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Sample records for hybrid quantum mechanical-molecular

Quantum chemical approaches: semiempirical molecular orbital and hybrid quantum mechanical/molecular mechanical techniques.

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Bryce, Richard A; Hillier, Ian H

2014-01-01

The use of computational quantum chemical methods to aid drug discovery is surveyed. An overview of the various computational models spanning ab initio, density function theory, semiempirical molecular orbital (MO), and hybrid quantum mechanical (QM)/molecular mechanical (MM) methods is given and their strengths and weaknesses are highlighted, focussing on the challenge of obtaining the accuracy essential for them to make a meaningful contribution to drug discovery. Particular attention is given to hybrid QM/MM and semiempirical MO methods which have the potential to yield the necessary accurate predictions of macromolecular structure and reactivity. These methods are shown to have advanced the study of many aspects of substrate-ligand interactions relevant to drug discovery. Thus, the successful parametrization of semiempirical MO methods and QM/MM methods can be used to model noncovalent substrate-protein interactions, and to lead to improved scoring functions. QM/MM methods can be used in crystal structure refinement and are particularly valuable for modelling covalent protein-ligand interactions and can thus aid the design of transition state analogues. An extensive collection of examples from the areas of metalloenzyme structure, enzyme inhibition, and ligand binding affinities and scoring functions are used to illustrate the power of these techniques.
Biological Applications of Hybrid Quantum Mechanics/Molecular Mechanics Calculation

Directory of Open Access Journals (Sweden)

Jiyoung Kang

2012-01-01

Full Text Available Since in most cases biological macromolecular systems including solvent water molecules are remarkably large, the computational costs of performing ab initio calculations for the entire structures are prohibitive. Accordingly, QM calculations that are jointed with MM calculations are crucial to evaluate the long-range electrostatic interactions, which significantly affect the electronic structures of biological macromolecules. A UNIX-shell-based interface program connecting the quantum mechanics (QMs and molecular mechanics (MMs calculation engines, GAMESS and AMBER, was developed in our lab. The system was applied to a metalloenzyme, azurin, and PU.1-DNA complex; thereby, the significance of the environmental effects on the electronic structures of the site of interest was elucidated. Subsequently, hybrid QM/MM molecular dynamics (MD simulation using the calculation system was employed for investigation of mechanisms of hydrolysis (editing reaction in leucyl-tRNA synthetase complexed with the misaminoacylated tRNALeu, and a novel mechanism of the enzymatic reaction was revealed. Thus, our interface program can play a critical role as a powerful tool for state-of-the-art sophisticated hybrid ab initio QM/MM MD simulations of large systems, such as biological macromolecules.
Performance assessment of semiempirical molecular orbital methods in describing halogen bonding: quantum mechanical and quantum mechanical/molecular mechanical-molecular dynamics study.

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Ibrahim, Mahmoud A A

2011-10-24

The performance of semiempirical molecular-orbital methods--MNDO, MNDO-d, AM1, RM1, PM3 and PM6--in describing halogen bonding was evaluated, and the results were compared with molecular mechanical (MM) and quantum mechanical (QM) data. Three types of performance were assessed: (1) geometrical optimizations and binding energy calculations for 27 halogen-containing molecules complexed with various Lewis bases (Two of the tested methods, AM1 and RM1, gave results that agree with the QM data.); (2) charge distribution calculations for halobenzene molecules, determined by calculating the solvation free energies of the molecules relative to benzene in explicit and implicit generalized Born (GB) solvents (None of the methods gave results that agree with the experimental data.); and (3) appropriateness of the semiempirical methods in the hybrid quantum-mechanical/molecular-mechanical (QM/MM) scheme, investigated by studying the molecular inhibition of CK2 protein by eight halobenzimidazole and -benzotriazole derivatives using hybrid QM/MM molecular-dynamics (MD) simulations with the inhibitor described at the QM level by the AM1 method and the rest of the system described at the MM level. The pure MM approach with inclusion of an extra point of positive charge on the halogen atom approach gave better results than the hybrid QM/MM approach involving the AM1 method. Also, in comparison with the pure MM-GBSA (generalized Born surface area) binding energies and experimental data, the calculated QM/MM-GBSA binding energies of the inhibitors were improved by replacing the G(GB,QM/MM) solvation term with the corresponding G(GB,MM) term.
Quantum Mechanics/Molecular Mechanics Method Combined with Hybrid All-Atom and Coarse-Grained Model: Theory and Application on Redox Potential Calculations.

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Shen, Lin; Yang, Weitao

2016-04-12

We developed a new multiresolution method that spans three levels of resolution with quantum mechanical, atomistic molecular mechanical, and coarse-grained models. The resolution-adapted all-atom and coarse-grained water model, in which an all-atom structural description of the entire system is maintained during the simulations, is combined with the ab initio quantum mechanics and molecular mechanics method. We apply this model to calculate the redox potentials of the aqueous ruthenium and iron complexes by using the fractional number of electrons approach and thermodynamic integration simulations. The redox potentials are recovered in excellent accordance with the experimental data. The speed-up of the hybrid all-atom and coarse-grained water model renders it computationally more attractive. The accuracy depends on the hybrid all-atom and coarse-grained water model used in the combined quantum mechanical and molecular mechanical method. We have used another multiresolution model, in which an atomic-level layer of water molecules around redox center is solvated in supramolecular coarse-grained waters for the redox potential calculations. Compared with the experimental data, this alternative multilayer model leads to less accurate results when used with the coarse-grained polarizable MARTINI water or big multipole water model for the coarse-grained layer.
Quantum Mechanics/Molecular Mechanics Modeling of Drug Metabolism

DEFF Research Database (Denmark)

Lonsdale, Richard; Fort, Rachel M; Rydberg, Patrik

2016-01-01

)-mexiletine in CYP1A2 with hybrid quantum mechanics/molecular mechanics (QM/MM) methods, providing a more detailed and realistic model. Multiple reaction barriers have been calculated at the QM(B3LYP-D)/MM(CHARMM27) level for the direct N-oxidation and H-abstraction/rebound mechanisms. Our calculated barriers......The mechanism of cytochrome P450(CYP)-catalyzed hydroxylation of primary amines is currently unclear and is relevant to drug metabolism; previous small model calculations have suggested two possible mechanisms: direct N-oxidation and H-abstraction/rebound. We have modeled the N-hydroxylation of (R...... indicate that the direct N-oxidation mechanism is preferred and proceeds via the doublet spin state of Compound I. Molecular dynamics simulations indicate that the presence of an ordered water molecule in the active site assists in the binding of mexiletine in the active site...
Quantum Mechanics/Molecular Mechanics Study of the Sialyltransferase Reaction Mechanism.

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Hamada, Yojiro; Kanematsu, Yusuke; Tachikawa, Masanori

2016-10-11

The sialyltransferase is an enzyme that transfers the sialic acid moiety from cytidine 5'-monophospho-N-acetyl-neuraminic acid (CMP-NeuAc) to the terminal position of glycans. To elucidate the catalytic mechanism of sialyltransferase, we explored the potential energy surface along the sialic acid transfer reaction coordinates by the hybrid quantum mechanics/molecular mechanics method on the basis of the crystal structure of sialyltransferase CstII. Our calculation demonstrated that CstII employed an S N 1-like reaction mechanism via the formation of a short-lived oxocarbenium ion intermediate. The computational barrier height was 19.5 kcal/mol, which reasonably corresponded with the experimental reaction rate. We also found that two tyrosine residues (Tyr156 and Tyr162) played a vital role in stabilizing the intermediate and the transition states by quantum mechanical interaction with CMP.
An Estimation of Hybrid Quantum Mechanical Molecular Mechanical Polarization Energies for Small Molecules Using Polarizable Force-Field Approaches.

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Huang, Jing; Mei, Ye; König, Gerhard; Simmonett, Andrew C; Pickard, Frank C; Wu, Qin; Wang, Lee-Ping; MacKerell, Alexander D; Brooks, Bernard R; Shao, Yihan

2017-02-14

In this work, we report two polarizable molecular mechanics (polMM) force field models for estimating the polarization energy in hybrid quantum mechanical molecular mechanical (QM/MM) calculations. These two models, named the potential of atomic charges (PAC) and potential of atomic dipoles (PAD), are formulated from the ab initio quantum mechanical (QM) response kernels for the prediction of the QM density response to an external molecular mechanical (MM) environment (as described by external point charges). The PAC model is similar to fluctuating charge (FQ) models because the energy depends on external electrostatic potential values at QM atomic sites; the PAD energy depends on external electrostatic field values at QM atomic sites, resembling induced dipole (ID) models. To demonstrate their uses, we apply the PAC and PAD models to 12 small molecules, which are solvated by TIP3P water. The PAC model reproduces the QM/MM polarization energy with a R 2 value of 0.71 for aniline (in 10,000 TIP3P water configurations) and 0.87 or higher for other 11 solute molecules, while the PAD model has a much better performance with R 2 values of 0.98 or higher. The PAC model reproduces reference QM/MM hydration free energies for 12 solute molecules with a RMSD of 0.59 kcal/mol. The PAD model is even more accurate, with a much smaller RMSD of 0.12 kcal/mol, with respect to the reference. This suggests that polarization effects, including both local charge distortion and intramolecular charge transfer, can be well captured by induced dipole type models with proper parametrization.
Mechanistic insights into Mg2+-independent prenylation by CloQ from classical molecular mechanics and hybrid quantum mechanics/molecular mechanics molecular dynamics simulations.

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Bayse, Craig A; Merz, Kenneth M

2014-08-05

Understanding the mechanism of prenyltransferases is important to the design of engineered proteins capable of synthesizing derivatives of naturally occurring therapeutic agents. CloQ is a Mg(2+)-independent aromatic prenyltransferase (APTase) that transfers a dimethylallyl group to 4-hydroxyphenylpyruvate in the biosynthetic pathway for clorobiocin. APTases consist of a common ABBA fold that defines a β-barrel containing the reaction cavity. Positively charged basic residues line the inside of the β-barrel of CloQ to activate the pyrophosphate leaving group to replace the function of the Mg(2+) cofactor in other APTases. Classical molecular dynamics simulations of CloQ, its E281G and F68S mutants, and the related NovQ were used to explore the binding of the 4-hydroxyphenylpyruvate (4HPP) and dimethylallyl diphosphate substrates in the reactive cavity and the role of various conserved residues. Hybrid quantum mechanics/molecular mechanics potential of mean force (PMF) calculations show that the effect of the replacement of the Mg(2+) cofactor with basic residues yields a similar activation barrier for prenylation to Mg(2+)-dependent APTases like NphB. The topology of the binding pocket for 4HPP is important for selective prenylation at the ortho position of the ring. Methylation at this position alters the conformation of the substrate for O-prenylation at the phenol group. Further, a two-dimensional PMF scan shows that a "reverse" prenylation product may be a possible target for protein engineering.
Benchmarking Quantum Mechanics/Molecular Mechanics (QM/MM) Methods on the Thymidylate Synthase-Catalyzed Hydride Transfer.

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Świderek, Katarzyna; Arafet, Kemel; Kohen, Amnon; Moliner, Vicent

2017-03-14

Given the ubiquity of hydride-transfer reactions in enzyme-catalyzed processes, identifying the appropriate computational method for evaluating such biological reactions is crucial to perform theoretical studies of these processes. In this paper, the hydride-transfer step catalyzed by thymidylate synthase (TSase) is studied by examining hybrid quantum mechanics/molecular mechanics (QM/MM) potentials via multiple semiempirical methods and the M06-2X hybrid density functional. Calculations of protium and tritium transfer in these reactions across a range of temperatures allowed calculation of the temperature dependence of kinetic isotope effects (KIE). Dynamics and quantum-tunneling effects are revealed to have little effect on the reaction rate, but are significant in determining the KIEs and their temperature dependence. A good agreement with experiments is found, especially when computed for RM1/MM simulations. The small temperature dependence of quantum tunneling corrections and the quasiclassical contribution term cancel each other, while the recrossing transmission coefficient seems to be temperature-independent over the interval of 5-40 °C.
Simulation with quantum mechanics/molecular mechanics for drug discovery.

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Barbault, Florent; Maurel, François

2015-10-01

Biological macromolecules, such as proteins or nucleic acids, are (still) molecules and thus they follow the same chemical rules that any simple molecule follows, even if their size generally renders accurate studies unhelpful. However, in the context of drug discovery, a detailed analysis of ligand association is required for understanding or predicting their interactions and hybrid quantum mechanics/molecular mechanics (QM/MM) computations are relevant tools to help elucidate this process. In this review, the authors explore the use of QM/MM for drug discovery. After a brief description of the molecular mechanics (MM) technique, the authors describe the subtractive and additive techniques for QM/MM computations. The authors then present several application cases in topics involved in drug discovery. QM/MM have been widely employed during the last decades to study chemical processes such as enzyme-inhibitor interactions. However, despite the enthusiasm around this area, plain MM simulations may be more meaningful than QM/MM. To obtain reliable results, the authors suggest fixing several keystone parameters according to the underlying chemistry of each studied system.
Chemical Shifts of the Carbohydrate Binding Domain of Galectin-3 from Magic Angle Spinning NMR and Hybrid Quantum Mechanics/Molecular Mechanics Calculations.

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Kraus, Jodi; Gupta, Rupal; Yehl, Jenna; Lu, Manman; Case, David A; Gronenborn, Angela M; Akke, Mikael; Polenova, Tatyana

2018-03-22

Magic angle spinning NMR spectroscopy is uniquely suited to probe the structure and dynamics of insoluble proteins and protein assemblies at atomic resolution, with NMR chemical shifts containing rich information about biomolecular structure. Access to this information, however, is problematic, since accurate quantum mechanical calculation of chemical shifts in proteins remains challenging, particularly for 15 N H . Here we report on isotropic chemical shift predictions for the carbohydrate recognition domain of microcrystalline galectin-3, obtained from using hybrid quantum mechanics/molecular mechanics (QM/MM) calculations, implemented using an automated fragmentation approach, and using very high resolution (0.86 Å lactose-bound and 1.25 Å apo form) X-ray crystal structures. The resolution of the X-ray crystal structure used as an input into the AF-NMR program did not affect the accuracy of the chemical shift calculations to any significant extent. Excellent agreement between experimental and computed shifts is obtained for 13 C α , while larger scatter is observed for 15 N H chemical shifts, which are influenced to a greater extent by electrostatic interactions, hydrogen bonding, and solvation.
Quantum mechanical/molecular mechanical and docking study of the novel analogues based on hybridization of common pharmacophores as potential anti-breast cancer agents.

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Asadi, Parvin; Khodarahmi, Ghadamali; Farrokhpour, Hossein; Hassanzadeh, Farshid; Saghaei, Lotfollah

2017-06-01

In an attempt to identify some new potential leads as anti-breast cancer agents, novel hybrid compounds were designed by molecular hybridization approach. These derivatives were structurally derived from hybrid benzofuran-imidazole and quinazolinone derivatives, which had shown good cytotoxicity against the breast cancer cell line (MCF-7). Since aromatase enzyme (CYP19) is highly expressed in the MCF-7 cell line, the binding of these novel hybrid compounds to aromatase was investigated using the docking method. In this study, due to the positive charge on the imidazole ring of the designed ligands and also, the presence of heme iron in the active site of the enzyme, it was decided to optimize the ligand inside the protein to obtain more realistic atomic charges for it. Quantum mechanical/molecular mechanical (QM/MM) method was used to obtain more accurate atomic charges of ligand for docking calculations by considering the polarization effects of CYP19 on ligands. It was observed that the refitted charge improved the binding energy of the docked compounds. Also, the results showed that these novel hybrid compounds were adopted properly within the aromatase binding site, thereby suggesting that they could be potential inhibitors of aromatase. The main binding modes in these complexes were through hydrophobic and H bond interactions showing agreement with the basic physicochemical features of known anti aromatase compounds. Finally, the complex structures obtained from the docking study were used for single point QM/MM calculations to obtain more accurate electronic interaction energy, considering the electronic polarization of the ligand by its protein environment.
Strain-mediated coupling in a quantum dot-mechanical oscillator hybrid system.

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Yeo, I; de Assis, P-L; Gloppe, A; Dupont-Ferrier, E; Verlot, P; Malik, N S; Dupuy, E; Claudon, J; Gérard, J-M; Auffèves, A; Nogues, G; Seidelin, S; Poizat, J-Ph; Arcizet, O; Richard, M

2014-02-01

Recent progress in nanotechnology has allowed the fabrication of new hybrid systems in which a single two-level system is coupled to a mechanical nanoresonator. In such systems the quantum nature of a macroscopic degree of freedom can be revealed and manipulated. This opens up appealing perspectives for quantum information technologies, and for the exploration of the quantum-classical boundary. Here we present the experimental realization of a monolithic solid-state hybrid system governed by material strain: a quantum dot is embedded within a nanowire that features discrete mechanical resonances corresponding to flexural vibration modes. Mechanical vibrations result in a time-varying strain field that modulates the quantum dot transition energy. This approach simultaneously offers a large light-extraction efficiency and a large exciton-phonon coupling strength g0. By means of optical and mechanical spectroscopy, we find that g0/2 π is nearly as large as the mechanical frequency, a criterion that defines the ultrastrong coupling regime.
Exact and Optimal Quantum Mechanics/Molecular Mechanics Boundaries.

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Sun, Qiming; Chan, Garnet Kin-Lic

2014-09-09

Motivated by recent work in density matrix embedding theory, we define exact link orbitals that capture all quantum mechanical (QM) effects across arbitrary quantum mechanics/molecular mechanics (QM/MM) boundaries. Exact link orbitals are rigorously defined from the full QM solution, and their number is equal to the number of orbitals in the primary QM region. Truncating the exact set yields a smaller set of link orbitals optimal with respect to reproducing the primary region density matrix. We use the optimal link orbitals to obtain insight into the limits of QM/MM boundary treatments. We further analyze the popular general hybrid orbital (GHO) QM/MM boundary across a test suite of molecules. We find that GHOs are often good proxies for the most important optimal link orbital, although there is little detailed correlation between the detailed GHO composition and optimal link orbital valence weights. The optimal theory shows that anions and cations cannot be described by a single link orbital. However, expanding to include the second most important optimal link orbital in the boundary recovers an accurate description. The second optimal link orbital takes the chemically intuitive form of a donor or acceptor orbital for charge redistribution, suggesting that optimal link orbitals can be used as interpretative tools for electron transfer. We further find that two optimal link orbitals are also sufficient for boundaries that cut across double bonds. Finally, we suggest how to construct "approximately" optimal link orbitals for practical QM/MM calculations.
Quantum mechanics/coarse-grained molecular mechanics (QM/CG-MM).

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Sinitskiy, Anton V; Voth, Gregory A

2018-01-07

Numerous molecular systems, including solutions, proteins, and composite materials, can be modeled using mixed-resolution representations, of which the quantum mechanics/molecular mechanics (QM/MM) approach has become the most widely used. However, the QM/MM approach often faces a number of challenges, including the high cost of repetitive QM computations, the slow sampling even for the MM part in those cases where a system under investigation has a complex dynamics, and a difficulty in providing a simple, qualitative interpretation of numerical results in terms of the influence of the molecular environment upon the active QM region. In this paper, we address these issues by combining QM/MM modeling with the methodology of "bottom-up" coarse-graining (CG) to provide the theoretical basis for a systematic quantum-mechanical/coarse-grained molecular mechanics (QM/CG-MM) mixed resolution approach. A derivation of the method is presented based on a combination of statistical mechanics and quantum mechanics, leading to an equation for the effective Hamiltonian of the QM part, a central concept in the QM/CG-MM theory. A detailed analysis of different contributions to the effective Hamiltonian from electrostatic, induction, dispersion, and exchange interactions between the QM part and the surroundings is provided, serving as a foundation for a potential hierarchy of QM/CG-MM methods varying in their accuracy and computational cost. A relationship of the QM/CG-MM methodology to other mixed resolution approaches is also discussed.
Quantum mechanics/coarse-grained molecular mechanics (QM/CG-MM)

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Sinitskiy, Anton V.; Voth, Gregory A.

2018-01-01

Numerous molecular systems, including solutions, proteins, and composite materials, can be modeled using mixed-resolution representations, of which the quantum mechanics/molecular mechanics (QM/MM) approach has become the most widely used. However, the QM/MM approach often faces a number of challenges, including the high cost of repetitive QM computations, the slow sampling even for the MM part in those cases where a system under investigation has a complex dynamics, and a difficulty in providing a simple, qualitative interpretation of numerical results in terms of the influence of the molecular environment upon the active QM region. In this paper, we address these issues by combining QM/MM modeling with the methodology of "bottom-up" coarse-graining (CG) to provide the theoretical basis for a systematic quantum-mechanical/coarse-grained molecular mechanics (QM/CG-MM) mixed resolution approach. A derivation of the method is presented based on a combination of statistical mechanics and quantum mechanics, leading to an equation for the effective Hamiltonian of the QM part, a central concept in the QM/CG-MM theory. A detailed analysis of different contributions to the effective Hamiltonian from electrostatic, induction, dispersion, and exchange interactions between the QM part and the surroundings is provided, serving as a foundation for a potential hierarchy of QM/CG-MM methods varying in their accuracy and computational cost. A relationship of the QM/CG-MM methodology to other mixed resolution approaches is also discussed.
Sampling Molecular Conformers in Solution with Quantum Mechanical Accuracy at a Nearly Molecular-Mechanics Cost.

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Rosa, Marta; Micciarelli, Marco; Laio, Alessandro; Baroni, Stefano

2016-09-13

We introduce a method to evaluate the relative populations of different conformers of molecular species in solution, aiming at quantum mechanical accuracy, while keeping the computational cost at a nearly molecular-mechanics level. This goal is achieved by combining long classical molecular-dynamics simulations to sample the free-energy landscape of the system, advanced clustering techniques to identify the most relevant conformers, and thermodynamic perturbation theory to correct the resulting populations, using quantum-mechanical energies from density functional theory. A quantitative criterion for assessing the accuracy thus achieved is proposed. The resulting methodology is demonstrated in the specific case of cyanin (cyanidin-3-glucoside) in water solution.
Pitfall in quantum mechanical/molecular mechanical molecular dynamics simulation of small solutes in solution.

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Hu, Hao; Liu, Haiyan

2013-05-30

Developments in computing hardware and algorithms have made direct molecular dynamics simulation with the combined quantum mechanical/molecular mechanical methods affordable for small solute molecules in solution, in which much improved accuracy can be obtained via the quantum mechanical treatment of the solute molecule and even sometimes water molecules in the first solvation shell. However, unlike the conventional molecular mechanical simulations of large molecules, e.g., proteins, in solutions, special care must be taken in the technical details of the simulation, including the thermostat of the solute/solvent system, so that the conformational space of the solute molecules can be properly sampled. We show here that the common setup for classical molecular mechanical molecular dynamics simulations, such as the Berendsen or single Nose-Hoover thermostat, and/or rigid water models could lead to pathological sampling of the solutes' conformation. In the extreme example of a methanol molecule in aqueous solution, improper and sluggish setups could generate two peaks in the distribution of the O-H bond length. We discuss the factors responsible for this somewhat unexpected result and evoke a simple and ancient technical fix-up to resolve this problem.
Hybrid Quantum Mechanics/Molecular Mechanics/Coarse Grained Modeling: A Triple-Resolution Approach for Biomolecular Systems.

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Sokkar, Pandian; Boulanger, Eliot; Thiel, Walter; Sanchez-Garcia, Elsa

2015-04-14

We present a hybrid quantum mechanics/molecular mechanics/coarse-grained (QM/MM/CG) multiresolution approach for solvated biomolecular systems. The chemically important active-site region is treated at the QM level. The biomolecular environment is described by an atomistic MM force field, and the solvent is modeled with the CG Martini force field using standard or polarizable (pol-CG) water. Interactions within the QM, MM, and CG regions, and between the QM and MM regions, are treated in the usual manner, whereas the CG-MM and CG-QM interactions are evaluated using the virtual sites approach. The accuracy and efficiency of our implementation is tested for two enzymes, chorismate mutase (CM) and p-hydroxybenzoate hydroxylase (PHBH). In CM, the QM/MM/CG potential energy scans along the reaction coordinate yield reaction energies that are too large, both for the standard and polarizable Martini CG water models, which can be attributed to adverse effects of using large CG water beads. The inclusion of an atomistic MM water layer (10 Å for uncharged CG water and 5 Å for polarizable CG water) around the QM region improves the energy profiles compared to the reference QM/MM calculations. In analogous QM/MM/CG calculations on PHBH, the use of the pol-CG description for the outer water does not affect the stabilization of the highly charged FADHOOH-pOHB transition state compared to the fully atomistic QM/MM calculations. Detailed performance analysis in a glycine-water model system indicates that computation times for QM energy and gradient evaluations at the density functional level are typically reduced by 40-70% for QM/MM/CG relative to fully atomistic QM/MM calculations.
Density-Dependent Formulation of Dispersion-Repulsion Interactions in Hybrid Multiscale Quantum/Molecular Mechanics (QM/MM) Models

DEFF Research Database (Denmark)

Curutchet, Carles; Cupellini, Lorenzo; Kongsted, Jacob

2018-01-01

embedding approaches, respectively, nonelectrostatic dispersion and repulsion interactions are instead commonly described through classical potentials despite their quantum mechanical origin. Here we present an extension of the Tkatchenko-Scheffler semiempirical van der Waals (vdWTS) scheme aimed......Mixed multiscale quantum/molecular mechanics (QM/MM) models are widely used to explore the structure, reactivity, and electronic properties of complex chemical systems. Whereas such models typically include electrostatics and potentially polarization in so-called electrostatic and polarizable...... at describing dispersion and repulsion interactions between quantum and classical regions within a QM/MM polarizable embedding framework. Starting from the vdWTSexpression, we define a dispersion and a repulsion term, both of them density-dependent and consistently based on a Lennard-Jones-like potential. We...

Coherent Dynamics of a Hybrid Quantum Spin-Mechanical Oscillator System

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Lee, Kenneth William, III

A fully functional quantum computer must contain at least two important components: a quantum memory for storing and manipulating quantum information and a quantum data bus to securely transfer information between quantum memories. Typically, a quantum memory is composed of a matter system, such as an atom or an electron spin, due to their prolonged quantum coherence. Alternatively, a quantum data bus is typically composed of some propagating degree of freedom, such as a photon, which can retain quantum information over long distances. Therefore, a quantum computer will likely be a hybrid quantum device, consisting of two or more disparate quantum systems. However, there must be a reliable and controllable quantum interface between the memory and bus in order to faithfully interconvert quantum information. The current engineering challenge for quantum computers is scaling the device to large numbers of controllable quantum systems, which will ultimately depend on the choice of the quantum elements and interfaces utilized in the device. In this thesis, we present and characterize a hybrid quantum device comprised of single nitrogen-vacancy (NV) centers embedded in a high quality factor diamond mechanical oscillator. The electron spin of the NV center is a leading candidate for the realization of a quantum memory due to its exceptional quantum coherence times. On the other hand, mechanical oscillators are highly sensitive to a wide variety of external forces, and have the potential to serve as a long-range quantum bus between quantum systems of disparate energy scales. These two elements are interfaced through crystal strain generated by vibrations of the mechanical oscillator. Importantly, a strain interface allows for a scalable architecture, and furthermore, opens the door to integration into a larger quantum network through coupling to an optical interface. There are a few important engineering challenges associated with this device. First, there have been no
Combined quantum and molecular mechanics (QM/MM).

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Friesner, Richard A

2004-12-01

We describe the current state of the art of mixed quantum mechanics/molecular mechanics (QM/MM) methodology, with a particular focus on modeling of enzymatic reactions. Over the past decade, the effectiveness of these methods has increased dramatically, based on improved quantum chemical methods, advances in the description of the QM/MM interface, and reductions in the cost/performance of computing hardware. Two examples of pharmaceutically relevant applications, cytochrome P450 and class C β-lactamase, are presented.: © 2004 Elsevier Ltd . All rights reserved.
Dynamical coupling of plasmons and molecular excitations by hybrid quantum/classical calculations: time-domain approach

International Nuclear Information System (INIS)

Sakko, Arto; Rossi, Tuomas P; Nieminen, Risto M

2014-01-01

The presence of plasmonic material influences the optical properties of nearby molecules in untrivial ways due to the dynamical plasmon-molecule coupling. We combine quantum and classical calculation schemes to study this phenomenon in a hybrid system that consists of a Na 2 molecule located in the gap between two Au/Ag nanoparticles. The molecule is treated quantum-mechanically with time-dependent density-functional theory, and the nanoparticles with quasistatic classical electrodynamics. The nanoparticle dimer has a plasmon resonance in the visible part of the electromagnetic spectrum, and the Na 2 molecule has an electron-hole excitation in the same energy range. Due to the dynamical interaction of the two subsystems the plasmon and the molecular excitations couple, creating a hybridized molecular-plasmon excited state. This state has unique properties that yield e.g. enhanced photoabsorption compared to the freestanding Na 2 molecule. The computational approach used enables decoupling of the mutual plasmon-molecule interaction, and our analysis verifies that it is not legitimate to neglect the backcoupling effect when describing the dynamical interaction between plasmonic material and nearby molecules. Time-resolved analysis shows nearly instantaneous formation of the coupled state, and provides an intuitive picture of the underlying physics. (paper)
A pseudobond parametrization for improved electrostatics in quantum mechanical/molecular mechanical simulations of enzymes.

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Parks, Jerry M; Hu, Hao; Cohen, Aron J; Yang, Weitao

2008-10-21

The pseudobond method is used in quantum mechanical/molecular mechanical (QM/MM) simulations in which a covalent bond connects the quantum mechanical and classical subsystems. In this method, the molecular mechanical boundary atom is replaced by a special quantum mechanical atom with one free valence that forms a bond with the rest of the quantum mechanical subsystem. This boundary atom is modified through the use of a parametrized effective core potential and basis set. The pseudobond is designed to reproduce the properties of the covalent bond that it has replaced, while invoking as small a perturbation as possible on the system. Following the work of Zhang [J. Chem. Phys. 122, 024114 (2005)], we have developed new pseudobond parameters for use in the simulation of enzymatic systems. Our parameters yield improved electrostatics and deprotonation energies, while at the same time maintaining accurate geometries. We provide parameters for C(ps)(sp(3))-C(sp(3)), C(ps)(sp(3))-C(sp(2),carbonyl), and C(ps)(sp(3))-N(sp(3)) pseudobonds, which allow the interface between the quantum mechanical and molecular mechanical subsystems to be constructed at either the C(alpha)-C(beta) bond of a given amino acid residue or along the peptide backbone. In addition, we demonstrate the efficiency of our parametrization method by generating residue-specific pseudobond parameters for a single amino acid. Such an approach may enable higher accuracy than general purpose parameters for specific QM/MM applications.
Cation solvation with quantum chemical effects modeled by a size-consistent multi-partitioning quantum mechanics/molecular mechanics method.

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Watanabe, Hiroshi C; Kubillus, Maximilian; Kubař, Tomáš; Stach, Robert; Mizaikoff, Boris; Ishikita, Hiroshi

2017-07-21

In the condensed phase, quantum chemical properties such as many-body effects and intermolecular charge fluctuations are critical determinants of the solvation structure and dynamics. Thus, a quantum mechanical (QM) molecular description is required for both solute and solvent to incorporate these properties. However, it is challenging to conduct molecular dynamics (MD) simulations for condensed systems of sufficient scale when adapting QM potentials. To overcome this problem, we recently developed the size-consistent multi-partitioning (SCMP) quantum mechanics/molecular mechanics (QM/MM) method and realized stable and accurate MD simulations, using the QM potential to a benchmark system. In the present study, as the first application of the SCMP method, we have investigated the structures and dynamics of Na + , K + , and Ca 2+ solutions based on nanosecond-scale sampling, a sampling 100-times longer than that of conventional QM-based samplings. Furthermore, we have evaluated two dynamic properties, the diffusion coefficient and difference spectra, with high statistical certainty. Furthermore the calculation of these properties has not previously been possible within the conventional QM/MM framework. Based on our analysis, we have quantitatively evaluated the quantum chemical solvation effects, which show distinct differences between the cations.
A Molecular Dynamics (MD) and Quantum Mechanics/Molecular Mechanics (QM/MM) Study on Ornithine Cyclodeaminase (OCD): A Tale of Two Iminiums

Science.gov (United States)

Ion, Bogdan F.; Bushnell, Eric A. C.; De Luna, Phil; Gauld, James W.

2012-01-01

Ornithine cyclodeaminase (OCD) is an NAD+-dependent deaminase that is found in bacterial species such as Pseudomonas putida. Importantly, it catalyzes the direct conversion of the amino acid L-ornithine to L-proline. Using molecular dynamics (MD) and a hybrid quantum mechanics/molecular mechanics (QM/MM) method in the ONIOM formalism, the catalytic mechanism of OCD has been examined. The rate limiting step is calculated to be the initial step in the overall mechanism: hydride transfer from the L-ornithine’s Cα–H group to the NAD+ cofactor with concomitant formation of a Cα=NH2 + Schiff base with a barrier of 90.6 kJ mol−1. Importantly, no water is observed within the active site during the MD simulations suitably positioned to hydrolyze the Cα=NH2 + intermediate to form the corresponding carbonyl. Instead, the reaction proceeds via a non-hydrolytic mechanism involving direct nucleophilic attack of the δ-amine at the Cα-position. This is then followed by cleavage and loss of the α-NH2 group to give the Δ1-pyrroline-2-carboxylate that is subsequently reduced to L-proline. PMID:23202934
A Molecular Dynamics (MD and Quantum Mechanics/Molecular Mechanics (QM/MM Study on Ornithine Cyclodeaminase (OCD: A Tale of Two Iminiums

Directory of Open Access Journals (Sweden)

James W. Gauld

2012-10-01

Full Text Available Ornithine cyclodeaminase (OCD is an NAD+-dependent deaminase that is found in bacterial species such as Pseudomonas putida. Importantly, it catalyzes the direct conversion of the amino acid L-ornithine to L-proline. Using molecular dynamics (MD and a hybrid quantum mechanics/molecular mechanics (QM/MM method in the ONIOM formalism, the catalytic mechanism of OCD has been examined. The rate limiting step is calculated to be the initial step in the overall mechanism: hydride transfer from the L-ornithine’s Cα–H group to the NAD+ cofactor with concomitant formation of a Cα=NH2+ Schiff base with a barrier of 90.6 kJ mol−1. Importantly, no water is observed within the active site during the MD simulations suitably positioned to hydrolyze the Cα=NH2+ intermediate to form the corresponding carbonyl. Instead, the reaction proceeds via a non-hydrolytic mechanism involving direct nucleophilic attack of the δ-amine at the Cα-position. This is then followed by cleavage and loss of the α-NH2 group to give the Δ1-pyrroline-2-carboxylate that is subsequently reduced to L-proline.
Photochemical reactions in biological systems: probing the effect of the environment by means of hybrid quantum chemistry/molecular mechanics simulations.

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Boggio-Pasqua, Martial; Burmeister, Carl F; Robb, Michael A; Groenhof, Gerrit

2012-06-14

Organisms have evolved a wide variety of mechanisms to utilize and respond to light. In many cases, the biological response is mediated by structural changes that follow photon absorption in a protein complex. The initial step in such cases is normally the photoisomerization of a highly conjugated prosthetic group. To understand better the factors controlling the isomerization, we perform atomistic molecular dynamics simulations. In this perspective article we briefly review the key theoretical concepts of photochemical reactions and present a practical simulation scheme for simulating photochemical reactions in biomolecular systems. In our scheme, a multi-configurational quantum mechanical description is used to model the electronic rearrangement for those parts of the system that are involved in the photon absorption. For the remainder, typically consisting of the apo-protein and the solvent, a simple force field model is used. The interactions in the systems are thus computed within a hybrid quantum/classical framework. Forces are calculated on-the-fly, and a diabatic surface hopping procedure is used to model the excited-state decay. To demonstrate how this method is used we review our studies on photoactivation of the photoactive yellow protein, a bacterial photoreceptor. We will show what information can be obtained from the simulations, and, by comparing to recent experimental findings, what the limitations of our simulations are.
Coulomb Mediated Hybridization of Excitons in Coupled Quantum Dots.

Science.gov (United States)

Ardelt, P-L; Gawarecki, K; Müller, K; Waeber, A M; Bechtold, A; Oberhofer, K; Daniels, J M; Klotz, F; Bichler, M; Kuhn, T; Krenner, H J; Machnikowski, P; Finley, J J

2016-02-19

We report Coulomb mediated hybridization of excitonic states in optically active InGaAs quantum dot molecules. By probing the optical response of an individual quantum dot molecule as a function of the static electric field applied along the molecular axis, we observe unexpected avoided level crossings that do not arise from the dominant single-particle tunnel coupling. We identify a new few-particle coupling mechanism stemming from Coulomb interactions between different neutral exciton states. Such Coulomb resonances hybridize the exciton wave function over four different electron and hole single-particle orbitals. Comparisons of experimental observations with microscopic eight-band k·p calculations taking into account a realistic quantum dot geometry show good agreement and reveal that the Coulomb resonances arise from broken symmetry in the artificial semiconductor molecule.
Quantum Mechanics/Molecular Mechanics Free Energy Maps and Nonadiabatic Simulations for a Photochemical Reaction in DNA: Cyclobutane Thymine Dimer.

Science.gov (United States)

Mendieta-Moreno, Jesús I; Trabada, Daniel G; Mendieta, Jesús; Lewis, James P; Gómez-Puertas, Paulino; Ortega, José

2016-11-03

The absorption of ultraviolet radiation by DNA may result in harmful genetic lesions that affect DNA replication and transcription, ultimately causing mutations, cancer, and/or cell death. We analyze the most abundant photochemical reaction in DNA, the cyclobutane thymine dimer, using hybrid quantum mechanics/molecular mechanics (QM/MM) techniques and QM/MM nonadiabatic molecular dynamics. We find that, due to its double helix structure, DNA presents a free energy barrier between nonreactive and reactive conformations leading to the photolesion. Moreover, our nonadiabatic simulations show that most of the photoexcited reactive conformations return to standard B-DNA conformations after an ultrafast nonradiative decay to the ground state. This work highlights the importance of dynamical effects (free energy, excited-state dynamics) for the study of photochemical reactions in biological systems.
A quantum-mechanics molecular-mechanics scheme for extended systems

International Nuclear Information System (INIS)

Hunt, Diego; Scherlis, Damián A; Sanchez, Veronica M

2016-01-01

We introduce and discuss a hybrid quantum-mechanics molecular-mechanics (QM-MM) approach for Car–Parrinello DFT simulations with pseudopotentials and planewaves basis, designed for the treatment of periodic systems. In this implementation the MM atoms are considered as additional QM ions having fractional charges of either sign, which provides conceptual and computational simplicity by exploiting the machinery already existing in planewave codes to deal with electrostatics in periodic boundary conditions. With this strategy, both the QM and MM regions are contained in the same supercell, which determines the periodicity for the whole system. Thus, while this method is not meant to compete with non-periodic QM-MM schemes able to handle extremely large but finite MM regions, it is shown that for periodic systems of a few hundred atoms, our approach provides substantial savings in computational times by treating classically a fraction of the particles. The performance and accuracy of the method is assessed through the study of energetic, structural, and dynamical aspects of the water dimer and of the aqueous bulk phase. Finally, the QM-MM scheme is applied to the computation of the vibrational spectra of water layers adsorbed at the TiO 2 anatase (1 0 1) solid–liquid interface. This investigation suggests that the inclusion of a second monolayer of H 2 O molecules is sufficient to induce on the first adsorbed layer, a vibrational dynamics similar to that taking place in the presence of an aqueous environment. The present QM-MM scheme appears as a very interesting tool to efficiently perform molecular dynamics simulations of complex condensed matter systems, from solutions to nanoconfined fluids to different kind of interfaces. (paper)
A quantum-mechanics molecular-mechanics scheme for extended systems.

Science.gov (United States)

Hunt, Diego; Sanchez, Veronica M; Scherlis, Damián A

2016-08-24

We introduce and discuss a hybrid quantum-mechanics molecular-mechanics (QM-MM) approach for Car-Parrinello DFT simulations with pseudopotentials and planewaves basis, designed for the treatment of periodic systems. In this implementation the MM atoms are considered as additional QM ions having fractional charges of either sign, which provides conceptual and computational simplicity by exploiting the machinery already existing in planewave codes to deal with electrostatics in periodic boundary conditions. With this strategy, both the QM and MM regions are contained in the same supercell, which determines the periodicity for the whole system. Thus, while this method is not meant to compete with non-periodic QM-MM schemes able to handle extremely large but finite MM regions, it is shown that for periodic systems of a few hundred atoms, our approach provides substantial savings in computational times by treating classically a fraction of the particles. The performance and accuracy of the method is assessed through the study of energetic, structural, and dynamical aspects of the water dimer and of the aqueous bulk phase. Finally, the QM-MM scheme is applied to the computation of the vibrational spectra of water layers adsorbed at the TiO2 anatase (1 0 1) solid-liquid interface. This investigation suggests that the inclusion of a second monolayer of H2O molecules is sufficient to induce on the first adsorbed layer, a vibrational dynamics similar to that taking place in the presence of an aqueous environment. The present QM-MM scheme appears as a very interesting tool to efficiently perform molecular dynamics simulations of complex condensed matter systems, from solutions to nanoconfined fluids to different kind of interfaces.
An adaptive quantum mechanics/molecular mechanics method for the infrared spectrum of water: incorporation of the quantum effect between solute and solvent.

Science.gov (United States)

Watanabe, Hiroshi C; Banno, Misa; Sakurai, Minoru

2016-03-14

Quantum effects in solute-solvent interactions, such as the many-body effect and the dipole-induced dipole, are known to be critical factors influencing the infrared spectra of species in the liquid phase. For accurate spectrum evaluation, the surrounding solvent molecules, in addition to the solute of interest, should be treated using a quantum mechanical method. However, conventional quantum mechanics/molecular mechanics (QM/MM) methods cannot handle free QM solvent molecules during molecular dynamics (MD) simulation because of the diffusion problem. To deal with this problem, we have previously proposed an adaptive QM/MM "size-consistent multipartitioning (SCMP) method". In the present study, as the first application of the SCMP method, we demonstrate the reproduction of the infrared spectrum of liquid-phase water, and evaluate the quantum effect in comparison with conventional QM/MM simulations.
Atomistic insight into the catalytic mechanism of glycosyltransferases by combined quantum mechanics/molecular mechanics (QM/MM) methods.

Science.gov (United States)

Tvaroška, Igor

2015-02-11

Glycosyltransferases catalyze the formation of glycosidic bonds by assisting the transfer of a sugar residue from donors to specific acceptor molecules. Although structural and kinetic data have provided insight into mechanistic strategies employed by these enzymes, molecular modeling studies are essential for the understanding of glycosyltransferase catalyzed reactions at the atomistic level. For such modeling, combined quantum mechanics/molecular mechanics (QM/MM) methods have emerged as crucial. These methods allow the modeling of enzymatic reactions by using quantum mechanical methods for the calculation of the electronic structure of the active site models and treating the remaining enzyme environment by faster molecular mechanics methods. Herein, the application of QM/MM methods to glycosyltransferase catalyzed reactions is reviewed, and the insight from modeling of glycosyl transfer into the mechanisms and transition states structures of both inverting and retaining glycosyltransferases are discussed. Copyright © 2014 Elsevier Ltd. All rights reserved.
Quantum-classical hybrid dynamics – a summary

International Nuclear Information System (INIS)

Elze, Hans-Thomas

2013-01-01

A summary of a recently proposed description of quantum-classical hybrids is presented, which concerns quantum and classical degrees of freedom of a composite object that interact directly with each other. This is based on notions of classical Hamiltonian mechanics suitably extended to quantum mechanics.
Quantum Mechanics/Molecular Mechanics Modeling of Drug Metabolism: Mexiletine N-Hydroxylation by Cytochrome P450 1A2.

Science.gov (United States)

Lonsdale, Richard; Fort, Rachel M; Rydberg, Patrik; Harvey, Jeremy N; Mulholland, Adrian J

2016-06-20

The mechanism of cytochrome P450(CYP)-catalyzed hydroxylation of primary amines is currently unclear and is relevant to drug metabolism; previous small model calculations have suggested two possible mechanisms: direct N-oxidation and H-abstraction/rebound. We have modeled the N-hydroxylation of (R)-mexiletine in CYP1A2 with hybrid quantum mechanics/molecular mechanics (QM/MM) methods, providing a more detailed and realistic model. Multiple reaction barriers have been calculated at the QM(B3LYP-D)/MM(CHARMM27) level for the direct N-oxidation and H-abstraction/rebound mechanisms. Our calculated barriers indicate that the direct N-oxidation mechanism is preferred and proceeds via the doublet spin state of Compound I. Molecular dynamics simulations indicate that the presence of an ordered water molecule in the active site assists in the binding of mexiletine in the active site, but this is not a prerequisite for reaction via either mechanism. Several active site residues play a role in the binding of mexiletine in the active site, including Thr124 and Phe226. This work reveals key details of the N-hydroxylation of mexiletine and further demonstrates that mechanistic studies using QM/MM methods are useful for understanding drug metabolism.
A quantum mechanics/molecular mechanics study on the hydrolysis mechanism of New Delhi metallo-β-lactamase-1.

Science.gov (United States)

Zhu, Kongkai; Lu, Junyan; Liang, Zhongjie; Kong, Xiangqian; Ye, Fei; Jin, Lu; Geng, Heji; Chen, Yong; Zheng, Mingyue; Jiang, Hualiang; Li, Jun-Qian; Luo, Cheng

2013-03-01

New Delhi metallo-β-lactamase-1 (NDM-1) has emerged as a major global threat to human health for its rapid rate of dissemination and ability to make pathogenic microbes resistant to almost all known β-lactam antibiotics. In addition, effective NDM-1 inhibitors have not been identified to date. In spite of the plethora of structural and kinetic data available, the accurate molecular characteristics of and details on the enzymatic reaction of NDM-1 hydrolyzing β-lactam antibiotics remain incompletely understood. In this study, a combined computational approach including molecular docking, molecular dynamics simulations and quantum mechanics/molecular mechanics calculations was performed to characterize the catalytic mechanism of meropenem catalyzed by NDM-1. The quantum mechanics/molecular mechanics results indicate that the ionized D124 is beneficial to the cleavage of the C-N bond within the β-lactam ring. Meanwhile, it is energetically favorable to form an intermediate if no water molecule coordinates to Zn2. Moreover, according to the molecular dynamics results, the conserved residue K211 plays a pivotal role in substrate binding and catalysis, which is quite consistent with previous mutagenesis data. Our study provides detailed insights into the catalytic mechanism of NDM-1 hydrolyzing meropenem β-lactam antibiotics and offers clues for the discovery of new antibiotics against NDM-1 positive strains in clinical studies.
Hybrid quantum-classical modeling of quantum dot devices

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Kantner, Markus; Mittnenzweig, Markus; Koprucki, Thomas

2017-11-01

The design of electrically driven quantum dot devices for quantum optical applications asks for modeling approaches combining classical device physics with quantum mechanics. We connect the well-established fields of semiclassical semiconductor transport theory and the theory of open quantum systems to meet this requirement. By coupling the van Roosbroeck system with a quantum master equation in Lindblad form, we introduce a new hybrid quantum-classical modeling approach, which provides a comprehensive description of quantum dot devices on multiple scales: it enables the calculation of quantum optical figures of merit and the spatially resolved simulation of the current flow in realistic semiconductor device geometries in a unified way. We construct the interface between both theories in such a way, that the resulting hybrid system obeys the fundamental axioms of (non)equilibrium thermodynamics. We show that our approach guarantees the conservation of charge, consistency with the thermodynamic equilibrium and the second law of thermodynamics. The feasibility of the approach is demonstrated by numerical simulations of an electrically driven single-photon source based on a single quantum dot in the stationary and transient operation regime.
Hybrid Quantum Mechanics/Molecular Mechanics Solvation Scheme for Computing Free Energies of Reactions at Metal-Water Interfaces.

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Faheem, Muhammad; Heyden, Andreas

2014-08-12

We report the development of a quantum mechanics/molecular mechanics free energy perturbation (QM/MM-FEP) method for modeling chemical reactions at metal-water interfaces. This novel solvation scheme combines planewave density function theory (DFT), periodic electrostatic embedded cluster method (PEECM) calculations using Gaussian-type orbitals, and classical molecular dynamics (MD) simulations to obtain a free energy description of a complex metal-water system. We derive a potential of mean force (PMF) of the reaction system within the QM/MM framework. A fixed-size, finite ensemble of MM conformations is used to permit precise evaluation of the PMF of QM coordinates and its gradient defined within this ensemble. Local conformations of adsorbed reaction moieties are optimized using sequential MD-sampling and QM-optimization steps. An approximate reaction coordinate is constructed using a number of interpolated states and the free energy difference between adjacent states is calculated using the QM/MM-FEP method. By avoiding on-the-fly QM calculations and by circumventing the challenges associated with statistical averaging during MD sampling, a computational speedup of multiple orders of magnitude is realized. The method is systematically validated against the results of ab initio QM calculations and demonstrated for C-C cleavage in double-dehydrogenated ethylene glycol on a Pt (111) model surface.
Quantum Interactomics and Cancer Molecular Mechanisms: I. Report Outline

CERN Document Server

Baianu, I C

2004-01-01

Single cell interactomics in simpler organisms, as well as somatic cell interactomics in multicellular organisms, involve biomolecular interactions in complex signalling pathways that were recently represented in modular terms by quantum automata with ‘reversible behavior’ representing normal cell cycling and division. Other implications of such quantum automata, modular modeling of signaling pathways and cell differentiation during development are in the fields of neural plasticity and brain development leading to quantum-weave dynamic patterns and specific molecular processes underlying extensive memory, learning, anticipation mechanisms and the emergence of human consciousness during the early brain development in children. Cell interactomics is here represented for the first time as a mixture of ‘classical’ states that determine molecular dynamics subject to Boltzmann statistics and ‘steady-state’, metabolic (multi-stable) manifolds, together with ‘configuration’ spaces of metastable quant...

Density-Dependent Formulation of Dispersion-Repulsion Interactions in Hybrid Multiscale Quantum/Molecular Mechanics (QM/MM) Models.

Science.gov (United States)

Curutchet, Carles; Cupellini, Lorenzo; Kongsted, Jacob; Corni, Stefano; Frediani, Luca; Steindal, Arnfinn Hykkerud; Guido, Ciro A; Scalmani, Giovanni; Mennucci, Benedetta

2018-03-13

Mixed multiscale quantum/molecular mechanics (QM/MM) models are widely used to explore the structure, reactivity, and electronic properties of complex chemical systems. Whereas such models typically include electrostatics and potentially polarization in so-called electrostatic and polarizable embedding approaches, respectively, nonelectrostatic dispersion and repulsion interactions are instead commonly described through classical potentials despite their quantum mechanical origin. Here we present an extension of the Tkatchenko-Scheffler semiempirical van der Waals (vdW TS ) scheme aimed at describing dispersion and repulsion interactions between quantum and classical regions within a QM/MM polarizable embedding framework. Starting from the vdW TS expression, we define a dispersion and a repulsion term, both of them density-dependent and consistently based on a Lennard-Jones-like potential. We explore transferable atom type-based parametrization strategies for the MM parameters, based on either vdW TS calculations performed on isolated fragments or on a direct estimation of the parameters from atomic polarizabilities taken from a polarizable force field. We investigate the performance of the implementation by computing self-consistent interaction energies for the S22 benchmark set, designed to represent typical noncovalent interactions in biological systems, in both equilibrium and out-of-equilibrium geometries. Overall, our results suggest that the present implementation is a promising strategy to include dispersion and repulsion in multiscale QM/MM models incorporating their explicit dependence on the electronic density.
Quantum mechanical force field for water with explicit electronic polarization.

Science.gov (United States)

Han, Jaebeom; Mazack, Michael J M; Zhang, Peng; Truhlar, Donald G; Gao, Jiali

2013-08-07

A quantum mechanical force field (QMFF) for water is described. Unlike traditional approaches that use quantum mechanical results and experimental data to parameterize empirical potential energy functions, the present QMFF uses a quantum mechanical framework to represent intramolecular and intermolecular interactions in an entire condensed-phase system. In particular, the internal energy terms used in molecular mechanics are replaced by a quantum mechanical formalism that naturally includes electronic polarization due to intermolecular interactions and its effects on the force constants of the intramolecular force field. As a quantum mechanical force field, both intermolecular interactions and the Hamiltonian describing the individual molecular fragments can be parameterized to strive for accuracy and computational efficiency. In this work, we introduce a polarizable molecular orbital model Hamiltonian for water and for oxygen- and hydrogen-containing compounds, whereas the electrostatic potential responsible for intermolecular interactions in the liquid and in solution is modeled by a three-point charge representation that realistically reproduces the total molecular dipole moment and the local hybridization contributions. The present QMFF for water, which is called the XP3P (explicit polarization with three-point-charge potential) model, is suitable for modeling both gas-phase clusters and liquid water. The paper demonstrates the performance of the XP3P model for water and proton clusters and the properties of the pure liquid from about 900 × 10(6) self-consistent-field calculations on a periodic system consisting of 267 water molecules. The unusual dipole derivative behavior of water, which is incorrectly modeled in molecular mechanics, is naturally reproduced as a result of an electronic structural treatment of chemical bonding by XP3P. We anticipate that the XP3P model will be useful for studying proton transport in solution and solid phases as well as across
Quantum technologies with hybrid systems

Science.gov (United States)

Kurizki, Gershon; Bertet, Patrice; Kubo, Yuimaru; Mølmer, Klaus; Petrosyan, David; Rabl, Peter; Schmiedmayer, Jörg

2015-01-01

An extensively pursued current direction of research in physics aims at the development of practical technologies that exploit the effects of quantum mechanics. As part of this ongoing effort, devices for quantum information processing, secure communication, and high-precision sensing are being implemented with diverse systems, ranging from photons, atoms, and spins to mesoscopic superconducting and nanomechanical structures. Their physical properties make some of these systems better suited than others for specific tasks; thus, photons are well suited for transmitting quantum information, weakly interacting spins can serve as long-lived quantum memories, and superconducting elements can rapidly process information encoded in their quantum states. A central goal of the envisaged quantum technologies is to develop devices that can simultaneously perform several of these tasks, namely, reliably store, process, and transmit quantum information. Hybrid quantum systems composed of different physical components with complementary functionalities may provide precisely such multitasking capabilities. This article reviews some of the driving theoretical ideas and first experimental realizations of hybrid quantum systems and the opportunities and challenges they present and offers a glance at the near- and long-term perspectives of this fascinating and rapidly expanding field. PMID:25737558
Quantum technologies with hybrid systems.

Science.gov (United States)

Kurizki, Gershon; Bertet, Patrice; Kubo, Yuimaru; Mølmer, Klaus; Petrosyan, David; Rabl, Peter; Schmiedmayer, Jörg

2015-03-31

An extensively pursued current direction of research in physics aims at the development of practical technologies that exploit the effects of quantum mechanics. As part of this ongoing effort, devices for quantum information processing, secure communication, and high-precision sensing are being implemented with diverse systems, ranging from photons, atoms, and spins to mesoscopic superconducting and nanomechanical structures. Their physical properties make some of these systems better suited than others for specific tasks; thus, photons are well suited for transmitting quantum information, weakly interacting spins can serve as long-lived quantum memories, and superconducting elements can rapidly process information encoded in their quantum states. A central goal of the envisaged quantum technologies is to develop devices that can simultaneously perform several of these tasks, namely, reliably store, process, and transmit quantum information. Hybrid quantum systems composed of different physical components with complementary functionalities may provide precisely such multitasking capabilities. This article reviews some of the driving theoretical ideas and first experimental realizations of hybrid quantum systems and the opportunities and challenges they present and offers a glance at the near- and long-term perspectives of this fascinating and rapidly expanding field.
Quantum technologies with hybrid systems

Science.gov (United States)

Kurizki, Gershon; Bertet, Patrice; Kubo, Yuimaru; Mølmer, Klaus; Petrosyan, David; Rabl, Peter; Schmiedmayer, Jörg

2015-03-01

An extensively pursued current direction of research in physics aims at the development of practical technologies that exploit the effects of quantum mechanics. As part of this ongoing effort, devices for quantum information processing, secure communication, and high-precision sensing are being implemented with diverse systems, ranging from photons, atoms, and spins to mesoscopic superconducting and nanomechanical structures. Their physical properties make some of these systems better suited than others for specific tasks; thus, photons are well suited for transmitting quantum information, weakly interacting spins can serve as long-lived quantum memories, and superconducting elements can rapidly process information encoded in their quantum states. A central goal of the envisaged quantum technologies is to develop devices that can simultaneously perform several of these tasks, namely, reliably store, process, and transmit quantum information. Hybrid quantum systems composed of different physical components with complementary functionalities may provide precisely such multitasking capabilities. This article reviews some of the driving theoretical ideas and first experimental realizations of hybrid quantum systems and the opportunities and challenges they present and offers a glance at the near- and long-term perspectives of this fascinating and rapidly expanding field.
Cooperative effects in the structuring of fluoride water clusters: Ab initio hybrid quantum mechanical/molecular mechanical model incorporating polarizable fluctuating charge solvent

Science.gov (United States)

Bryce, Richard A.; Vincent, Mark A.; Malcolm, Nathaniel O. J.; Hillier, Ian H.; Burton, Neil A.

1998-08-01

A new hybrid quantum mechanical/molecular mechanical model of solvation is developed and used to describe the structure and dynamics of small fluoride/water clusters, using an ab initio wave function to model the ion and a fluctuating charge potential to model the waters. Appropriate parameters for the water-water and fluoride-water interactions are derived, with the fluoride anion being described by density functional theory and a large Gaussian basis. The role of solvent polarization in determining the structure and energetics of F(H2O)4- clusters is investigated, predicting a slightly greater stability of the interior compared to the surface structure, in agreement with ab initio studies. An extended Lagrangian treatment of the polarizable water, in which the water atomic charges fluctuate dynamically, is used to study the dynamics of F(H2O)4- cluster. A simulation using a fixed solvent charge distribution indicates principally interior, solvated states for the cluster. However, a preponderance of trisolvated configurations is observed using the polarizable model at 300 K, which involves only three direct fluoride-water hydrogen bonds. Ab initio calculations confirm this trisolvated species as a thermally accessible state at room temperature, in addition to the tetrasolvated interior and surface structures. Extension of this polarizable water model to fluoride clusters with five and six waters gave less satisfactory agreement with experimental energies and with ab initio geometries. However, our results do suggest that a quantitative model of solvent polarization is fundamental for an accurate understanding of the properties of anionic water clusters.
Quantum mechanics/molecular mechanics modeling of photoelectron spectra: the carbon 1s core-electron binding energies of ethanol-water solutions.

Science.gov (United States)

Löytynoja, T; Niskanen, J; Jänkälä, K; Vahtras, O; Rinkevicius, Z; Ågren, H

2014-11-20

Using ethanol-water solutions as illustration, we demonstrate the capability of the hybrid quantum mechanics/molecular mechanics (QM/MM) paradigm to simulate core photoelectron spectroscopy: the binding energies and the chemical shifts. An integrated approach with QM/MM binding energy calculations coupled to preceding molecular dynamics sampling is adopted to generate binding energies averaged over the solute-solvent configurations available at a particular temperature and pressure and thus allowing for a statistical assessment with confidence levels for the final binding energies. The results are analyzed in terms of the contributions in the molecular mechanics model-electrostatic, polarization, and van der Waals-with atom or bond granulation of the corresponding MM charge and polarizability force-fields. The role of extramolecular charge transfer screening of the core-hole and explicit hydrogen bonding is studied by extending the QM core to cover the first solvation shell. The results are compared to those obtained from pure electrostatic and polarizable continuum models. Particularly, the dependence of the carbon 1s binding energies with respect to the ethanol concentration is studied. Our results indicate that QM/MM can be used as an all-encompassing model to study photoelectron binding energies and chemical shifts in solvent environments.
Dynamics of ligand exchange mechanism at Cu(II) in water: an ab initio quantum mechanical charge field molecular dynamics study with extended quantum mechanical region.

Science.gov (United States)

Moin, Syed Tarique; Hofer, Thomas S; Weiss, Alexander K H; Rode, Bernd M

2013-07-07

Ab initio quantum mechanical charge field molecular dynamics (QMCF-MD) were successfully applied to Cu(II) embedded in water to elucidate structure and to understand dynamics of ligand exchange mechanism. From the simulation studies, it was found that using an extended large quantum mechanical region including two shells of hydration is required for a better description of the dynamics of exchanging water molecules. The structural features characterized by radial distribution function, angular distribution function and other analytical parameters were consistent with experimental data. The major outcome of this study was the dynamics of exchange mechanism and reactions in the first hydration shell that could not be studied so far. The dynamical data such as mean residence time of the first shell water molecules and other relevant data from the simulations are close to the results determined experimentally. Another major characteristic of hydrated Cu(II) is the Jahn-Teller distortion which was also successfully reproduced, leading to the final conclusion that the dominating aqua complex is a 6-coordinated species. The ab initio QMCF-MD formalism proved again its capabilities of unraveling even ambiguous properties of hydrated species that are far difficult to explore by any conventional quantum mechanics/molecular mechanics (QM/MM) approach or experiment.
Dynamics of ligand exchange mechanism at Cu(II) in water: An ab initio quantum mechanical charge field molecular dynamics study with extended quantum mechanical region

International Nuclear Information System (INIS)

Moin, Syed Tarique; Hofer, Thomas S.; Weiss, Alexander K. H.; Rode, Bernd M.

2013-01-01

Ab initio quantum mechanical charge field molecular dynamics (QMCF-MD) were successfully applied to Cu(II) embedded in water to elucidate structure and to understand dynamics of ligand exchange mechanism. From the simulation studies, it was found that using an extended large quantum mechanical region including two shells of hydration is required for a better description of the dynamics of exchanging water molecules. The structural features characterized by radial distribution function, angular distribution function and other analytical parameters were consistent with experimental data. The major outcome of this study was the dynamics of exchange mechanism and reactions in the first hydration shell that could not be studied so far. The dynamical data such as mean residence time of the first shell water molecules and other relevant data from the simulations are close to the results determined experimentally. Another major characteristic of hydrated Cu(II) is the Jahn-Teller distortion which was also successfully reproduced, leading to the final conclusion that the dominating aqua complex is a 6-coordinated species. The ab initio QMCF-MD formalism proved again its capabilities of unraveling even ambiguous properties of hydrated species that are far difficult to explore by any conventional quantum mechanics/molecular mechanics (QM/MM) approach or experiment
Theoretical modeling of large molecular systems. Advances in the local self consistent field method for mixed quantum mechanics/molecular mechanics calculations.

Science.gov (United States)

Monari, Antonio; Rivail, Jean-Louis; Assfeld, Xavier

2013-02-19

Molecular mechanics methods can efficiently compute the macroscopic properties of a large molecular system but cannot represent the electronic changes that occur during a chemical reaction or an electronic transition. Quantum mechanical methods can accurately simulate these processes, but they require considerably greater computational resources. Because electronic changes typically occur in a limited part of the system, such as the solute in a molecular solution or the substrate within the active site of enzymatic reactions, researchers can limit the quantum computation to this part of the system. Researchers take into account the influence of the surroundings by embedding this quantum computation into a calculation of the whole system described at the molecular mechanical level, a strategy known as the mixed quantum mechanics/molecular mechanics (QM/MM) approach. The accuracy of this embedding varies according to the types of interactions included, whether they are purely mechanical or classically electrostatic. This embedding can also introduce the induced polarization of the surroundings. The difficulty in QM/MM calculations comes from the splitting of the system into two parts, which requires severing the chemical bonds that link the quantum mechanical subsystem to the classical subsystem. Typically, researchers replace the quantoclassical atoms, those at the boundary between the subsystems, with a monovalent link atom. For example, researchers might add a hydrogen atom when a C-C bond is cut. This Account describes another approach, the Local Self Consistent Field (LSCF), which was developed in our laboratory. LSCF links the quantum mechanical portion of the molecule to the classical portion using a strictly localized bond orbital extracted from a small model molecule for each bond. In this scenario, the quantoclassical atom has an apparent nuclear charge of +1. To achieve correct bond lengths and force constants, we must take into account the inner shell of
Hybrid quantum-classical master equations

International Nuclear Information System (INIS)

Diósi, Lajos

2014-01-01

We discuss hybrid master equations of composite systems, which are hybrids of classical and quantum subsystems. A fairly general form of hybrid master equations is suggested. Its consistency is derived from the consistency of Lindblad quantum master equations. We emphasize that quantum measurement is a natural example of exact hybrid systems. We derive a heuristic hybrid master equation of time-continuous position measurement (monitoring). (paper)
Evaluation of carbohydrate molecular mechanical force fields by quantum mechanical calculations

DEFF Research Database (Denmark)

Hemmingsen, Lars Bo Stegeager; Madsen, D.E.; Esbensen, A.L.

2004-01-01

of the (gg, gt and tg) rotamers of methyl alpha-D-glucopyranoside and methyl alpha-D-galactopyranoside are (0.13, 0.00, 0.15) and (0.64, 0.00, 0.77) kcal/mol. respectively. The results of the quantum mechanical calculations are compared with the results of calculations using the 20 second...... for monosaccharide carbohydrate benchmark systems. Selected results are: (i) The interaction energy of the alpha-D-alucopyranose-H2O heterodimer is estimated to be 4.9 kcal/mol, using a composite method including terms at highly correlated (CCSD(T)) level. Most molecular mechanics force fields are in error...
Internal force corrections with machine learning for quantum mechanics/molecular mechanics simulations.

Science.gov (United States)

Wu, Jingheng; Shen, Lin; Yang, Weitao

2017-10-28

Ab initio quantum mechanics/molecular mechanics (QM/MM) molecular dynamics simulation is a useful tool to calculate thermodynamic properties such as potential of mean force for chemical reactions but intensely time consuming. In this paper, we developed a new method using the internal force correction for low-level semiempirical QM/MM molecular dynamics samplings with a predefined reaction coordinate. As a correction term, the internal force was predicted with a machine learning scheme, which provides a sophisticated force field, and added to the atomic forces on the reaction coordinate related atoms at each integration step. We applied this method to two reactions in aqueous solution and reproduced potentials of mean force at the ab initio QM/MM level. The saving in computational cost is about 2 orders of magnitude. The present work reveals great potentials for machine learning in QM/MM simulations to study complex chemical processes.
Hybrid quantum computation

International Nuclear Information System (INIS)

Sehrawat, Arun; Englert, Berthold-Georg; Zemann, Daniel

2011-01-01

We present a hybrid model of the unitary-evolution-based quantum computation model and the measurement-based quantum computation model. In the hybrid model, part of a quantum circuit is simulated by unitary evolution and the rest by measurements on star graph states, thereby combining the advantages of the two standard quantum computation models. In the hybrid model, a complicated unitary gate under simulation is decomposed in terms of a sequence of single-qubit operations, the controlled-z gates, and multiqubit rotations around the z axis. Every single-qubit and the controlled-z gate are realized by a respective unitary evolution, and every multiqubit rotation is executed by a single measurement on a required star graph state. The classical information processing in our model requires only an information flow vector and propagation matrices. We provide the implementation of multicontrol gates in the hybrid model. They are very useful for implementing Grover's search algorithm, which is studied as an illustrative example.
A quantum mechanical/molecular mechanical study of the hydroxylation of phenol and halogeneted derivatives by phenol hydroxylase

NARCIS (Netherlands)

Ridder, L.; Mulholland, A.J.; Rietjens, I.M.C.M.; Vervoort, J.

2000-01-01

A combined quantum mechanical and molecular mechanical (QM/MM) method (AM1/CHARMM) was used to investigate the mechanism of the aromatic hydroxylation of phenol by a flavin dependent phenol hydroxylase (PH), an essential reaction in the degradation of a wide range of aromatic compounds. The model
Multiscale simulations in face-centered cubic metals: A method coupling quantum mechanics and molecular mechanics

International Nuclear Information System (INIS)

Yu Xiao-Xiang; Wang Chong-Yu

2013-01-01

An effective multiscale simulation which concurrently couples the quantum-mechanical and molecular-mechanical calculations based on the position continuity of atoms is presented. By an iterative procedure, the structure of the dislocation core in face-centered cubic metal is obtained by first-principles calculation and the long-range stress is released by molecular dynamics relaxation. Compared to earlier multiscale methods, the present work couples the long-range strain to the local displacements of the dislocation core in a simpler way with the same accuracy. (condensed matter: electronic structure, electrical, magnetic, and optical properties)
Theoretical Characterization of the Spectral Density of the Water-Soluble Chlorophyll-Binding Protein from Combined Quantum Mechanics/Molecular Mechanics Molecular Dynamics Simulations.

Science.gov (United States)

Rosnik, Andreana M; Curutchet, Carles

2015-12-08

Over the past decade, both experimentalists and theorists have worked to develop methods to describe pigment-protein coupling in photosynthetic light-harvesting complexes in order to understand the molecular basis of quantum coherence effects observed in photosynthesis. Here we present an improved strategy based on the combination of quantum mechanics/molecular mechanics (QM/MM) molecular dynamics (MD) simulations and excited-state calculations to predict the spectral density of electronic-vibrational coupling. We study the water-soluble chlorophyll-binding protein (WSCP) reconstituted with Chl a or Chl b pigments as the system of interest and compare our work with data obtained by Pieper and co-workers from differential fluorescence line-narrowing spectra (Pieper et al. J. Phys. Chem. B 2011, 115 (14), 4042-4052). Our results demonstrate that the use of QM/MM MD simulations where the nuclear positions are still propagated at the classical level leads to a striking improvement of the predicted spectral densities in the middle- and high-frequency regions, where they nearly reach quantitative accuracy. This demonstrates that the so-called "geometry mismatch" problem related to the use of low-quality structures in QM calculations, not the quantum features of pigments high-frequency motions, causes the failure of previous studies relying on similar protocols. Thus, this work paves the way toward quantitative predictions of pigment-protein coupling and the comprehension of quantum coherence effects in photosynthesis.
A dissociative quantum mechanical/molecular mechanical molecular dynamics simulation and infrared experiments reveal characteristics of the strongly hydrolytic arsenic(III).

Science.gov (United States)

Canaval, Lorenz R; Lutz, Oliver M D; Weiss, Alexander K H; Huck, Christian W; Hofer, Thomas S

2014-11-17

This work presents a hybrid ab initio quantum mechanical/molecular mechanical simulation at the RI-MP2 level of theory investigating the hydrolysis process of arsenic(III), ultimately leading to arsenous acid (H3AsO3). A newly implemented dissociative water model has been applied to treat the interactions in the classical region, which is capable of describing non-neutral water species such as hydroxide and oxonium ions. Three stages of hydrolysis have been observed during the simulation and besides profound dynamical considerations, detailed insights into structural changes and atomic partial charge shifts are presented. In particular, the geometrical properties of H-bonds involved in each of the three proton transfer events and subsequent proton hopping reactions are discussed. A Laguerre tessellation analysis has been employed to estimate the molecular volume of H3AsO3. Estimations of pKa values of the arsenic(III)-aquo-complexes have been obtained at the G4 and CBS-Q//B3 levels of theory using a thermodynamic cycle, whereas rate constants for the final hydrolysis step have been determined via reaction path optimization and transition state theory. Newly recorded Fourier transform infrared (FT-IR) spectroscopy measurements have been compared to power spectra obtained from the simulation data, confirming its quality. The simulation findings, as well as results from computational spectroscopic calculations utilizing the PT2-VSCF methodology, proved valuable for the interpretation of the experimental FT-IR data, elucidating the particularities of the strongly observed IR Raman noncoincidence effect.
Combined quantum mechanical and molecular mechanical reaction pathway calculation for aromatic hydroxylation by p-hydroxybenzoate-3-hydroxylase

NARCIS (Netherlands)

Ridder, L.; Mulholland, A.; Rietjens, I.M.C.M.; Vervoort, J.

1999-01-01

The reaction pathway for the aromatic 3-hydroxylation of p-hydroxybenzoate by the reactive C4a-hydroperoxyflavin cofactor intermediate in p-hydroxybenzoate hydroxylase (PHBH) has been investigated by a combined quantum mechanical and molecular mechanical (QM/MM) method. A structural model for the
Reduction of α,β-Unsaturated Ketones by Old Yellow Enzymes: Mechanistic Insights from Quantum Mechanics/Molecular Mechanics Calculations.

Science.gov (United States)

Lonsdale, Richard; Reetz, Manfred T

2015-11-25

Enoate reductases catalyze the reduction of activated C═C bonds with high enantioselectivity. The oxidative half-reaction, which involves the addition of a hydride and a proton to opposite faces of the C═C bond, has been studied for the first time by hybrid quantum mechanics/molecular mechanics (QM/MM). The reduction of 2-cyclohexen-1-one by YqjM from Bacillus subtilis was selected as the model system. Two-dimensional QM/MM (B3LYP-D/OPLS2005) reaction pathways suggest that the hydride and proton are added as distinct steps, with the former step preceding the latter. Furthermore, we present interesting insights into the reactivity of this enzyme, including the weak binding of the substrate in the active site, the role of the two active site histidine residues for polarization of the substrate C═O bond, structural details of the transition states to hydride and proton transfer, and the role of Tyr196 as proton donor. The information presented here will be useful for the future design of enantioselective YqjM mutants for other substrates.

Molecular Dynamics Simulations with Quantum Mechanics/Molecular Mechanics and Adaptive Neural Networks.

Science.gov (United States)

Shen, Lin; Yang, Weitao

2018-03-13

Direct molecular dynamics (MD) simulation with ab initio quantum mechanical and molecular mechanical (QM/MM) methods is very powerful for studying the mechanism of chemical reactions in a complex environment but also very time-consuming. The computational cost of QM/MM calculations during MD simulations can be reduced significantly using semiempirical QM/MM methods with lower accuracy. To achieve higher accuracy at the ab initio QM/MM level, a correction on the existing semiempirical QM/MM model is an attractive idea. Recently, we reported a neural network (NN) method as QM/MM-NN to predict the potential energy difference between semiempirical and ab initio QM/MM approaches. The high-level results can be obtained using neural network based on semiempirical QM/MM MD simulations, but the lack of direct MD samplings at the ab initio QM/MM level is still a deficiency that limits the applications of QM/MM-NN. In the present paper, we developed a dynamic scheme of QM/MM-NN for direct MD simulations on the NN-predicted potential energy surface to approximate ab initio QM/MM MD. Since some configurations excluded from the database for NN training were encountered during simulations, which may cause some difficulties on MD samplings, an adaptive procedure inspired by the selection scheme reported by Behler [ Behler Int. J. Quantum Chem. 2015 , 115 , 1032 ; Behler Angew. Chem., Int. Ed. 2017 , 56 , 12828 ] was employed with some adaptions to update NN and carry out MD iteratively. We further applied the adaptive QM/MM-NN MD method to the free energy calculation and transition path optimization on chemical reactions in water. The results at the ab initio QM/MM level can be well reproduced using this method after 2-4 iteration cycles. The saving in computational cost is about 2 orders of magnitude. It demonstrates that the QM/MM-NN with direct MD simulations has great potentials not only for the calculation of thermodynamic properties but also for the characterization of
Hybrid quantum information processing

Energy Technology Data Exchange (ETDEWEB)

Furusawa, Akira [Department of Applied Physics, School of Engineering, The University of Tokyo (Japan)

2014-12-04

I will briefly explain the definition and advantage of hybrid quantum information processing, which is hybridization of qubit and continuous-variable technologies. The final goal would be realization of universal gate sets both for qubit and continuous-variable quantum information processing with the hybrid technologies. For that purpose, qubit teleportation with a continuousvariable teleporter is one of the most important ingredients.
Mechanism of the Glycosidic Bond Cleavage of Mismatched Thymine in Human Thymine DNA Glycosylase Revealed by Classical Molecular Dynamics and Quantum Mechanical/Molecular Mechanical Calculations.

Science.gov (United States)

Kanaan, Natalia; Crehuet, Ramon; Imhof, Petra

2015-09-24

Base excision of mismatched or damaged nucleotides catalyzed by glycosylase enzymes is the first step of the base excision repair system, a machinery preserving the integrity of DNA. Thymine DNA glycosylase recognizes and removes mismatched thymine by cleaving the C1'-N1 bond between the base and the sugar ring. Our quantum mechanical/molecular mechanical calculations of this reaction in human thymine DNA glycosylase reveal a requirement for a positive charge in the active site to facilitate C1'-N1 bond scission: protonation of His151 significantly lowers the free energy barrier for C1'-N1 bond dissociation compared to the situation with neutral His151. Shuttling a proton from His151 to the thymine base further reduces the activation free energy for glycosidic bond cleavage. Classical molecular dynamics simulations of the H151A mutant suggest that the mutation to the smaller, neutral, residue increases the water accessibility of the thymine base, rendering direct proton transfer from the bulk feasible. Quantum mechanical/molecular mechanical calculations of the glycosidic bond cleavage reaction in the H151A mutant show that the activation free energy is slightly lower than in the wild-type enzyme, explaining the experimentally observed higher reaction rates in this mutant.
Quantum mechanics/molecular mechanics modeling of covalent addition between EGFR-cysteine 797 and N-(4-anilinoquinazolin-6-yl) acrylamide.

Science.gov (United States)

Capoferri, Luigi; Lodola, Alessio; Rivara, Silvia; Mor, Marco

2015-03-23

Irreversible epidermal growth factor receptor (EGFR) inhibitors can circumvent resistance to first-generation ATP-competitive inhibitors in the treatment of nonsmall-cell lung cancer. They covalently bind a noncatalytic cysteine (Cys797) at the surface of EGFR active site by an acrylamide warhead. Herein, we used a hybrid quantum mechanics/molecular mechanics (QM/MM) potential in combination with umbrella sampling in the path-collective variable space to investigate the mechanism of alkylation of Cys797 by the prototypical covalent inhibitor N-(4-anilinoquinazolin-6-yl) acrylamide. Calculations show that Cys797 reacts with the acrylamide group of the inhibitor through a direct addition mechanism, with Asp800 acting as a general base/general acid in distinct steps of the reaction. The obtained reaction free energy is negative (ΔA = -12 kcal/mol) consistent with the spontaneous and irreversible alkylation of Cys797 by N-(4-anilinoquinazolin-6-yl) acrylamide. Our calculations identify desolvation of Cys797 thiolate anion as a key step of the alkylation process, indicating that changes in the intrinsic reactivity of the acrylamide would have only a minor impact on the inhibitor potency.
From wave mechanics to quantum chemistry

International Nuclear Information System (INIS)

Daudel, R.

1996-01-01

The origin of wave mechanics, which is now called quantum mechanics, is evoked. The main stages of the birth of quantum chemistry are related as resulting from the application of quantum mechanics to the study of molecular properties and chemical reactions. (author). 14 refs
Optimization and benchmarking of a perturbative Metropolis Monte Carlo quantum mechanics/molecular mechanics program.

Science.gov (United States)

Feldt, Jonas; Miranda, Sebastião; Pratas, Frederico; Roma, Nuno; Tomás, Pedro; Mata, Ricardo A

2017-12-28

In this work, we present an optimized perturbative quantum mechanics/molecular mechanics (QM/MM) method for use in Metropolis Monte Carlo simulations. The model adopted is particularly tailored for the simulation of molecular systems in solution but can be readily extended to other applications, such as catalysis in enzymatic environments. The electrostatic coupling between the QM and MM systems is simplified by applying perturbation theory to estimate the energy changes caused by a movement in the MM system. This approximation, together with the effective use of GPU acceleration, leads to a negligible added computational cost for the sampling of the environment. Benchmark calculations are carried out to evaluate the impact of the approximations applied and the overall computational performance.
Multiscale Quantum Mechanics/Molecular Mechanics Simulations with Neural Networks.

Science.gov (United States)

Shen, Lin; Wu, Jingheng; Yang, Weitao

2016-10-11

Molecular dynamics simulation with multiscale quantum mechanics/molecular mechanics (QM/MM) methods is a very powerful tool for understanding the mechanism of chemical and biological processes in solution or enzymes. However, its computational cost can be too high for many biochemical systems because of the large number of ab initio QM calculations. Semiempirical QM/MM simulations have much higher efficiency. Its accuracy can be improved with a correction to reach the ab initio QM/MM level. The computational cost on the ab initio calculation for the correction determines the efficiency. In this paper we developed a neural network method for QM/MM calculation as an extension of the neural-network representation reported by Behler and Parrinello. With this approach, the potential energy of any configuration along the reaction path for a given QM/MM system can be predicted at the ab initio QM/MM level based on the semiempirical QM/MM simulations. We further applied this method to three reactions in water to calculate the free energy changes. The free-energy profile obtained from the semiempirical QM/MM simulation is corrected to the ab initio QM/MM level with the potential energies predicted with the constructed neural network. The results are in excellent accordance with the reference data that are obtained from the ab initio QM/MM molecular dynamics simulation or corrected with direct ab initio QM/MM potential energies. Compared with the correction using direct ab initio QM/MM potential energies, our method shows a speed-up of 1 or 2 orders of magnitude. It demonstrates that the neural network method combined with the semiempirical QM/MM calculation can be an efficient and reliable strategy for chemical reaction simulations.
Structure and dynamics of the uranyl tricarbonate complex in aqueous solution: insights from quantum mechanical charge field molecular dynamics.

Science.gov (United States)

Tirler, Andreas O; Hofer, Thomas S

2014-11-13

This investigation presents the characterization of structural and dynamical properties of uranyl tricarbonate in aqueous solution employing an extended hybrid quantum mechanical/molecular mechanical (QM/MM) approach. It is shown that the inclusion of explicit solvent molecules in the quantum chemical treatment is essential to mimic the complex interaction occurring in an aqueous environment. Thus, in contrast to gas phase cluster calculations on a quantum chemical level proposing a 6-fold coordination of the three carbonates, the QMCF MD simulation proposes a 5-fold coordination. An extensive comparison of the simulation results to structural and dynamical data available in the literature was found to be in excellent agreement. Furthermore, this work is the first theoretical study on a quantum chemical level of theory able to observe the conversion of carbonate (CO₃²⁻) to bicarbonate (HCO₃⁻) in the equatorial coordination sphere of the uranyl ion. From a comparison of the free energy ΔG values for the unprotonated educt [UO₂(CO₃)₃]⁴⁻ and the protonated [UO₂(CO₃)₂(HCO₃)]³⁻, it could be concluded that the reaction equilibrium is strongly shifted toward the product state confirming the benignity for the observed protonation reaction. Structural properties and the three-dimensional arrangement of carbonate ligands were analyzed via pair-, three-body, and angular distributions, the dynamical properties were evaluated by hydrogen-bond correlation functions and vibrational power spectra.
Computing pKa Values with a Mixing Hamiltonian Quantum Mechanical/Molecular Mechanical Approach.

Science.gov (United States)

Liu, Yang; Fan, Xiaoli; Jin, Yingdi; Hu, Xiangqian; Hu, Hao

2013-09-10

Accurate computation of the pKa value of a compound in solution is important but challenging. Here, a new mixing quantum mechanical/molecular mechanical (QM/MM) Hamiltonian method is developed to simulate the free-energy change associated with the protonation/deprotonation processes in solution. The mixing Hamiltonian method is designed for efficient quantum mechanical free-energy simulations by alchemically varying the nuclear potential, i.e., the nuclear charge of the transforming nucleus. In pKa calculation, the charge on the proton is varied in fraction between 0 and 1, corresponding to the fully deprotonated and protonated states, respectively. Inspired by the mixing potential QM/MM free energy simulation method developed previously [H. Hu and W. T. Yang, J. Chem. Phys. 2005, 123, 041102], this method succeeds many advantages of a large class of λ-coupled free-energy simulation methods and the linear combination of atomic potential approach. Theory and technique details of this method, along with the calculation results of the pKa of methanol and methanethiol molecules in aqueous solution, are reported. The results show satisfactory agreement with the experimental data.
Quantum mechanical calculations related to ionization and charge transfer in DNA

International Nuclear Information System (INIS)

Cauët, E; Liévin, J; Valiev, M; Weare, J H

2012-01-01

Ionization and charge migration in DNA play crucial roles in mechanisms of DNA damage caused by ionizing radiation, oxidizing agents and photo-irradiation. Therefore, an evaluation of the ionization properties of the DNA bases is central to the full interpretation and understanding of the elementary reactive processes that occur at the molecular level during the initial exposure and afterwards. Ab initio quantum mechanical (QM) methods have been successful in providing highly accurate evaluations of key parameters, such as ionization energies (IE) of DNA bases. Hence, in this study, we performed high-level QM calculations to characterize the molecular energy levels and potential energy surfaces, which shed light on ionization and charge migration between DNA bases. In particular, we examined the IEs of guanine, the most easily oxidized base, isolated and embedded in base clusters, and investigated the mechanism of charge migration over two and three stacked guanines. The IE of guanine in the human telomere sequence has also been evaluated. We report a simple molecular orbital analysis to explain how modifications in the base sequence are expected to change the efficiency of the sequence as a hole trap. Finally, the application of a hybrid approach combining quantum mechanics with molecular mechanics brings an interesting discussion as to how the native aqueous DNA environment affects the IE threshold of nucleobases.
Free energies of binding from large-scale first-principles quantum mechanical calculations: application to ligand hydration energies.

Science.gov (United States)

Fox, Stephen J; Pittock, Chris; Tautermann, Christofer S; Fox, Thomas; Christ, Clara; Malcolm, N O J; Essex, Jonathan W; Skylaris, Chris-Kriton

2013-08-15

Schemes of increasing sophistication for obtaining free energies of binding have been developed over the years, where configurational sampling is used to include the all-important entropic contributions to the free energies. However, the quality of the results will also depend on the accuracy with which the intermolecular interactions are computed at each molecular configuration. In this context, the energy change associated with the rearrangement of electrons (electronic polarization and charge transfer) upon binding is a very important effect. Classical molecular mechanics force fields do not take this effect into account explicitly, and polarizable force fields and semiempirical quantum or hybrid quantum-classical (QM/MM) calculations are increasingly employed (at higher computational cost) to compute intermolecular interactions in free-energy schemes. In this work, we investigate the use of large-scale quantum mechanical calculations from first-principles as a way of fully taking into account electronic effects in free-energy calculations. We employ a one-step free-energy perturbation (FEP) scheme from a molecular mechanical (MM) potential to a quantum mechanical (QM) potential as a correction to thermodynamic integration calculations within the MM potential. We use this approach to calculate relative free energies of hydration of small aromatic molecules. Our quantum calculations are performed on multiple configurations from classical molecular dynamics simulations. The quantum energy of each configuration is obtained from density functional theory calculations with a near-complete psinc basis set on over 600 atoms using the ONETEP program.
Quantum state engineering in hybrid open quantum systems

Science.gov (United States)

Joshi, Chaitanya; Larson, Jonas; Spiller, Timothy P.

2016-04-01

We investigate a possibility to generate nonclassical states in light-matter coupled noisy quantum systems, namely, the anisotropic Rabi and Dicke models. In these hybrid quantum systems, a competing influence of coherent internal dynamics and environment-induced dissipation drives the system into nonequilibrium steady states (NESSs). Explicitly, for the anisotropic Rabi model, the steady state is given by an incoherent mixture of two states of opposite parities, but as each parity state displays light-matter entanglement, we also find that the full state is entangled. Furthermore, as a natural extension of the anisotropic Rabi model to an infinite spin subsystem, we next explored the NESS of the anisotropic Dicke model. The NESS of this linearized Dicke model is also an inseparable state of light and matter. With an aim to enrich the dynamics beyond the sustainable entanglement found for the NESS of these hybrid quantum systems, we also propose to combine an all-optical feedback strategy for quantum state protection and for establishing quantum control in these systems. Our present work further elucidates the relevance of such hybrid open quantum systems for potential applications in quantum architectures.
Molecular recognition of the environment and mechanisms of the origin of species in quantum-like modeling of evolution.

Science.gov (United States)

Melkikh, Alexey V; Khrennikov, Andrei

2017-11-01

A review of the mechanisms of speciation is performed. The mechanisms of the evolution of species, taking into account the feedback of the state of the environment and mechanisms of the emergence of complexity, are considered. It is shown that these mechanisms, at the molecular level, cannot work steadily in terms of classical mechanics. Quantum mechanisms of changes in the genome, based on the long-range interaction potential between biologically important molecules, are proposed as one of possible explanation. Different variants of interactions of the organism and environment based on molecular recognition and leading to new species origins are considered. Experiments to verify the model are proposed. This bio-physical study is completed by the general operational model of based on quantum information theory. The latter is applied to model of epigenetic evolution. We briefly present the basics of the quantum-like approach to modeling of bio-informational processes. This approach is illustrated by the quantum-like model of epigenetic evolution. Copyright © 2017 Elsevier Ltd. All rights reserved.
Quantum Sensing of Mechanical Motion with a Single InAs Quantum Dot

Science.gov (United States)

2017-03-01

Wenner, J. M. Martinis, and A. N. Cleland, “ Quantum ground state and single- phonon control of a mechanical resonator.,” Nature, vol. 464, no...G. Nogues, S. Seidelin, J. Poizat, O. Arcizet, and M. Richard, “Strain-mediated coupling in a quantum dot- mechanical oscillator hybrid system...Pos 4 Dep 5 School of N upling quantu ctive for funda dded a semico nical resonat vances in thi es large ch ell as the spin for quantum s antum Dots
Automated chemical kinetic modeling via hybrid reactive molecular dynamics and quantum chemistry simulations.

Science.gov (United States)

Döntgen, Malte; Schmalz, Felix; Kopp, Wassja A; Kröger, Leif C; Leonhard, Kai

2018-06-13

An automated scheme for obtaining chemical kinetic models from scratch using reactive molecular dynamics and quantum chemistry simulations is presented. This methodology combines the phase space sampling of reactive molecular dynamics with the thermochemistry and kinetics prediction capabilities of quantum mechanics. This scheme provides the NASA polynomial and modified Arrhenius equation parameters for all species and reactions that are observed during the simulation and supplies them in the ChemKin format. The ab initio level of theory for predictions is easily exchangeable and the presently used G3MP2 level of theory is found to reliably reproduce hydrogen and methane oxidation thermochemistry and kinetics data. Chemical kinetic models obtained with this approach are ready-to-use for, e.g., ignition delay time simulations, as shown for hydrogen combustion. The presented extension of the ChemTraYzer approach can be used as a basis for methodologically advancing chemical kinetic modeling schemes and as a black-box approach to generate chemical kinetic models.
Nuclear Magnetic Shielding Constants from Quantum Mechanical/Molecular Mechanical Calculations Using Polarizable Embedding: Role of the Embedding Potential

DEFF Research Database (Denmark)

Steinmann, Casper; Olsen, Jógvan Magnus Haugaard; Kongsted, Jacob

2014-01-01

We present NMR shielding constants obtained through quantum mechanical/molecular mechanical (QM/MM) embedding calculations. Contrary to previous reports, we show that a relatively small QM region is sufficient, provided that a high-quality embedding potential is used. The calculated averaged NMR...... shielding constants of both acrolein and acetone solvated in water are based on a number of snapshots extracted from classical molecular dynamics simulations. We focus on the carbonyl chromophore in both molecules, which shows large solvation effects, and we study the convergence of shielding constants...
Quantum mechanical force fields for condensed phase molecular simulations

Science.gov (United States)

Giese, Timothy J.; York, Darrin M.

2017-09-01

Molecular simulations are powerful tools for providing atomic-level details into complex chemical and physical processes that occur in the condensed phase. For strongly interacting systems where quantum many-body effects are known to play an important role, density-functional methods are often used to provide the model with the potential energy used to drive dynamics. These methods, however, suffer from two major drawbacks. First, they are often too computationally intensive to practically apply to large systems over long time scales, limiting their scope of application. Second, there remain challenges for these models to obtain the necessary level of accuracy for weak non-bonded interactions to obtain quantitative accuracy for a wide range of condensed phase properties. Quantum mechanical force fields (QMFFs) provide a potential solution to both of these limitations. In this review, we address recent advances in the development of QMFFs for condensed phase simulations. In particular, we examine the development of QMFF models using both approximate and ab initio density-functional models, the treatment of short-ranged non-bonded and long-ranged electrostatic interactions, and stability issues in molecular dynamics calculations. Example calculations are provided for crystalline systems, liquid water, and ionic liquids. We conclude with a perspective for emerging challenges and future research directions.
Quantum Mechanical Studies of DNA and LNA

DEFF Research Database (Denmark)

Koch, Troels; Shim, Irene; Lindow, Morten

2014-01-01

Quantum mechanical (QM) methodology has been employed to study the structure activity relations of DNA and locked nucleic acid (LNA). The QM calculations provide the basis for construction of molecular structure and electrostatic surface potentials from molecular orbitals. The topologies of the e......Quantum mechanical (QM) methodology has been employed to study the structure activity relations of DNA and locked nucleic acid (LNA). The QM calculations provide the basis for construction of molecular structure and electrostatic surface potentials from molecular orbitals. The topologies...
A Practical Quantum Mechanics Molecular Mechanics Method for the Dynamical Study of Reactions in Biomolecules.

Science.gov (United States)

Mendieta-Moreno, Jesús I; Marcos-Alcalde, Iñigo; Trabada, Daniel G; Gómez-Puertas, Paulino; Ortega, José; Mendieta, Jesús

2015-01-01

Quantum mechanics/molecular mechanics (QM/MM) methods are excellent tools for the modeling of biomolecular reactions. Recently, we have implemented a new QM/MM method (Fireball/Amber), which combines an efficient density functional theory method (Fireball) and a well-recognized molecular dynamics package (Amber), offering an excellent balance between accuracy and sampling capabilities. Here, we present a detailed explanation of the Fireball method and Fireball/Amber implementation. We also discuss how this tool can be used to analyze reactions in biomolecules using steered molecular dynamics simulations. The potential of this approach is shown by the analysis of a reaction catalyzed by the enzyme triose-phosphate isomerase (TIM). The conformational space and energetic landscape for this reaction are analyzed without a priori assumptions about the protonation states of the different residues during the reaction. The results offer a detailed description of the reaction and reveal some new features of the catalytic mechanism. In particular, we find a new reaction mechanism that is characterized by the intramolecular proton transfer from O1 to O2 and the simultaneous proton transfer from Glu 165 to C2. Copyright © 2015 Elsevier Inc. All rights reserved.
Molecular quantum dynamics. From theory to applications

International Nuclear Information System (INIS)

Gatti, Fabien

2014-01-01

An educational and accessible introduction to the field of molecular quantum dynamics. Illustrates the importance of the topic for broad areas of science: from astrophysics and the physics of the atmosphere, over elementary processes in chemistry, to biological processes. Presents chosen examples of striking applications, highlighting success stories, summarized by the internationally renowned experts. Including a foreword by Lorenz Cederbaum (University Heidelberg, Germany). This book focuses on current applications of molecular quantum dynamics. Examples from all main subjects in the field, presented by the internationally renowned experts, illustrate the importance of the domain. Recent success in helping to understand experimental observations in fields like heterogeneous catalysis, photochemistry, reactive scattering, optical spectroscopy, or femto- and attosecond chemistry and spectroscopy underline that nuclear quantum mechanical effects affect many areas of chemical and physical research. In contrast to standard quantum chemistry calculations, where the nuclei are treated classically, molecular quantum dynamics can cover quantum mechanical effects in their motion. Many examples, ranging from fundamental to applied problems, are known today that are impacted by nuclear quantum mechanical effects, including phenomena like tunneling, zero point energy effects, or non-adiabatic transitions. Being important to correctly understand many observations in chemical, organic and biological systems, or for the understanding of molecular spectroscopy, the range of applications covered in this book comprises broad areas of science: from astrophysics and the physics and chemistry of the atmosphere, over elementary processes in chemistry, to biological processes (such as the first steps of photosynthesis or vision). Nevertheless, many researchers refrain from entering this domain. The book ''Molecular Quantum Dynamics'' offers them an accessible introduction. Although the

Molecular quantum dynamics. From theory to applications

Energy Technology Data Exchange (ETDEWEB)

Gatti, Fabien (ed.) [Montpellier 2 Univ. (France). Inst. Charles Gerhardt - CNRS 5253

2014-09-01

An educational and accessible introduction to the field of molecular quantum dynamics. Illustrates the importance of the topic for broad areas of science: from astrophysics and the physics of the atmosphere, over elementary processes in chemistry, to biological processes. Presents chosen examples of striking applications, highlighting success stories, summarized by the internationally renowned experts. Including a foreword by Lorenz Cederbaum (University Heidelberg, Germany). This book focuses on current applications of molecular quantum dynamics. Examples from all main subjects in the field, presented by the internationally renowned experts, illustrate the importance of the domain. Recent success in helping to understand experimental observations in fields like heterogeneous catalysis, photochemistry, reactive scattering, optical spectroscopy, or femto- and attosecond chemistry and spectroscopy underline that nuclear quantum mechanical effects affect many areas of chemical and physical research. In contrast to standard quantum chemistry calculations, where the nuclei are treated classically, molecular quantum dynamics can cover quantum mechanical effects in their motion. Many examples, ranging from fundamental to applied problems, are known today that are impacted by nuclear quantum mechanical effects, including phenomena like tunneling, zero point energy effects, or non-adiabatic transitions. Being important to correctly understand many observations in chemical, organic and biological systems, or for the understanding of molecular spectroscopy, the range of applications covered in this book comprises broad areas of science: from astrophysics and the physics and chemistry of the atmosphere, over elementary processes in chemistry, to biological processes (such as the first steps of photosynthesis or vision). Nevertheless, many researchers refrain from entering this domain. The book ''Molecular Quantum Dynamics'' offers them an accessible
HYBRIDIZATION AND MOLECULAR GEOMETRY: A NUMBER GAME

African Journals Online (AJOL)

Temechegn

This article is not emphasizing the theory behind the hybridization, but only on how to ... The new orbitals have the same total electron capacity .... the quantum mechanics and from a theory of paramagnetic susceptibility to the structure.
Optical hybrid quantum teleportation and its applications

Science.gov (United States)

Takeda, Shuntaro; Okada, Masanori; Furusawa, Akira

2017-08-01

Quantum teleportation, a transfer protocol of quantum states, is the essence of many sophisticated quantum information protocols. There have been two complementary approaches to optical quantum teleportation: discrete variables (DVs) and continuous variables (CVs). However, both approaches have pros and cons. Here we take a "hybrid" approach to overcome the current limitations: CV quantum teleportation of DVs. This approach enabled the first realization of deterministic quantum teleportation of photonic qubits without post-selection. We also applied the hybrid scheme to several experiments, including entanglement swapping between DVs and CVs, conditional CV teleportation of single photons, and CV teleportation of qutrits. We are now aiming at universal, scalable, and fault-tolerant quantum computing based on these hybrid technologies.
Systematic study of imidazoles inhibiting IDO1 via the integration of molecular mechanics and quantum mechanics calculations.

Science.gov (United States)

Zou, Yi; Wang, Fang; Wang, Yan; Guo, Wenjie; Zhang, Yihua; Xu, Qiang; Lai, Yisheng

2017-05-05

Indoleamine 2,3-dioxygenase 1 (IDO1) is regarded as an attractive target for cancer immunotherapy. To rationalize the detailed interactions between IDO1 and its inhibitors at the atomic level, an integrated computational approach by combining molecular mechanics and quantum mechanics methods was employed in this report. Specifically, the binding modes of 20 inhibitors was initially investigated using the induced fit docking (IFD) protocol, which outperformed other two docking protocols in terms of correctly predicting ligand conformations. Secondly, molecular dynamics (MD) simulations and MM/PBSA free energy calculations were employed to determine the dynamic binding process and crucial residues were confirmed through close contact analysis, hydrogen-bond analysis and binding free energy decomposition calculations. Subsequent quantum mechanics and nonbonding interaction analysis were carried out to provide in-depth explanations on the critical role of those key residues, and Arg231 and 7-propionate of the heme group were major contributors to ligand binding, which lowed a great amount of interaction energy. We anticipate that these findings will be valuable for enzymatic studies and rational drug design. Copyright © 2017. Published by Elsevier Masson SAS.
Develop of a quantum electromechanical hybrid system

Science.gov (United States)

Hao, Yu; Rouxinol, Francisco; Brito, Frederico; Caldeira, Amir; Irish, Elinor; Lahaye, Matthew

In this poster, we will show our results from measurements of a hybrid quantum system composed of a superconducting transmon qubit-coupled and ultra-high frequency nano-mechanical resonator, embedded in a superconducting cavity. The transmon is capacitively coupled to a 3.4GHz nanoresonator and a T-filter-biased high-Q transmission line cavity. Single-tone and two-tone transmission spectroscopy measurements are used to probe the interactions between the cavity, qubit and mechanical resonator. These measurements are in good agreement with numerical simulations based upon a master equation for the tripartite system including dissipation. The results indicate that this system may be developed to serve as a platform for more advanced measurements with nanoresonators, including quantum state measurement, the exploration of nanoresonator quantum noise, and reservoir engineering.
Quantum Mechanics/Molecular Mechanics Modeling of Enzymatic Processes: Caveats and Breakthroughs.

Science.gov (United States)

Quesne, Matthew G; Borowski, Tomasz; de Visser, Sam P

2016-02-18

Nature has developed large groups of enzymatic catalysts with the aim to transfer substrates into useful products, which enables biosystems to perform all their natural functions. As such, all biochemical processes in our body (we drink, we eat, we breath, we sleep, etc.) are governed by enzymes. One of the problems associated with research on biocatalysts is that they react so fast that details of their reaction mechanisms cannot be obtained with experimental work. In recent years, major advances in computational hardware and software have been made and now large (bio)chemical systems can be studied using accurate computational techniques. One such technique is the quantum mechanics/molecular mechanics (QM/MM) technique, which has gained major momentum in recent years. Unfortunately, it is not a black-box method that is easily applied, but requires careful set-up procedures. In this work we give an overview on the technical difficulties and caveats of QM/MM and discuss work-protocols developed in our groups for running successful QM/MM calculations. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Insight into the Mechanism of Hydrolysis of Meropenem by OXA-23 Serine-β-lactamase Gained by Quantum Mechanics/Molecular Mechanics Calculations.

Science.gov (United States)

Sgrignani, Jacopo; Grazioso, Giovanni; De Amici, Marco

2016-09-13

The fast and constant development of drug resistant bacteria represents a serious medical emergency. To overcome this problem, the development of drugs with new structures and modes of action is urgently needed. In this work, we investigated, at the atomistic level, the mechanisms of hydrolysis of Meropenem by OXA-23, a class D β-lactamase, combining unbiased classical molecular dynamics and umbrella sampling simulations with classical force field-based and quantum mechanics/molecular mechanics potentials. Our calculations provide a detailed structural and dynamic picture of the molecular steps leading to the formation of the Meropenem-OXA-23 covalent adduct, the subsequent hydrolysis, and the final release of the inactive antibiotic. In this mechanistic framework, the predicted activation energy is in good agreement with experimental kinetic measurements, validating the expected reaction path.
Quantum mechanical properties of graphene nano-flakes and quantum dots.

Science.gov (United States)

Shi, Hongqing; Barnard, Amanda S; Snook, Ian K

2012-11-07

In recent years considerable attention has been given to methods for modifying and controlling the electronic and quantum mechanical properties of graphene quantum dots. However, as these types of properties are indirect consequences of the wavefunction of the material, a more efficient way of determining properties may be to engineer the wavefunction directly. One way of doing this may be via deliberate structural modifications, such as producing graphene nanostructures with specific sizes and shapes. In this paper we use quantum mechanical simulations to determine whether the wavefunction, quantified via the distribution of the highest occupied molecular orbital, has a direct and reliable relationship to the physical structure, and whether structural modifications can be useful for wavefunction engineering. We find that the wavefunction of small molecular graphene structures can be different from those of larger nanoscale counterparts, and the distribution of the highest occupied molecular orbital is strongly affected by the geometric shape (but only weakly by edge and corner terminations). This indicates that both size and shape may be more useful parameters in determining quantum mechanical and electronic properties, which should then be reasonably robust against variations in the chemical passivation or functionalisation around the circumference.
Insights into the Lactonase Mechanism of Serum Paraoxonase 1 (PON1): Experimental and Quantum Mechanics/Molecular Mechanics (QM/MM) Studies.

Science.gov (United States)

Le, Quang Anh Tuan; Kim, Seonghoon; Chang, Rakwoo; Kim, Yong Hwan

2015-07-30

Serum paraoxonase 1 (PON1) is a versatile enzyme for the hydrolysis of various substrates (e.g., lactones, phosphotriesters) and for the formation of a promising chemical platform γ-valerolactone. Elucidation of the PON1-catalyzed lactonase reaction mechanism is very important for understanding the enzyme function and for engineering this enzyme for specific applications. Kinetic study and hybrid quantum mechanics/molecular mechanics (QM/MM) method were used to investigate the PON1-catalyzed lactonase reaction of γ-butyrolactone (GBL) and (R)-γ-valerolactone (GVL). The activation energies obtained from the QM/MM calculations were in good agreement with the experiments. Interestingly, the QM/MM energy barriers at MP2/3-21G(d,p) level for the lactonase of GVL and GBL were respectively 14.3-16.2 and 11.5-13.1 kcal/mol, consistent with the experimental values (15.57 and 14.73 kcal/mol derived from respective kcat values of 36.62 and 147.21 s(-1)). The QM/MM energy barriers at MP2/6-31G(d) and MP2/6-31G(d,p) levels were also in relatively good agreements with the experiments. Importantly, the difference in the QM/MM energy barriers at MP2 level with all investigated basis sets for the lactonase of GVL and GBL were in excellent agreement with the experiments (0.9-3.1 and 0.8 kcal/mol, respectively). A detailed mechanism for the PON1-catalyzed lactonase reaction was also proposed in this study.
Quantum-Mechanical Calculations on Molecular Substructures Involved in Nanosystems

Directory of Open Access Journals (Sweden)

Beata Szefler

2014-09-01

Full Text Available In this review article, four ideas are discussed: (a aromaticity of fullerenes patched with flowers of 6-and 8-membered rings, optimized at the HF and DFT levels of theory, in terms of HOMA and NICS criteria; (b polybenzene networks, from construction to energetic and vibrational spectra computations; (c quantum-mechanical calculations on the repeat units of various P-type crystal networks and (d construction and stability evaluation, at DFTB level of theory, of some exotic allotropes of diamond D5, involved in hyper-graphenes. The overall conclusion was that several of the yet hypothetical molecular nanostructures herein described are serious candidates to the status of real molecules.
Reaction Mechanism of Mycobacterium Tuberculosis Glutamine Synthetase Using Quantum Mechanics/Molecular Mechanics Calculations.

Science.gov (United States)

Moreira, Cátia; Ramos, Maria J; Fernandes, Pedro Alexandrino

2016-06-27

This paper is devoted to the understanding of the reaction mechanism of mycobacterium tuberculosis glutamine synthetase (mtGS) with atomic detail, using computational quantum mechanics/molecular mechanics (QM/MM) methods at the ONIOM M06-D3/6-311++G(2d,2p):ff99SB//B3LYP/6-31G(d):ff99SB level of theory. The complete reaction undergoes a three-step mechanism: the spontaneous transfer of phosphate from ATP to glutamate upon ammonium binding (ammonium quickly loses a proton to Asp54), the attack of ammonia on phosphorylated glutamate (yielding protonated glutamine), and the deprotonation of glutamine by the leaving phosphate. This exothermic reaction has an activation free energy of 21.5 kcal mol(-1) , which is consistent with that described for Escherichia coli glutamine synthetase (15-17 kcal mol(-1) ). The participating active site residues have been identified and their role and energy contributions clarified. This study provides an insightful atomic description of the biosynthetic reaction that takes place in this enzyme, opening doors for more accurate studies for developing new anti-tuberculosis therapies. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Hybrid Approach To Steganography System Based On Quantum Encryption And Chaos Algorithms

Directory of Open Access Journals (Sweden)

ZAID A. ABOD

2018-01-01

Full Text Available A hybrid scheme for secretly embedding image into a dithered multilevel image is presented. This work inputs both a cover image and secret image, which are scrambling and divided into groups to embedded together based on multiple chaos algorithms (Lorenz map, Henon map and Logistic map respectively. Finally, encrypt the embedded images by using one of the quantum cryptography mechanisms, which is quantum one time pad. The experimental results show that the proposed hybrid system successfully embedded images and combine with the quantum cryptography algorithms and gives high efficiency for secure communication.
Prediction of Sliding Friction Coefficient Based on a Novel Hybrid Molecular-Mechanical Model.

Science.gov (United States)

Zhang, Xiaogang; Zhang, Yali; Wang, Jianmei; Sheng, Chenxing; Li, Zhixiong

2018-08-01

Sliding friction is a complex phenomenon which arises from the mechanical and molecular interactions of asperities when examined in a microscale. To reveal and further understand the effects of micro scaled mechanical and molecular components of friction coefficient on overall frictional behavior, a hybrid molecular-mechanical model is developed to investigate the effects of main factors, including different loads and surface roughness values, on the sliding friction coefficient in a boundary lubrication condition. Numerical modelling was conducted using a deterministic contact model and based on the molecular-mechanical theory of friction. In the contact model, with given external loads and surface topographies, the pressure distribution, real contact area, and elastic/plastic deformation of each single asperity contact were calculated. Then asperity friction coefficient was predicted by the sum of mechanical and molecular components of friction coefficient. The mechanical component was mainly determined by the contact width and elastic/plastic deformation, and the molecular component was estimated as a function of the contact area and interfacial shear stress. Numerical results were compared with experimental results and a good agreement was obtained. The model was then used to predict friction coefficients in different operating and surface conditions. Numerical results explain why applied load has a minimum effect on the friction coefficients. They also provide insight into the effect of surface roughness on the mechanical and molecular components of friction coefficients. It is revealed that the mechanical component dominates the friction coefficient when the surface roughness is large (Rq > 0.2 μm), while the friction coefficient is mainly determined by the molecular component when the surface is relatively smooth (Rq < 0.2 μm). Furthermore, optimal roughness values for minimizing the friction coefficient are recommended.
Atom Tunneling in the Hydroxylation Process of Taurine/α-Ketoglutarate Dioxygenase Identified by Quantum Mechanics/Molecular Mechanics Simulations.

Science.gov (United States)

Álvarez-Barcia, Sonia; Kästner, Johannes

2017-06-01

Taurine/α-ketoglutarate dioxygenase is one of the most studied α-ketoglutarate-dependent dioxygenases (αKGDs), involved in several biotechnological applications. We investigated the key step in the catalytic cycle of the αKGDs, the hydrogen transfer process, by a quantum mechanics/molecular mechanics approach (B3LYP/CHARMM22). Analysis of the charge and spin densities during the reaction demonstrates that a concerted mechanism takes place, where the H atom transfer happens simultaneously with the electron transfer from taurine to the Fe═O cofactor. We found the quantum tunneling of the hydrogen atom to increase the rate constant by a factor of 40 at 5 °C. As a consequence, a quite high kinetic isotope effect close to 60 is obtained, which is consistent with the experimental value.
Charge-transfer channel in quantum dot-graphene hybrid materials

Science.gov (United States)

Cao, Shuo; Wang, Jingang; Ma, Fengcai; Sun, Mengtao

2018-04-01

The energy band theory of a classical semiconductor can qualitatively explain the charge-transfer process in low-dimensional hybrid colloidal quantum dot (QD)-graphene (GR) materials; however, the definite charge-transfer channels are not clear. Using density functional theory (DFT) and time-dependent DFT, we simulate the hybrid QD-GR nanostructure, and by constructing its orbital interaction diagram, we show the quantitative coupling characteristics of the molecular orbitals (MOs) of the hybrid structure. The main MOs are derived from the fragment MOs (FOs) of GR, and the Cd13Se13 QD FOs merge with the GR FOs in a certain proportion to afford the hybrid system. Upon photoexcitation, electrons in the GR FOs jump to the QD FOs, leaving holes in the GR FOs, and the definite charge-transfer channels can be found by analyzing the complex MOs coupling. The excited electrons and remaining holes can also be localized in the GR or the QD or transfer between the QD and GR with different absorption energies. The charge-transfer process for the selected excited states of the hybrid QD-GR structure are testified by the charge difference density isosurface. The natural transition orbitals, charge-transfer length analysis and 2D site representation of the transition density matrix also verify the electron-hole delocalization, localization, or coherence chacracteristics of the selected excited states. Therefore, our research enhances understanding of the coupling mechanism of low-dimensional hybrid materials and will aid in the design and manipulation of hybrid photoelectric devices for practical application in many fields.
Hydrogen atom as a quantum-classical hybrid system

International Nuclear Information System (INIS)

Zhan, Fei; Wu, Biao

2013-01-01

Hydrogen atom is studied as a quantum-classical hybrid system, where the proton is treated as a classical object while the electron is regarded as a quantum object. We use a well known mean-field approach to describe this hybrid hydrogen atom; the resulting dynamics for the electron and the proton is compared to their full quantum dynamics. The electron dynamics in the hybrid description is found to be only marginally different from its full quantum counterpart. The situation is very different for the proton: in the hybrid description, the proton behaves like a free particle; in the fully quantum description, the wave packet center of the proton orbits around the center of mass. Furthermore, we find that the failure to describe the proton dynamics properly can be regarded as a manifestation of the fact that there is no conservation of momentum in the mean-field hybrid approach. We expect that such a failure is a common feature for all existing approaches for quantum-classical hybrid systems of Born-Oppenheimer type.
Polarization effects in molecular mechanical force fields

Energy Technology Data Exchange (ETDEWEB)

Cieplak, Piotr [Burnham Institute for Medical Research, 10901 North Torrey Pines Road, La Jolla, CA 92120 (United States); Dupradeau, Francois-Yves [UMR CNRS 6219-Faculte de Pharmacie, Universite de Picardie Jules Verne, 1 rue des Louvels, F-80037 Amiens (France); Duan, Yong [Genome Center and Department of Applied Science, University of California, Davis, One Shields Avenue, Davis, CA 95616 (United States); Wang Junmei, E-mail: pcieplak@burnham.or [Department of Pharmacology, University of Texas Southwestern Medical Center, 6001 Forest Park Boulevard, ND9.136, Dallas, TX 75390-9050 (United States)

2009-08-19

The focus here is on incorporating electronic polarization into classical molecular mechanical force fields used for macromolecular simulations. First, we briefly examine currently used molecular mechanical force fields and the current status of intermolecular forces as viewed by quantum mechanical approaches. Next, we demonstrate how some components of quantum mechanical energy are effectively incorporated into classical molecular mechanical force fields. Finally, we assess the modeling methods of one such energy component-polarization energy-and present an overview of polarizable force fields and their current applications. Incorporating polarization effects into current force fields paves the way to developing potentially more accurate, though more complex, parameterizations that can be used for more realistic molecular simulations. (topical review)
Perfect/complete scattering experiments. Probing quantum mechanics on atomic and molecular collisions and coincidences

International Nuclear Information System (INIS)

Lohmann, Bernd; Grum-Grzhimailo, Alexei N.; Kleinpoppen, Hans

2013-01-01

Derives parameters for electrons, photons, atoms, ions, molecules calculated from theory. Delivers the quantum mechanical knowledge of atomic and molecular physics. Presents state-of-the-art experiments in atomic and molecular physics and related theoretical approaches. The main goal of this book is to elucidate what kind of experiment must be performed in order to determine the full set of independent parameters which can be extracted and calculated from theory, where electrons, photons, atoms, ions, molecules, or molecular ions may serve as the interacting constituents of matter. The feasibility of such perfect' and-or 'complete' experiments, providing the complete quantum mechanical knowledge of the process, is associated with the enormous potential of modern research techniques, both, in experiment and theory. It is even difficult to overestimate the role of theory in setting of the complete experiment, starting with the fact that an experiment can be complete only within a certain theoretical framework, and ending with the direct prescription of what, and in what conditions should be measured to make the experiment 'complete'. The language of the related theory is the language of quantum mechanical amplitudes and their relative phases. This book captures the spirit of research in the direction of the complete experiment in atomic and molecular physics, considering some of the basic quantum processes: scattering, Auger decay and photo-ionization. It includes a description of the experimental methods used to realize, step by step, the complete experiment up to the level of the amplitudes and phases. The corresponding arsenal includes, beyond determining the total cross section, the observation of angle and spin resolved quantities, photon polarization and correlation parameters, measurements applying coincidence techniques, preparing initially polarized targets, and even more sophisticated methods. The 'complete' experiment is, until today, hardly to perform
Perfect/complete scattering experiments. Probing quantum mechanics on atomic and molecular collisions and coincidences

Energy Technology Data Exchange (ETDEWEB)

Lohmann, Bernd [Muenster Univ. (Germany). Inst. fuer Theoretische Physik 1; Grum-Grzhimailo, Alexei N. [Moscow State Univ. (Russian Federation). Skobeltsyn Inst. of Nuclear Physics; Kleinpoppen, Hans

2013-07-01

Derives parameters for electrons, photons, atoms, ions, molecules calculated from theory. Delivers the quantum mechanical knowledge of atomic and molecular physics. Presents state-of-the-art experiments in atomic and molecular physics and related theoretical approaches. The main goal of this book is to elucidate what kind of experiment must be performed in order to determine the full set of independent parameters which can be extracted and calculated from theory, where electrons, photons, atoms, ions, molecules, or molecular ions may serve as the interacting constituents of matter. The feasibility of such perfect' and-or 'complete' experiments, providing the complete quantum mechanical knowledge of the process, is associated with the enormous potential of modern research techniques, both, in experiment and theory. It is even difficult to overestimate the role of theory in setting of the complete experiment, starting with the fact that an experiment can be complete only within a certain theoretical framework, and ending with the direct prescription of what, and in what conditions should be measured to make the experiment 'complete'. The language of the related theory is the language of quantum mechanical amplitudes and their relative phases. This book captures the spirit of research in the direction of the complete experiment in atomic and molecular physics, considering some of the basic quantum processes: scattering, Auger decay and photo-ionization. It includes a description of the experimental methods used to realize, step by step, the complete experiment up to the level of the amplitudes and phases. The corresponding arsenal includes, beyond determining the total cross section, the observation of angle and spin resolved quantities, photon polarization and correlation parameters, measurements applying coincidence techniques, preparing initially polarized targets, and even more sophisticated methods. The 'complete' experiment is
Quantum mechanical analysis on faujasite-type molecular sieves by using fermi dirac statistics and quantum theory of dielectricity

International Nuclear Information System (INIS)

Jabeen, S.; Raza, S.M.; Ahmed, M.A.; Zai, M.Y.; Akbar, S.; Jafri, Y.Z.

2012-01-01

We studied Faujasite type molecular sieves by using Fermi Dirac statistics and the quantum theory of dielectricity. We developed an empirical relationship for quantum capacitance which follows an inverse Gaussian profile in the frequency range of 66 Hz - 3 MHz. We calculated quantum capacitance, sample crystal momentum, charge quantization and quantized energy of Faujasite type molecular sieves in the frequency range of 0.1 Hz - 10/sup 4/ MHz. Our calculations for diameter of sodalite and super-cages of Faujasite type molecular sieves are in agreement with experimental results reported in this manuscript. We also calculated quantum polarizability, quantized molecular field, orientational polarizability and deformation polarizability by using experimental results of Ligia Frunza etal. The phonons are over damped in the frequency range 0.1 Hz - 10 kHz and become a source for producing cages in the Faujasite type molecular sieves. Ion exchange recovery processes occur due to over damped phonon excitations in Faujasite type molecular sieves and with increasing temperatures. (author)

Universal blind quantum computation for hybrid system

Science.gov (United States)

Huang, He-Liang; Bao, Wan-Su; Li, Tan; Li, Feng-Guang; Fu, Xiang-Qun; Zhang, Shuo; Zhang, Hai-Long; Wang, Xiang

2017-08-01

As progress on the development of building quantum computer continues to advance, first-generation practical quantum computers will be available for ordinary users in the cloud style similar to IBM's Quantum Experience nowadays. Clients can remotely access the quantum servers using some simple devices. In such a situation, it is of prime importance to keep the security of the client's information. Blind quantum computation protocols enable a client with limited quantum technology to delegate her quantum computation to a quantum server without leaking any privacy. To date, blind quantum computation has been considered only for an individual quantum system. However, practical universal quantum computer is likely to be a hybrid system. Here, we take the first step to construct a framework of blind quantum computation for the hybrid system, which provides a more feasible way for scalable blind quantum computation.
Computation of Hydration Free Energies Using the Multiple Environment Single System Quantum Mechanical/Molecular Mechanical Method.

Science.gov (United States)

König, Gerhard; Mei, Ye; Pickard, Frank C; Simmonett, Andrew C; Miller, Benjamin T; Herbert, John M; Woodcock, H Lee; Brooks, Bernard R; Shao, Yihan

2016-01-12

A recently developed MESS-E-QM/MM method (multiple-environment single-system quantum mechanical molecular/mechanical calculations with a Roothaan-step extrapolation) is applied to the computation of hydration free energies for the blind SAMPL4 test set and for 12 small molecules. First, free energy simulations are performed with a classical molecular mechanics force field using fixed-geometry solute molecules and explicit TIP3P solvent, and then the non-Boltzmann-Bennett method is employed to compute the QM/MM correction (QM/MM-NBB) to the molecular mechanical hydration free energies. For the SAMPL4 set, MESS-E-QM/MM-NBB corrections to the hydration free energy can be obtained 2 or 3 orders of magnitude faster than fully converged QM/MM-NBB corrections, and, on average, the hydration free energies predicted with MESS-E-QM/MM-NBB fall within 0.10-0.20 kcal/mol of full-converged QM/MM-NBB results. Out of five density functionals (BLYP, B3LYP, PBE0, M06-2X, and ωB97X-D), the BLYP functional is found to be most compatible with the TIP3P solvent model and yields the most accurate hydration free energies against experimental values for solute molecules included in this study.
A Hybrid Imperative and Functional Molecular Mechanics Application

Directory of Open Access Journals (Sweden)

Thomas Deboni

1996-01-01

Full Text Available Molecular mechanics applications model the interactions among large ensembles of discrete particles. They are used where probabilistic methods are inadequate, such as drug chemistry. This methodology is difficult to parallelize with good performance, due to its poor locality, uneven partitions, and dynamic behavior. Imperative programs have been written that attempt this on shared and distributed memory machines. Given such a program, the computational kernel can be rewritten in Sisal, a functional programming language, and integrated with the rest of the imperative program under the Sisal Foreign Language Interface. This allows minimal effort and maximal return from parallelization work, and leaves the work appropriate to imperative implementation in its original form. We describe such an effort, focusing on the parts of the application that are appropriate for Sisal implementation, the specifics of mixed-language programming, and the complex performance behavior of the resulting hybrid code.
Azobenzene as a photoregulator covalently attached to RNA: a quantum mechanics/molecular mechanics-surface hopping dynamics study.

Science.gov (United States)

Mondal, Padmabati; Granucci, Giovanni; Rastädter, Dominique; Persico, Maurizio; Burghardt, Irene

2018-05-28

The photoregulation of nucleic acids by azobenzene photoswitches has recently attracted considerable interest in the context of emerging biotechnological applications. To understand the mechanism of photoinduced isomerisation and conformational control in these complex biological environments, we employ a Quantum Mechanics/Molecular Mechanics (QM/MM) approach in conjunction with nonadiabatic Surface Hopping (SH) dynamics. Two representative RNA-azobenzene complexes are investigated, both of which contain the azobenzene chromophore covalently attached to an RNA double strand via a β-deoxyribose linker. Due to the pronounced constraints of the local RNA environment, it is found that trans -to- cis isomerization is slowed down to a time scale of ∼10-15 picoseconds, in contrast to 500 femtoseconds in vacuo , with a quantum yield reduced by a factor of two. By contrast, cis -to- trans isomerization remains in a sub-picosecond regime. A volume-conserving isomerization mechanism is found, similarly to the pedal-like mechanism previously identified for azobenzene in solution phase. Strikingly, the chiral RNA environment induces opposite right-handed and left-handed helicities of the ground-state cis -azobenzene chromophore in the two RNA-azobenzene complexes, along with an almost completely chirality conserving photochemical pathway for these helical enantiomers.
Structure and dynamics of hydrated Fe(II) and Fe(III) ions. Quantum mechanical and molecular mechanical simulations

International Nuclear Information System (INIS)

Remsungnen, T.

2002-11-01

Classical molecular dynamics (MD) and combined em ab initio quantum mechanical/molecular mechanical molecular dynamics (QM/MM-MD) simulations have been performed to investigate structural, dynamical and energetical properties of Fe(II), and Fe(III) transition metal ions in aqueous solution. In the QM/MM-MD simulations the ion and its first hydration sphere were treated at the Hartree-Fock ab initio quantum mechanical level, while ab initio generated pair plus three-body potentials were employed for the remaining system. For the classical MD simulation the pair plus three-body potential were employed for all ion-water interactions. The coordination number of the first hydration shell is 100 % of 6 in both cases. The number of waters in the second hydration shell obtained from classical simulations are 13.4 and 15.1 for Fe(II) and Fe(III), respectively, while QM/MM-MD gives the values of 12.4 and 13.4 for Fe(II) and Fe(III). The energies of hydration obtained from MD and QM/MM-MD for Fe(II) are 520 and 500 kcal/mol, and for Fe(III) 1160 and 1100 kcal/mol respectively. The mean residence times of water in the second shell obtained from QM/MM-MD are 24 and 48 ps for Fe(II) and Fe(III), respectively. In contrast to the data obtained from classical MD simulation, the QM/MM-MD values are all in good agreement with the experimental data available. These investigations and results clearly indicate that many-body effects are essential for the proper description of all properties of the aqueous solution of both Fe(II) and Fe(III) ions. (author)
The Quantum Mechanics Solver How to Apply Quantum Theory to Modern Physics

CERN Document Server

Basdevant, Jean-Louis

2006-01-01

The Quantum Mechanics Solver grew from topics which are part of the final examination in quantum theory at the Ecole Polytechnique at Palaiseau near Paris, France. The aim of the text is to guide the student towards applying quantum mechanics to research problems in fields such as atomic and molecular physics, condensed matter physics, and laser physics. Advanced undergraduates and graduate students will find a rich and challenging source for improving their skills in this field.
Lectures on quantum mechanics

International Nuclear Information System (INIS)

Weinberg, Steven

2015-01-01

Quantum mechanics represents the central revolution of modern natural science and reaches in its importance farely beyond physics. Neither chemistry nor biology on the molecular scale would be understandable without it. Modern information technology from the laptop over the mobile telephone and the flat screen until the supercomputer would be unthinkable without quantum-mechanical effects. It desribes the world on the atomic and subatomic scale and is by this the starting point of our modern worldview. The Nobel-prize carrier Steven Weinberg has done ever among others by his theory of the unification of the weak and the electromagnetic interaction one of the most important contributions to this revolution. In this book he reproduces his personal view of quantum mechanics, which captivates by its strictly logic construction, precise linguistic representation, and mathematical clearness and completeness. This book appeals to studyings of natural sciences, especially of physics. Accompanied is the test by exercise problems, which allow the studying to apply immediately the knowledge, but also test their understanding. Because of its precision and clearness ''Lectures on Quantum Mechanics'' by Weinberg is also essentially suited for the self-study.
A hybrid framework of first principles molecular orbital calculations and a three-dimensional integral equation theory for molecular liquids: Multi-center molecular Ornstein-Zernike self-consistent field approach

Science.gov (United States)

Kido, Kentaro; Kasahara, Kento; Yokogawa, Daisuke; Sato, Hirofumi

2015-07-01

In this study, we reported the development of a new quantum mechanics/molecular mechanics (QM/MM)-type framework to describe chemical processes in solution by combining standard molecular-orbital calculations with a three-dimensional formalism of integral equation theory for molecular liquids (multi-center molecular Ornstein-Zernike (MC-MOZ) method). The theoretical procedure is very similar to the 3D-reference interaction site model self-consistent field (RISM-SCF) approach. Since the MC-MOZ method is highly parallelized for computation, the present approach has the potential to be one of the most efficient procedures to treat chemical processes in solution. Benchmark tests to check the validity of this approach were performed for two solute (solute water and formaldehyde) systems and a simple SN2 reaction (Cl- + CH3Cl → ClCH3 + Cl-) in aqueous solution. The results for solute molecular properties and solvation structures obtained by the present approach were in reasonable agreement with those obtained by other hybrid frameworks and experiments. In particular, the results of the proposed approach are in excellent agreements with those of 3D-RISM-SCF.
A hybrid framework of first principles molecular orbital calculations and a three-dimensional integral equation theory for molecular liquids: multi-center molecular Ornstein-Zernike self-consistent field approach.

Science.gov (United States)

Kido, Kentaro; Kasahara, Kento; Yokogawa, Daisuke; Sato, Hirofumi

2015-07-07

In this study, we reported the development of a new quantum mechanics/molecular mechanics (QM/MM)-type framework to describe chemical processes in solution by combining standard molecular-orbital calculations with a three-dimensional formalism of integral equation theory for molecular liquids (multi-center molecular Ornstein-Zernike (MC-MOZ) method). The theoretical procedure is very similar to the 3D-reference interaction site model self-consistent field (RISM-SCF) approach. Since the MC-MOZ method is highly parallelized for computation, the present approach has the potential to be one of the most efficient procedures to treat chemical processes in solution. Benchmark tests to check the validity of this approach were performed for two solute (solute water and formaldehyde) systems and a simple SN2 reaction (Cl(-) + CH3Cl → ClCH3 + Cl(-)) in aqueous solution. The results for solute molecular properties and solvation structures obtained by the present approach were in reasonable agreement with those obtained by other hybrid frameworks and experiments. In particular, the results of the proposed approach are in excellent agreements with those of 3D-RISM-SCF.
Insights into the catalytic mechanism of dehydrogenase BphB: A quantum mechanics/molecular mechanics study.

Science.gov (United States)

Zhang, Ruiming; Shi, Xiangli; Sun, Yanhui; Zhang, Qingzhu; Wang, Wenxing

2018-05-17

The present study delineated the dehydrogenation mechanism of cis-2,3-dihydro-2,3-dihydroxybiphenyl (2,3-DDBPH) and cis-2,3-dihydro-2,3-dihydroxy-4,4'-dichlorobiphenyl (2,3-DD-4,4'-DBPH) by Pandoraea pnomenusa strain B-356 cis-2,3-dihydro-2,3-dihydroxybiphenyl dehydrogenase (BphB) in atomistic detail. The enzymatic process was investigated by a combined quantum mechanics/molecular mechanics (QM/MM) approach. Five different snapshots were extracted and calculated, which revealed that the Boltzmann-weighted average barriers of 2,3-DDBPH and 2,3-DD-4,4'-DBPH dehydrogenation processes are 10.7 and 11.5 kcal mol -1 , respectively. The established dehydrogenation mechanism provides new insight into the degradation processes of other chlorinated 2,3-DDBPH. In addition to Asn115, Ser142, and Lys149, the importance of Ile 89, Asn143, Pro184, Met 187, Thr189, and Lue 191 during the dehydrogenation process of 2,3-DDBPH and 2,3-DD-4,4'-DBPH were also highlighted to search for promising mutation targets for improving the catalytic efficiency of BphB. Copyright © 2018. Published by Elsevier Ltd.
Fano Effect and Quantum Entanglement in Hybrid Semiconductor Quantum Dot-Metal Nanoparticle System.

Science.gov (United States)

He, Yong; Zhu, Ka-Di

2017-06-20

In this paper, we review the investigation for the light-matter interaction between surface plasmon field in metal nanoparticle (MNP) and the excitons in semiconductor quantum dots (SQDs) in hybrid SQD-MNP system under the full quantum description. The exciton-plasmon interaction gives rise to the modified decay rate and the exciton energy shift which are related to the exciton energy by using a quantum transformation method. We illustrate the responses of the hybrid SQD-MNP system to external field, and reveal Fano effect shown in the absorption spectrum. We demonstrate quantum entanglement between two SQD mediated by surface plasmon field. In the absence of a laser field, concurrence of quantum entanglement will disappear after a few ns. If the laser field is present, the steady states appear, so that quantum entanglement produced will reach a steady-state entanglement. Because one of all optical pathways to induce Fano effect refers to the generation of quantum entangled states, It is shown that the concurrence of quantum entanglement can be obtained by observation for Fano effect. In a hybrid system including two MNP and a SQD, because the two Fano quantum interference processes share a segment of all optical pathways, there is correlation between the Fano effects of the two MNP. The investigations for the light-matter interaction in hybrid SQD-MNP system can pave the way for the development of the optical processing devices and quantum information based on the exciton-plasmon interaction.
Fano Effect and Quantum Entanglement in Hybrid Semiconductor Quantum Dot-Metal Nanoparticle System

Directory of Open Access Journals (Sweden)

Yong He

2017-06-01

Full Text Available In this paper, we review the investigation for the light-matter interaction between surface plasmon field in metal nanoparticle (MNP and the excitons in semiconductor quantum dots (SQDs in hybrid SQD-MNP system under the full quantum description. The exciton-plasmon interaction gives rise to the modified decay rate and the exciton energy shift which are related to the exciton energy by using a quantum transformation method. We illustrate the responses of the hybrid SQD-MNP system to external field, and reveal Fano effect shown in the absorption spectrum. We demonstrate quantum entanglement between two SQD mediated by surface plasmon field. In the absence of a laser field, concurrence of quantum entanglement will disappear after a few ns. If the laser field is present, the steady states appear, so that quantum entanglement produced will reach a steady-state entanglement. Because one of all optical pathways to induce Fano effect refers to the generation of quantum entangled states, It is shown that the concurrence of quantum entanglement can be obtained by observation for Fano effect. In a hybrid system including two MNP and a SQD, because the two Fano quantum interference processes share a segment of all optical pathways, there is correlation between the Fano effects of the two MNP. The investigations for the light-matter interaction in hybrid SQD-MNP system can pave the way for the development of the optical processing devices and quantum information based on the exciton-plasmon interaction.
Quantum, classical, and hybrid QM/MM calculations in solution: General implementation of the ddCOSMO linear scaling strategy

International Nuclear Information System (INIS)

Lipparini, Filippo; Scalmani, Giovanni; Frisch, Michael J.; Lagardère, Louis; Stamm, Benjamin; Cancès, Eric; Maday, Yvon; Piquemal, Jean-Philip; Mennucci, Benedetta

2014-01-01

We present the general theory and implementation of the Conductor-like Screening Model according to the recently developed ddCOSMO paradigm. The various quantities needed to apply ddCOSMO at different levels of theory, including quantum mechanical descriptions, are discussed in detail, with a particular focus on how to compute the integrals needed to evaluate the ddCOSMO solvation energy and its derivatives. The overall computational cost of a ddCOSMO computation is then analyzed and decomposed in the various steps: the different relative weights of such contributions are then discussed for both ddCOSMO and the fastest available alternative discretization to the COSMO equations. Finally, the scaling of the cost of the various steps with respect to the size of the solute is analyzed and discussed, showing how ddCOSMO opens significantly new possibilities when cheap or hybrid molecular mechanics/quantum mechanics methods are used to describe the solute
Quantum, classical, and hybrid QM/MM calculations in solution: General implementation of the ddCOSMO linear scaling strategy

Energy Technology Data Exchange (ETDEWEB)

Lipparini, Filippo, E-mail: flippari@uni-mainz.de [Sorbonne Universités, UPMC Univ. Paris 06, UMR 7598, Laboratoire Jacques-Louis Lions, F-75005 Paris (France); Sorbonne Universités, UPMC Univ. Paris 06, UMR 7616, Laboratoire de Chimie Théorique, F-75005 Paris (France); Sorbonne Universités, UPMC Univ. Paris 06, Institut du Calcul et de la Simulation, F-75005 Paris (France); Scalmani, Giovanni; Frisch, Michael J. [Gaussian, Inc., 340 Quinnipiac St. Bldg. 40, Wallingford, Connecticut 06492 (United States); Lagardère, Louis [Sorbonne Universités, UPMC Univ. Paris 06, Institut du Calcul et de la Simulation, F-75005 Paris (France); Stamm, Benjamin [Sorbonne Universités, UPMC Univ. Paris 06, UMR 7598, Laboratoire Jacques-Louis Lions, F-75005 Paris (France); CNRS, UMR 7598 and 7616, F-75005 Paris (France); Cancès, Eric [Université Paris-Est, CERMICS, Ecole des Ponts and INRIA, 6 and 8 avenue Blaise Pascal, 77455 Marne-la-Vallée Cedex 2 (France); Maday, Yvon [Sorbonne Universités, UPMC Univ. Paris 06, UMR 7598, Laboratoire Jacques-Louis Lions, F-75005 Paris (France); Institut Universitaire de France, Paris, France and Division of Applied Maths, Brown University, Providence, Rhode Island 02912 (United States); Piquemal, Jean-Philip [Sorbonne Universités, UPMC Univ. Paris 06, UMR 7616, Laboratoire de Chimie Théorique, F-75005 Paris (France); CNRS, UMR 7598 and 7616, F-75005 Paris (France); Mennucci, Benedetta [Dipartimento di Chimica e Chimica Industriale, Università di Pisa, Via Risorgimento 35, 56126 Pisa (Italy)

2014-11-14

We present the general theory and implementation of the Conductor-like Screening Model according to the recently developed ddCOSMO paradigm. The various quantities needed to apply ddCOSMO at different levels of theory, including quantum mechanical descriptions, are discussed in detail, with a particular focus on how to compute the integrals needed to evaluate the ddCOSMO solvation energy and its derivatives. The overall computational cost of a ddCOSMO computation is then analyzed and decomposed in the various steps: the different relative weights of such contributions are then discussed for both ddCOSMO and the fastest available alternative discretization to the COSMO equations. Finally, the scaling of the cost of the various steps with respect to the size of the solute is analyzed and discussed, showing how ddCOSMO opens significantly new possibilities when cheap or hybrid molecular mechanics/quantum mechanics methods are used to describe the solute.
Theory of the Quantum Dot Hybrid Qubit

Science.gov (United States)

Friesen, Mark

2015-03-01

The quantum dot hybrid qubit, formed from three electrons in two quantum dots, combines the desirable features of charge qubits (fast manipulation) and spin qubits (long coherence times). The hybridized spin and charge states yield a unique energy spectrum with several useful properties, including two different operating regimes that are relatively immune to charge noise due to the presence of optimal working points or ``sweet spots.'' In this talk, I will describe dc and ac-driven gate operations of the quantum dot hybrid qubit. I will analyze improvements in the dephasing that are enabled by the sweet spots, and I will discuss the outlook for quantum hybrid qubits in terms of scalability. This work was supported in part by ARO (W911NF-12-0607), NSF (PHY-1104660), the USDOD, and the Intelligence Community Postdoctoral Research Fellowship Program. The views and conclusions contained in this presentation are those of the authors and should not be interpreted as representing the official policies or endorsements, either expressed or implied, of the US government.
Combined quantum mechanical and molecular mechanical method for metal-organic frameworks: proton topologies of NU-1000.

Science.gov (United States)

Wu, Xin-Ping; Gagliardi, Laura; Truhlar, Donald G

2018-01-17

Metal-organic frameworks (MOFs) are materials with applications in catalysis, gas separations, and storage. Quantum mechanical (QM) calculations can provide valuable guidance to understand and predict their properties. In order to make the calculations faster, rather than modeling these materials as periodic (infinite) systems, it is useful to construct finite models (called cluster models) and use subsystem methods such as fragment methods or combined quantum mechanical and molecular mechanical (QM/MM) methods. Here we employ a QM/MM methodology to study one particular MOF that has been of widespread interest because of its wide pores and good solvent and thermal stability, namely NU-1000, which contains hexanuclear zirconium nodes and 1,3,6,8-tetrakis(p-benzoic acid)pyrene (TBAPy 4- ) linkers. A modified version of the Bristow-Tiana-Walsh transferable force field has been developed to allow QM/MM calculations on NU-1000; we call the new parametrization the NU1T force field. We consider isomeric structures corresponding to various proton topologies of the [Zr 6 (μ 3 -O) 8 O 8 H 16 ] 8+ node of NU-1000, and we compute their relative energies using a QM/MM scheme designed for the present kind of problem. We compared the results to full quantum mechanical (QM) energy calculations and found that the QM/MM models can reproduce the full QM relative energetics (which span a range of 334 kJ mol -1 ) with a mean unsigned deviation (MUD) of only 2 kJ mol -1 . Furthermore, we found that the structures optimized by QM/MM are nearly identical to their full QM optimized counterparts.
Quantum mechanics

International Nuclear Information System (INIS)

Anon.

1990-01-01

The book is on quantum mechanics. The emphasis is on the basic concepts and the methodology. The chapters include: Breakdown of classical concepts; Quantum mechanical concepts; Basic postulates of quantum mechanics; solution of problems in quantum mechanics; Simple harmonic oscillator; and Angular Momentum
New progress of fundamental aspects in quantum mechanics

International Nuclear Information System (INIS)

Sun Changpu

2001-01-01

The review recalls the conceptual origins of various interpretations of quantum mechanics. With the focus on quantum measurement problems, new developments of fundamental quantum theory are described in association with recent experiments such as the decoherence process in cavity quantum electrodynamics 'which-way' detection using the Bragg scattering of cold atoms, and quantum interference using the small quantum system of molecular C 60 . The fundamental problems include the quantum coherence of a macroscopic object, the von Neumann chain in quantum measurement, the Schroedinger cat paradox, et al. Many land math experiments have been accomplished with possible important applications in quantum information. The most recent research on the new quantum theory by G.'t Hooft is reviewed, as well as future prospects of quantum mechanics
Quantum mechanics I the fundamentals

CERN Document Server

Rajasekar, S

2015-01-01

Quantum Mechanics I: The Fundamentals provides a graduate-level account of the behavior of matter and energy at the molecular, atomic, nuclear, and sub-nuclear levels. It covers basic concepts, mathematical formalism, and applications to physically important systems.
Hybrid organic-inorganic rotaxanes and molecular shuttles.

Science.gov (United States)

Lee, Chin-Fa; Leigh, David A; Pritchard, Robin G; Schultz, David; Teat, Simon J; Timco, Grigore A; Winpenny, Richard E P

2009-03-19

The tetravalency of carbon and its ability to form covalent bonds with itself and other elements enables large organic molecules with complex structures, functions and dynamics to be constructed. The varied electronic configurations and bonding patterns of inorganic elements, on the other hand, can impart diverse electronic, magnetic, catalytic and other useful properties to molecular-level structures. Some hybrid organic-inorganic materials that combine features of both chemistries have been developed, most notably metal-organic frameworks, dense and extended organic-inorganic frameworks and coordination polymers. Metal ions have also been incorporated into molecules that contain interlocked subunits, such as rotaxanes and catenanes, and structures in which many inorganic clusters encircle polymer chains have been described. Here we report the synthesis of a series of discrete rotaxane molecules in which inorganic and organic structural units are linked together mechanically at the molecular level. Structural units (dialkyammonium groups) in dumb-bell-shaped organic molecules template the assembly of essentially inorganic 'rings' about 'axles' to form rotaxanes consisting of various numbers of rings and axles. One of the rotaxanes behaves as a 'molecular shuttle': the ring moves between two binding sites on the axle in a large-amplitude motion typical of some synthetic molecular machine systems. The architecture of the rotaxanes ensures that the electronic, magnetic and paramagnetic characteristics of the inorganic rings-properties that could make them suitable as qubits for quantum computers-can influence, and potentially be influenced by, the organic portion of the molecule.

Multiple environment single system quantum mechanical/molecular mechanical (MESS-QM/MM) calculations. 1. Estimation of polarization energies.

Science.gov (United States)

Sodt, Alexander J; Mei, Ye; König, Gerhard; Tao, Peng; Steele, Ryan P; Brooks, Bernard R; Shao, Yihan

2015-03-05

In combined quantum mechanical/molecular mechanical (QM/MM) free energy calculations, it is often advantageous to have a frozen geometry for the quantum mechanical (QM) region. For such multiple-environment single-system (MESS) cases, two schemes are proposed here for estimating the polarization energy: the first scheme, termed MESS-E, involves a Roothaan step extrapolation of the self-consistent field (SCF) energy; whereas the other scheme, termed MESS-H, employs a Newton-Raphson correction using an approximate inverse electronic Hessian of the QM region (which is constructed only once). Both schemes are extremely efficient, because the expensive Fock updates and SCF iterations in standard QM/MM calculations are completely avoided at each configuration. They produce reasonably accurate QM/MM polarization energies: MESS-E can predict the polarization energy within 0.25 kcal/mol in terms of the mean signed error for two of our test cases, solvated methanol and solvated β-alanine, using the M06-2X or ωB97X-D functionals; MESS-H can reproduce the polarization energy within 0.2 kcal/mol for these two cases and for the oxyluciferin-luciferase complex, if the approximate inverse electronic Hessians are constructed with sufficient accuracy.
Interactive Quantum Mechanics Quantum Experiments on the Computer

CERN Document Server

Brandt, S; Dahmen, H.D

2011-01-01

Extra Materials available on extras.springer.com INTERACTIVE QUANTUM MECHANICS allows students to perform their own quantum-physics experiments on their computer, in vivid 3D color graphics. Topics covered include: • harmonic waves and wave packets, • free particles as well as bound states and scattering in various potentials in one and three dimensions (both stationary and time dependent), • two-particle systems, coupled harmonic oscillators, • distinguishable and indistinguishable particles, • coherent and squeezed states in time-dependent motion, • quantized angular momentum, • spin and magnetic resonance, • hybridization. For the present edition the physics scope has been widened appreciably. Moreover, INTERQUANTA can now produce user-defined movies of quantum-mechanical situations. Movies can be viewed directly and also be saved to be shown later in any browser. Sections on spec...
Hybrid Quantum-Classical Approach to Quantum Optimal Control.

Science.gov (United States)

Li, Jun; Yang, Xiaodong; Peng, Xinhua; Sun, Chang-Pu

2017-04-14

A central challenge in quantum computing is to identify more computational problems for which utilization of quantum resources can offer significant speedup. Here, we propose a hybrid quantum-classical scheme to tackle the quantum optimal control problem. We show that the most computationally demanding part of gradient-based algorithms, namely, computing the fitness function and its gradient for a control input, can be accomplished by the process of evolution and measurement on a quantum simulator. By posing queries to and receiving answers from the quantum simulator, classical computing devices update the control parameters until an optimal control solution is found. To demonstrate the quantum-classical scheme in experiment, we use a seven-qubit nuclear magnetic resonance system, on which we have succeeded in optimizing state preparation without involving classical computation of the large Hilbert space evolution.
Calculation of wave-functions with frozen orbitals in mixed quantum mechanics/molecular mechanics methods. II. Application of the local basis equation.

Science.gov (United States)

Ferenczy, György G

2013-04-05

The application of the local basis equation (Ferenczy and Adams, J. Chem. Phys. 2009, 130, 134108) in mixed quantum mechanics/molecular mechanics (QM/MM) and quantum mechanics/quantum mechanics (QM/QM) methods is investigated. This equation is suitable to derive local basis nonorthogonal orbitals that minimize the energy of the system and it exhibits good convergence properties in a self-consistent field solution. These features make the equation appropriate to be used in mixed QM/MM and QM/QM methods to optimize orbitals in the field of frozen localized orbitals connecting the subsystems. Calculations performed for several properties in divers systems show that the method is robust with various choices of the frozen orbitals and frontier atom properties. With appropriate basis set assignment, it gives results equivalent with those of a related approach [G. G. Ferenczy previous paper in this issue] using the Huzinaga equation. Thus, the local basis equation can be used in mixed QM/MM methods with small size quantum subsystems to calculate properties in good agreement with reference Hartree-Fock-Roothaan results. It is shown that bond charges are not necessary when the local basis equation is applied, although they are required for the self-consistent field solution of the Huzinaga equation based method. Conversely, the deformation of the wave-function near to the boundary is observed without bond charges and this has a significant effect on deprotonation energies but a less pronounced effect when the total charge of the system is conserved. The local basis equation can also be used to define a two layer quantum system with nonorthogonal localized orbitals surrounding the central delocalized quantum subsystem. Copyright © 2013 Wiley Periodicals, Inc.
The quantum mechanics solver. How to apply quantum theory to modern physics. 2. ed.

International Nuclear Information System (INIS)

Basdevant, J.L.; Dalibard, J.

2006-01-01

The Quantum Mechanics Solver uniquely illustrates the application of quantum mechanical concepts to various fields of modern physics. It aims at encouraging the reader to apply quantum mechanics to research problems in fields such as molecular physics, condensed matter physics or laser physics. Advanced undergraduates and graduate students will find a rich and challenging source of material for further exploration. This book consists of a series of problems concerning present-day experimental or theoretical questions on quantum mechanics. All of these problems are based on actual physical examples, even if sometimes the mathematical structure of the models under consideration is simplified intentionally in order to get hold of the physics more rapidly. The new edition features new themes, such as the progress in measuring neutrino oscillations, quantum boxes, the quantum thermometer etc. Secondly, it includes a brief summary on the basics of quantum mechanics and the formalism we use. Finally, the problems under three main themes: Elementary Particles, Nuclei and Atoms; Quantum Entanglement and Measurement; and Complex Systems. (orig.)
A hybrid framework of first principles molecular orbital calculations and a three-dimensional integral equation theory for molecular liquids: Multi-center molecular Ornstein–Zernike self-consistent field approach

International Nuclear Information System (INIS)

Kido, Kentaro; Kasahara, Kento; Yokogawa, Daisuke; Sato, Hirofumi

2015-01-01

In this study, we reported the development of a new quantum mechanics/molecular mechanics (QM/MM)-type framework to describe chemical processes in solution by combining standard molecular-orbital calculations with a three-dimensional formalism of integral equation theory for molecular liquids (multi-center molecular Ornstein–Zernike (MC-MOZ) method). The theoretical procedure is very similar to the 3D-reference interaction site model self-consistent field (RISM-SCF) approach. Since the MC-MOZ method is highly parallelized for computation, the present approach has the potential to be one of the most efficient procedures to treat chemical processes in solution. Benchmark tests to check the validity of this approach were performed for two solute (solute water and formaldehyde) systems and a simple S N 2 reaction (Cl − + CH 3 Cl → ClCH 3 + Cl − ) in aqueous solution. The results for solute molecular properties and solvation structures obtained by the present approach were in reasonable agreement with those obtained by other hybrid frameworks and experiments. In particular, the results of the proposed approach are in excellent agreements with those of 3D-RISM-SCF
Quantum Dot Platform for Single-Cell Molecular Profiling

Science.gov (United States)

Zrazhevskiy, Pavel S.

In-depth understanding of the nature of cell physiology and ability to diagnose and control the progression of pathological processes heavily rely on untangling the complexity of intracellular molecular mechanisms and pathways. Therefore, comprehensive molecular profiling of individual cells within the context of their natural tissue or cell culture microenvironment is essential. In principle, this goal can be achieved by tagging each molecular target with a unique reporter probe and detecting its localization with high sensitivity at sub-cellular resolution, primarily via microscopy-based imaging. Yet, neither widely used conventional methods nor more advanced nanoparticle-based techniques have been able to address this task up to date. High multiplexing potential of fluorescent probes is heavily restrained by the inability to uniquely match probes with corresponding molecular targets. This issue is especially relevant for quantum dot probes---while simultaneous spectral imaging of up to 10 different probes is possible, only few can be used concurrently for staining with existing methods. To fully utilize multiplexing potential of quantum dots, it is necessary to design a new staining platform featuring unique assignment of each target to a corresponding quantum dot probe. This dissertation presents two complementary versatile approaches towards achieving comprehensive single-cell molecular profiling and describes engineering of quantum dot probes specifically tailored for each staining method. Analysis of expanded molecular profiles is achieved through augmenting parallel multiplexing capacity with performing several staining cycles on the same specimen in sequential manner. In contrast to other methods utilizing quantum dots or other nanoparticles, which often involve sophisticated probe synthesis, the platform technology presented here takes advantage of simple covalent bioconjugation and non-covalent self-assembly mechanisms for straightforward probe
Quantum Mechanics/Molecular Mechanics Simulations Identify the Ring-Opening Mechanism of Creatininase.

Science.gov (United States)

Jitonnom, Jitrayut; Mujika, Jon I; van der Kamp, Marc W; Mulholland, Adrian J

2017-12-05

Creatininase catalyzes the conversion of creatinine (a biosensor for kidney function) to creatine via a two-step mechanism: water addition followed by ring opening. Water addition is common to other known cyclic amidohydrolases, but the precise mechanism for ring opening is still under debate. The proton donor in this step is either His178 or a water molecule bound to one of the metal ions, and the roles of His178 and Glu122 are unclear. Here, the two possible reaction pathways have been fully examined by means of combined quantum mechanics/molecular mechanics simulations at the SCC-DFTB/CHARMM22 level of theory. The results indicate that His178 is the main catalytic residue for the whole reaction and explain its role as proton shuttle during the ring-opening step. In the first step, His178 provides electrostatic stabilization to the gem-diolate tetrahedral intermediate. In the second step, His178 abstracts the hydroxyl proton of the intermediate and delivers it to the cyclic amide nitrogen, leading to ring opening. The latter is the rate-limiting step with a free energy barrier of 18.5 kcal/mol, in agreement with the experiment. We find that Glu122 must be protonated during the enzyme reaction, so that it can form a stable hydrogen bond with its neighboring water molecule. Simulations of the E122Q mutant showed that this replacement disrupts the H-bond network formed by three conserved residues (Glu34, Ser78, and Glu122) and water, increasing the energy barrier. Our computational studies provide a comprehensive explanation for previous structural and kinetic observations, including why the H178A mutation causes a complete loss of activity but the E122Q mutation does not.
Refresher Course in Applications of Quantum Mechanics to 'Atoms ...

Indian Academy of Sciences (India)

IAS Admin

A Refresher Course in Applications of Quantum Mechanics to 'Atoms, Molecules and Radiation' will be held at the Indian Academy of Sciences, Bangalore from December 8 to 20. 2014. The Course is primarily aimed at teachers teaching quantum mechanics and/ or atomic and molecular physics at the UG / PG level.
Perfect/complete scattering experiments probing quantum mechanics on atomic and molecular collisions and coincidences

CERN Document Server

Kleinpoppen, Hans; Grum-Grzhimailo, Alexei N

2013-01-01

The main goal of this book is to elucidate what kind of experiment must be performed in order to determine the full set of independent parameters which can be extracted and calculated from theory, where electrons, photons, atoms, ions, molecules, or molecular ions may serve as the interacting constituents of matter. The feasibility of such perfect' and-or `complete' experiments, providing the complete quantum mechanical knowledge of the process, is associated with the enormous potential of modern research techniques, both, in experiment and theory. It is even difficult to overestimate the role of theory in setting of the complete experiment, starting with the fact that an experiment can be complete only within a certain theoretical framework, and ending with the direct prescription of what, and in what conditions should be measured to make the experiment `complete'. The language of the related theory is the language of quantum mechanical amplitudes and their relative phases. This book captures the spi...
Cis-to- Trans Isomerization of Azobenzene Derivatives Studied with Transition Path Sampling and Quantum Mechanical/Molecular Mechanical Molecular Dynamics.

Science.gov (United States)

Muždalo, Anja; Saalfrank, Peter; Vreede, Jocelyne; Santer, Mark

2018-04-10

Azobenzene-based molecular photoswitches are becoming increasingly important for the development of photoresponsive, functional soft-matter material systems. Upon illumination with light, fast interconversion between a more stable trans and a metastable cis configuration can be established resulting in pronounced changes in conformation, dipole moment or hydrophobicity. A rational design of functional photosensitive molecules with embedded azo moieties requires a thorough understanding of isomerization mechanisms and rates, especially the thermally activated relaxation. For small azo derivatives considered in the gas phase or simple solvents, Eyring's classical transition state theory (TST) approach yields useful predictions for trends in activation energies or corresponding half-life times of the cis isomer. However, TST or improved theories cannot easily be applied when the azo moiety is part of a larger molecular complex or embedded into a heterogeneous environment, where a multitude of possible reaction pathways may exist. In these cases, only the sampling of an ensemble of dynamic reactive trajectories (transition path sampling, TPS) with explicit models of the environment may reveal the nature of the processes involved. In the present work we show how a TPS approach can conveniently be implemented for the phenomenon of relaxation-isomerization of azobenzenes starting with the simple examples of pure azobenzene and a push-pull derivative immersed in a polar (DMSO) and apolar (toluene) solvent. The latter are represented explicitly at a molecular mechanical (MM) and the azo moiety at a quantum mechanical (QM) level. We demonstrate for the push-pull azobenzene that path sampling in combination with the chosen QM/MM scheme produces the expected change in isomerization pathway from inversion to rotation in going from a low to a high permittivity (explicit) solvent model. We discuss the potential of the simulation procedure presented for comparative calculation of
Use of Nonequilibrium Work Methods to Compute Free Energy Differences Between Molecular Mechanical and Quantum Mechanical Representations of Molecular Systems.

Science.gov (United States)

Hudson, Phillip S; Woodcock, H Lee; Boresch, Stefan

2015-12-03

Carrying out free energy simulations (FES) using quantum mechanical (QM) Hamiltonians remains an attractive, albeit elusive goal. Renewed efforts in this area have focused on using "indirect" thermodynamic cycles to connect "low level" simulation results to "high level" free energies. The main obstacle to computing converged free energy results between molecular mechanical (MM) and QM (ΔA(MM→QM)), as recently demonstrated by us and others, is differences in the so-called "stiff" degrees of freedom (e.g., bond stretching) between the respective energy surfaces. Herein, we demonstrate that this problem can be efficiently circumvented using nonequilibrium work (NEW) techniques, i.e., Jarzynski's and Crooks' equations. Initial applications of computing ΔA(NEW)(MM→QM), for blocked amino acids alanine and serine as well as to generate butane's potentials of mean force via the indirect QM/MM FES method, showed marked improvement over traditional FES approaches.
Quantum state engineering in hybrid open quantum systems

OpenAIRE

Joshi, Chaitanya; Larson, Jonas; Spiller, Timothy P.

2015-01-01

We investigate a possibility to generate nonclassical states in light-matter coupled noisy quantum systems, namely, the anisotropic Rabi and Dicke models. In these hybrid quantum systems, a competing influence of coherent internal dynamics and environment-induced dissipation drives the system into nonequilibrium steady states (NESSs). Explicitly, for the anisotropic Rabi model, the steady state is given by an incoherent mixture of two states of opposite parities, but as each parity state disp...
Scalable Quantum Information Transfer between Individual Nitrogen-Vacancy Centers by a Hybrid Quantum Interface

International Nuclear Information System (INIS)

Pei Pei; He-Fei Huang; Yan-Qing Guo; He-Shan Song

2016-01-01

We develop a design of a hybrid quantum interface for quantum information transfer (QIT), adopting a nanomechanical resonator as the intermedium, which is magnetically coupled with individual nitrogen-vacancy centers as the solid qubits, while capacitively coupled with a coplanar waveguide resonator as the quantum data bus. We describe the Hamiltonian of the model, and analytically demonstrate the QIT for both the resonant interaction and large detuning cases. The hybrid quantum interface allows for QIT between arbitrarily selected individual nitrogen-vacancy centers, and has advantages of the scalability and controllability. Our methods open an alternative perspective for implementing QIT, which is important during quantum storing or processing procedures in quantum computing. (paper)
Multilevel Quantum Mechanics Theories and Molecular Mechanics Calculations of the Cl- + CH3I Reaction in Water.

Science.gov (United States)

Liu, Peng; Li, Chen; Wang, Dunyou

2017-10-19

The Cl - + CH 3 I → CH 3 Cl + I - reaction in water was studied using combined multilevel quantum mechanism theories and molecular mechanics with an explicit water solvent model. The study shows a significant influence of aqueous solution on the structures of the stationary points along the reaction pathway. A detailed, atomic-level evolution of the reaction mechanism shows a concerted one-bond-broken and one-bond-formed mechanism, as well as a synchronized charge-transfer process. The potentials of mean force calculated with the CCSD(T) and DFT treatments of the solute produce a free activation barrier at 24.5 and 19.0 kcal/mol, respectively, which agrees with the experimental one at 22.0 kcal/mol. The solvent effects have also been quantitatively analyzed: in total, the solvent effects raise the activation energy by 20.2 kcal/mol, which shows a significant impact on this reaction in water.
Hybrid classical/quantum simulation for infrared spectroscopy of water

Science.gov (United States)

Maekawa, Yuki; Sasaoka, Kenji; Ube, Takuji; Ishiguro, Takashi; Yamamoto, Takahiro

2018-05-01

We have developed a hybrid classical/quantum simulation method to calculate the infrared (IR) spectrum of water. The proposed method achieves much higher accuracy than conventional classical molecular dynamics (MD) simulations at a much lower computational cost than ab initio MD simulations. The IR spectrum of water is obtained as an ensemble average of the eigenvalues of the dynamical matrix constructed by ab initio calculations, using the positions of oxygen atoms that constitute water molecules obtained from the classical MD simulation. The calculated IR spectrum is in excellent agreement with the experimental IR spectrum.
Dynamics in the quantum/classical limit based on selective use of the quantum potential

International Nuclear Information System (INIS)

Garashchuk, Sophya; Dell’Angelo, David; Rassolov, Vitaly A.

2014-01-01

A classical limit of quantum dynamics can be defined by compensation of the quantum potential in the time-dependent Schrödinger equation. The quantum potential is a non-local quantity, defined in the trajectory-based form of the Schrödinger equation, due to Madelung, de Broglie, and Bohm, which formally generates the quantum-mechanical features in dynamics. Selective inclusion of the quantum potential for the degrees of freedom deemed “quantum,” defines a hybrid quantum/classical dynamics, appropriate for molecular systems comprised of light and heavy nuclei. The wavefunction is associated with all of the nuclei, and the Ehrenfest, or mean-field, averaging of the force acting on the classical degrees of freedom, typical of the mixed quantum/classical methods, is avoided. The hybrid approach is used to examine evolution of light/heavy systems in the harmonic and double-well potentials, using conventional grid-based and approximate quantum-trajectory time propagation. The approximate quantum force is defined on spatial domains, which removes unphysical coupling of the wavefunction fragments corresponding to distinct classical channels or configurations. The quantum potential, associated with the quantum particle, generates forces acting on both quantum and classical particles to describe the backreaction
Dynamics in the quantum/classical limit based on selective use of the quantum potential

Energy Technology Data Exchange (ETDEWEB)

Garashchuk, Sophya, E-mail: garashchuk@sc.edu; Dell’Angelo, David; Rassolov, Vitaly A. [Department of Chemistry and Biochemistry, University of South Carolina, Columbia, South Carolina 29208 (United States)

2014-12-21

A classical limit of quantum dynamics can be defined by compensation of the quantum potential in the time-dependent Schrödinger equation. The quantum potential is a non-local quantity, defined in the trajectory-based form of the Schrödinger equation, due to Madelung, de Broglie, and Bohm, which formally generates the quantum-mechanical features in dynamics. Selective inclusion of the quantum potential for the degrees of freedom deemed “quantum,” defines a hybrid quantum/classical dynamics, appropriate for molecular systems comprised of light and heavy nuclei. The wavefunction is associated with all of the nuclei, and the Ehrenfest, or mean-field, averaging of the force acting on the classical degrees of freedom, typical of the mixed quantum/classical methods, is avoided. The hybrid approach is used to examine evolution of light/heavy systems in the harmonic and double-well potentials, using conventional grid-based and approximate quantum-trajectory time propagation. The approximate quantum force is defined on spatial domains, which removes unphysical coupling of the wavefunction fragments corresponding to distinct classical channels or configurations. The quantum potential, associated with the quantum particle, generates forces acting on both quantum and classical particles to describe the backreaction.
Quantum mechanical tunneling in chemical physics

CERN Document Server

Nakamura, Hiroki

2016-01-01

Quantum mechanical tunneling plays important roles in a wide range of natural sciences, from nuclear and solid-state physics to proton transfer and chemical reactions in chemistry and biology. Responding to the need for further understanding of multidimensional tunneling, the authors have recently developed practical methods that can be applied to multidimensional systems. Quantum Mechanical Tunneling in Chemical Physics presents basic theories, as well as original ones developed by the authors. It also provides methodologies and numerical applications to real molecular systems. The book offers information so readers can understand the basic concepts and dynamics of multidimensional tunneling phenomena and use the described methods for various molecular spectroscopy and chemical dynamics problems. The text focuses on three tunneling phenomena: (1) energy splitting, or tunneling splitting, in symmetric double well potential, (2) decay of metastable state through tunneling, and (3) tunneling effects in chemical...
Extended quantum mechanics

International Nuclear Information System (INIS)

Pavel Bona

2000-01-01

The work can be considered as an essay on mathematical and conceptual structure of nonrelativistic quantum mechanics which is related here to some other (more general, but also to more special and 'approximative') theories. Quantum mechanics is here primarily reformulated in an equivalent form of a Poisson system on the phase space consisting of density matrices, where the 'observables', as well as 'symmetry generators' are represented by a specific type of real valued (densely defined) functions, namely the usual quantum expectations of corresponding selfjoint operators. It is shown in this paper that inclusion of additional ('nonlinear') symmetry generators (i. e. 'Hamiltonians') into this reformulation of (linear) quantum mechanics leads to a considerable extension of the theory: two kinds of quantum 'mixed states' should be distinguished, and operator - valued functions of density matrices should be used in the role of 'nonlinear observables'. A general framework for physical theories is obtained in this way: By different choices of the sets of 'nonlinear observables' we obtain, as special cases, e.g. classical mechanics on homogeneous spaces of kinematical symmetry groups, standard (linear) quantum mechanics, or nonlinear extensions of quantum mechanics; also various 'quasiclassical approximations' to quantum mechanics are all sub theories of the presented extension of quantum mechanics - a version of the extended quantum mechanics. A general interpretation scheme of extended quantum mechanics extending the usual statistical interpretation of quantum mechanics is also proposed. Eventually, extended quantum mechanics is shown to be (included into) a C * -algebraic (hence linear) quantum theory. Mathematical formulation of these theories is presented. The presentation includes an analysis of problems connected with differentiation on infinite-dimensional manifolds, as well as a solution of some problems connected with the work with only densely defined unbounded

Calculating solution redox free energies with ab initio quantum mechanical/molecular mechanical minimum free energy path method

International Nuclear Information System (INIS)

Zeng Xiancheng; Hu Hao; Hu Xiangqian; Yang Weitao

2009-01-01

A quantum mechanical/molecular mechanical minimum free energy path (QM/MM-MFEP) method was developed to calculate the redox free energies of large systems in solution with greatly enhanced efficiency for conformation sampling. The QM/MM-MFEP method describes the thermodynamics of a system on the potential of mean force surface of the solute degrees of freedom. The molecular dynamics (MD) sampling is only carried out with the QM subsystem fixed. It thus avoids 'on-the-fly' QM calculations and thus overcomes the high computational cost in the direct QM/MM MD sampling. In the applications to two metal complexes in aqueous solution, the new QM/MM-MFEP method yielded redox free energies in good agreement with those calculated from the direct QM/MM MD method. Two larger biologically important redox molecules, lumichrome and riboflavin, were further investigated to demonstrate the efficiency of the method. The enhanced efficiency and uncompromised accuracy are especially significant for biochemical systems. The QM/MM-MFEP method thus provides an efficient approach to free energy simulation of complex electron transfer reactions.
Modeling a calixarene-crown-6 and its alkali complexes by means of a hybrid quantum mechanical/molecular mechanical method

International Nuclear Information System (INIS)

Lamare, V.; Golebiowski, J.; Ruiz-Lopez, M.F.; Martins-Costa, M.; Millot, C.

2000-01-01

Calixarene-crown-6s in 1,3-alternate conformation are compounds currently investigated for their ability to selectively extract traces of cesium from acidic or strong salinity aqueous solutions. Studies based on molecular modeling were undertaken on these systems to understand their behavior regarding cesium and other alkali cations, in particular sodium. In this work, a recently developed molecular modeling approach was used to investigate calixarene BC6 and its alkali complexes. The whole calixarene ligand is treated by the semiempirical AM1 quantum method (QM) whereas the cation and solvent are treated by a conventional force field (MM). The total energy of the system is the sum of the QM and MM sub-system contributions plus the QM/MM interaction energy. The latter includes the electrostatic interaction between QM charges (nuclei + electrons) and MM sites, and the non-electrostatic QM/MM van der Weals term, usually expressed by a Lennard-Jones potential. In the QM/MM method, van der Waals interactions between the QM and MM sub-systems are described by empirical Lennard-Jones parameters which must be adapted to the hybrid potential considered. Parameters on oxygen atoms were optimized. For the cations, two sets of Parameters were tested: Aqvist empirical parameters, derived to represent cation/water interactions in classical dynamics (set 2), and a new set of parameters which we calculated from dispersion coefficients available in the literature (set 1). The latter gave better results for the interactions with the crown. In the sodium complex, the cation interacts with only four oxygen atoms of the crown, whereas in the complex with cesium, the interaction involves six oxygen atoms. Distortion of the BC6 is therefore less with sodium and favors the corresponding complex by 4 kcal/mol. The cation/BC6 van der Waals energy is very weak for the two complexes. Hence the interaction between the cation and BC6 is primarily electrostatic. The BC6 polarization energy due
Silicon based quantum dot hybrid qubits

Science.gov (United States)

Kim, Dohun

2015-03-01

The charge and spin degrees of freedom of an electron constitute natural bases for constructing quantum two level systems, or qubits, in semiconductor quantum dots. The quantum dot charge qubit offers a simple architecture and high-speed operation, but generally suffers from fast dephasing due to strong coupling of the environment to the electron's charge. On the other hand, quantum dot spin qubits have demonstrated long coherence times, but their manipulation is often slower than desired for important future applications. This talk will present experimental progress of a `hybrid' qubit, formed by three electrons in a Si/SiGe double quantum dot, which combines desirable characteristics (speed and coherence) in the past found separately in qubits based on either charge or spin degrees of freedom. Using resonant microwaves, we first discuss qubit operations near the `sweet spot' for charge qubit operation. Along with fast (>GHz) manipulation rates for any rotation axis on the Bloch sphere, we implement two independent tomographic characterization schemes in the charge qubit regime: traditional quantum process tomography (QPT) and gate set tomography (GST). We also present resonant qubit operations of the hybrid qubit performed on the same device, DC pulsed gate operations of which were recently demonstrated. We demonstrate three-axis control and the implementation of dynamic decoupling pulse sequences. Performing QPT on the hybrid qubit, we show that AC gating yields π rotation process fidelities higher than 93% for X-axis and 96% for Z-axis rotations, which demonstrates efficient quantum control of semiconductor qubits using resonant microwaves. We discuss a path forward for achieving fidelities better than the threshold for quantum error correction using surface codes. This work was supported in part by ARO (W911NF-12-0607), NSF (PHY-1104660), DOE (DE-FG02-03ER46028), and by the Laboratory Directed Research and Development program at Sandia National Laboratories
Combined quantum-mechanics/molecular-mechanics dynamics simulation of A-DNA double strands irradiated by ultra-low-energy carbon ions

Energy Technology Data Exchange (ETDEWEB)

Ngaojampa, C.; Nimmanpipug, P. [Computer Simulation and Modeling Laboratory (CSML), Department of Chemistry and Center for Innovation Chemistry, Faculty of Science, Chiang Mai University, Chiang Mai 50200 (Thailand); Yu, L.D., E-mail: yuld@fnrf.science.cmu.ac.t [Plasma and Beam Physics Research Facility, Department of Physics and Materials Science, Faculty of Science, Chiang Mai University, Chiang Mai 50200 (Thailand); Thailand Center of Excellence in Physics, Commission on Higher Education, 328 Si Ayutthaya Road, Bangkok 10400 (Thailand); Anuntalabhochai, S. [Molecular Biology Laboratory, Department of Biology, Faculty of Science, Chiang Mai University, Chiang Mai 50200 (Thailand); Lee, V.S., E-mail: vannajan@gmail.co [Computer Simulation and Modeling Laboratory (CSML), Department of Chemistry and Center for Innovation Chemistry, Faculty of Science, Chiang Mai University, Chiang Mai 50200 (Thailand); Thailand Center of Excellence in Physics, Commission on Higher Education, 328 Si Ayutthaya Road, Bangkok 10400 (Thailand)

2011-02-15

In order to promote understanding of the fundamentals of ultra-low-energy ion interaction with DNA, molecular dynamics simulations using combined quantum-mechanics/molecular-mechanics of poly-AT and poly-GC A-DNA double strands irradiated by <200 eV carbon ions were performed to investigate the molecular implications of mutation bias. The simulations were focused on the responses of the DNA backbones and nitrogenous bases to irradiation. Analyses of the root mean square displacements of the backbones and non-hydrogen atoms of base rings of the simulated DNA structure after irradiation revealed a potential preference of DNA double strand separation, dependent on the irradiating energy. The results show that for the backbones, the large difference in the displacement between poly-GC and poly-AT in the initial time period could be the reason for the backbone breakage; for the nitrogenous base pairs, A-T is 30% more sensitive or vulnerable to ion irradiation than G-C, demonstrating a preferential, instead of random, effect of irradiation-induced mutation.
Combined quantum-mechanics/molecular-mechanics dynamics simulation of A-DNA double strands irradiated by ultra-low-energy carbon ions

International Nuclear Information System (INIS)

Ngaojampa, C.; Nimmanpipug, P.; Yu, L.D.; Anuntalabhochai, S.; Lee, V.S.

2011-01-01

In order to promote understanding of the fundamentals of ultra-low-energy ion interaction with DNA, molecular dynamics simulations using combined quantum-mechanics/molecular-mechanics of poly-AT and poly-GC A-DNA double strands irradiated by <200 eV carbon ions were performed to investigate the molecular implications of mutation bias. The simulations were focused on the responses of the DNA backbones and nitrogenous bases to irradiation. Analyses of the root mean square displacements of the backbones and non-hydrogen atoms of base rings of the simulated DNA structure after irradiation revealed a potential preference of DNA double strand separation, dependent on the irradiating energy. The results show that for the backbones, the large difference in the displacement between poly-GC and poly-AT in the initial time period could be the reason for the backbone breakage; for the nitrogenous base pairs, A-T is 30% more sensitive or vulnerable to ion irradiation than G-C, demonstrating a preferential, instead of random, effect of irradiation-induced mutation.
Combined spectroscopic, molecular docking and quantum mechanics study of β-casein and p-coumaric acid interactions following thermal treatment.

Science.gov (United States)

Kaur, Jasmeet; Katopo, Lita; Hung, Andrew; Ashton, John; Kasapis, Stefan

2018-06-30

The molecular nature of interactions between β-casein and p-coumaric acid was studied following exposure of their solutions to ultra-high temperature (UHT at 145 °C). Interactions were characterised by employing multi-spectroscopic methods, molecular docking and quantum mechanics calculations. FTIR demonstrates that the ligand lies in the vicinity of the protein, hence inverting the absorbance spectrum of the complex. This outcome changes the conformational characteristics of the protein leading to a flexible and open structure that accommodates the phenolic microconstituent. Results are supported by UV-vis, CD and fluorescence quenching showing considerable shifts in spectra with complexation. Molecular docking indicates that there is at least a hydrogen bond between p-coumaric acid and the peptide backbone of isoleucine (Ile27). Quantum mechanics calculations further argue that changes in experimental observations are also due to a covalent interaction in the protein-phenolic adduct, which according to the best predicted binding pose involves the side chain of lysine 47. Copyright © 2018. Published by Elsevier Ltd.
The Picture Book of Quantum Mechanics

CERN Document Server

Brandt, Siegmund

2012-01-01

The aim of this book is to explain the basic concepts and phenomena of quantum mechanics by means of visualization. Computer-generated illustrations in color are used extensively throughout the text, helping to establish the relation between quantum mechanics—wave functions, interference, atomic structure, and so forth—and classical physics—point mechanics, statistical mechanics, and wave optics. Even more important, by studying the pictures in parallel with the text, readers develop an intuition for such notoriously abstract phenomena as • the tunnel effect • excitation and decay of metastable states • wave-packet motion within a well • systems of distinguishable and indistinguishable particles • free wave packets and scattering in 3 dimensions • angular-momentum decomposition • stationary bound states in various 3-dimensional potentials • hybrid states • Kepler motion of wave packets in the Coulomb field • spin and magnetic resonance Illustrations from experiments in a variety of f...
Quantum Mechanical Calculations of Monoxides of Silicon Carbide Molecules

National Research Council Canada - National Science Library

Roberts, John

2003-01-01

.... Recent theoretical work has used small quantum mechanical systems embedded in larger molecular mechanics structures to attempt to better understand SiC surfaces and bulk materials and their oxidation...
Quantum mechanical simulation methods for studying biological systems

International Nuclear Information System (INIS)

Bicout, D.; Field, M.

1996-01-01

Most known biological mechanisms can be explained using fundamental laws of physics and chemistry and a full understanding of biological processes requires a multidisciplinary approach in which all the tools of biology, chemistry and physics are employed. An area of research becoming increasingly important is the theoretical study of biological macromolecules where numerical experimentation plays a double role of establishing a link between theoretical models and predictions and allowing a quantitative comparison between experiments and models. This workshop brought researchers working on different aspects of the development and application of quantum mechanical simulation together, assessed the state-of-the-art in the field and highlighted directions for future research. Fourteen lectures (theoretical courses and specialized seminars) deal with following themes: 1) quantum mechanical calculations of large systems, 2) ab initio molecular dynamics where the calculation of the wavefunction and hence the energy and forces on the atoms for a system at a single nuclear configuration are combined with classical molecular dynamics algorithms in order to perform simulations which use a quantum mechanical potential energy surface, 3) quantum dynamical simulations, electron and proton transfer processes in proteins and in solutions and finally, 4) free seminars that helped to enlarge the scope of the workshop. (N.T.)
Applications of quantum mechanical techniques to areas outside of quantum mechanics

CERN Document Server

Khrennikov, Andrei

2018-01-01

This book deals with applications of quantum mechanical techniques to areas outside of quantum mechanics, so-called quantum-like modeling. Research in this area has grown over the last 15 years. But even already more than 50 years ago, the interaction between Physics Nobelist Pauli and the psychologist Carl Jung in the 1950's on seeking to find analogous uses of the complementarity principle from quantum mechanics in psychology needs noting. This book does NOT want to advance that society is quantum mechanical! The macroscopic world is manifestly not quantum mechanical. But this rules not out that one can use concepts and the mathematical apparatus from quantum physics in a macroscopic environment. A mainstay ingredient of quantum mechanics, is 'quantum probability' and this tool has been proven to be useful in the mathematical modelling of decision making. In the most basic experiment of quantum physics, the double slit experiment, it is known (from the works of A. Khrennikov) that the law of total probabi...
Next Generation Extended Lagrangian Quantum-based Molecular Dynamics

Science.gov (United States)

Negre, Christian

2017-06-01

A new framework for extended Lagrangian first-principles molecular dynamics simulations is presented, which overcomes shortcomings of regular, direct Born-Oppenheimer molecular dynamics, while maintaining important advantages of the unified extended Lagrangian formulation of density functional theory pioneered by Car and Parrinello three decades ago. The new framework allows, for the first time, energy conserving, linear-scaling Born-Oppenheimer molecular dynamics simulations, which is necessary to study larger and more realistic systems over longer simulation times than previously possible. Expensive, self-consinstent-field optimizations are avoided and normal integration time steps of regular, direct Born-Oppenheimer molecular dynamics can be used. Linear scaling electronic structure theory is presented using a graph-based approach that is ideal for parallel calculations on hybrid computer platforms. For the first time, quantum based Born-Oppenheimer molecular dynamics simulation is becoming a practically feasible approach in simulations of +100,000 atoms-representing a competitive alternative to classical polarizable force field methods. In collaboration with: Anders Niklasson, Los Alamos National Laboratory.
Introductory quantum mechanics for applied nanotechnology

CERN Document Server

Kim, Dae Mann

2015-01-01

This introductory textbook covers fundamental quantum mechanics from an application perspective, considering optoelectronic devices, biological sensors and molecular imagers as well as solar cells and field effect transistors. The book provides a brief review of classical and statistical mechanics and electromagnetism, and then turns to the quantum treatment of atoms, molecules, and chemical bonds. Aiming at senior undergraduate and graduate students in nanotechnology related areas like physics, materials science, and engineering, the book could be used at schools that offer interdisciplinary but focused training for future workers in the semiconductor industry and for the increasing number of related nanotechnology firms, and even practicing people could use it when they need to learn related concepts. The author is Professor Dae Mann Kim from the Korea Institute for Advanced Study who has been teaching Quantum Mechanics to engineering, material science and physics students for over 25 years in USA and Asia.
Quantum mechanical simulations of polymers for molecular electronics and photonics

International Nuclear Information System (INIS)

Dupuis, M.; Villar, H.O.; Clementi, E.

1987-01-01

Ab initio quantum mechanical studies can play an important role in obtaining a detailed understanding of the electronic structure of existing materials, and in predicting the properties of new ones. In this article the authors give a general outline of their research activity in two areas dealing with new materials, specifically, conducting polymers and polymers with non-linear optical properties. The authors present the strategy followed for the study of these molecular systems, and an overview of their findings concerning the structure of the prototypical conducting polymer, i.e. pure and doped polyacetylene (PA). They focused attention on vibrational spectra and infrared and Raman intensities. The results of self-consistent-field (SCF) calculations on charged soliton-like molecules are consistent with experimental observation. In particular, they show that the theoretically established accidental mutual exclusion of infrared and Raman bands invalidates the requirement formulated on the basis of the interpretation of experimental data, that defects in PA must have local C/sub 2h/ symmetry. These conclusions are derived from extensive calculations for which supercomputer performance was imperative and carried out on the parallel supercomputer assembled at IBM-Kingston as a loosely coupled array of processors (LCAP). The authors briefly describe this computer system which has proven to be ideally suited to the methods of ab initio quantum chemistry
Insights into the Reaction Mechanism of Aromatic Ring Cleavage by Homogentisate Dioxygenase: A Quantum Mechanical/Molecular Mechanical Study.

Science.gov (United States)

Qi, Yue; Lu, Jiarui; Lai, Wenzhen

2016-05-26

To elucidate the reaction mechanism of the ring cleavage of homogentisate by homogentisate dioxygenase, quantum mechanical/molecular mechanical (QM/MM) calculations were carried out by using two systems in different protonation states of the substrate C2 hydroxyl group. When the substrate C2 hydroxyl group is ionized (the ionized pathway), the superoxo attack on the substrate is the rate-limiting step in the catalytic cycle, with a barrier of 15.9 kcal/mol. Glu396 was found to play an important role in stabilizing the bridge species and its O-O cleavage product by donating a proton via a hydrogen-bonded water molecule. When the substrate C2 hydroxyl group is not ionized (the nonionized pathway), the O-O bond cleavage of the bridge species is the rate-limiting step, with a barrier of 15.3 kcal/mol. The QM/MM-optimized geometries for the dioxygen and alkylperoxo complexes using the nonionized model (for the C2 hydroxyl group) are in agreement with the experimental crystal structures, suggesting that the C2 hydroxyl group is more likely to be nonionized.
A Hybrid Chaotic Quantum Evolutionary Algorithm

DEFF Research Database (Denmark)

Cai, Y.; Zhang, M.; Cai, H.

2010-01-01

A hybrid chaotic quantum evolutionary algorithm is proposed to reduce amount of computation, speed up convergence and restrain premature phenomena of quantum evolutionary algorithm. The proposed algorithm adopts the chaotic initialization method to generate initial population which will form a pe...... tests. The presented algorithm is applied to urban traffic signal timing optimization and the effect is satisfied....
Engineering quantum mechanics

CERN Document Server

Ahn, Doyeol

2011-01-01

A clear introduction to quantum mechanics concepts Quantum mechanics has become an essential tool for modern engineering, particularly due to the recent developments in quantum computing as well as the rapid progress in optoelectronic devices. Engineering Quantum Mechanics explains the fundamentals of this exciting field, providing broad coverage of both traditional areas such as semiconductor and laser physics as well as relatively new yet fast-growing areas such as quantum computation and quantum information technology. The book begins with basic quantum mechanics, reviewing measurements and probability, Dirac formulation, the uncertainty principle, harmonic oscillator, angular momentum eigenstates, and perturbation theory. Then, quantum statistical mechanics is explored, from second quantization and density operators to coherent and squeezed states, coherent interactions between atoms and fields, and the Jaynes-Cummings model. From there, the book moves into elementary and modern applications, discussing s...
Quantum mechanical determination of atomic polarizabilities of ionic liquids.

Science.gov (United States)

Heid, Esther; Szabadi, András; Schröder, Christian

2018-04-25

The distribution of a molecule's polarizability to individual atomic sites is inevitable to develop accurate polarizable force fields. We present the direct quantum mechanical calculation of atomic polarizabilities of 27 common ionic liquids. The method is superior to previously published distribution routines based on large databases of the molecular polarizability, and enables the correct description of any ionic liquid and its peculiarities within the quantum mechanical framework.
First-Principles Quantum Dynamics of Singlet Fission: Coherent versus Thermally Activated Mechanisms Governed by Molecular π Stacking

Science.gov (United States)

Tamura, Hiroyuki; Huix-Rotllant, Miquel; Burghardt, Irene; Olivier, Yoann; Beljonne, David

2015-09-01

Singlet excitons in π -stacked molecular crystals can split into two triplet excitons in a process called singlet fission that opens a route to carrier multiplication in photovoltaics. To resolve controversies about the mechanism of singlet fission, we have developed a first principles nonadiabatic quantum dynamical model that reveals the critical role of molecular stacking symmetry and provides a unified picture of coherent versus thermally activated singlet fission mechanisms in different acenes. The slip-stacked equilibrium packing structure of pentacene derivatives is found to enhance ultrafast singlet fission mediated by a coherent superexchange mechanism via higher-lying charge transfer states. By contrast, the electronic couplings for singlet fission strictly vanish at the C2 h symmetric equilibrium π stacking of rubrene. In this case, singlet fission is driven by excitations of symmetry-breaking intermolecular vibrations, rationalizing the experimentally observed temperature dependence. Design rules for optimal singlet fission materials therefore need to account for the interplay of molecular π -stacking symmetry and phonon-induced coherent or thermally activated mechanisms.
Quantum mechanics

CERN Document Server

Rae, Alastair I M

2016-01-01

A Thorough Update of One of the Most Highly Regarded Textbooks on Quantum Mechanics Continuing to offer an exceptionally clear, up-to-date treatment of the subject, Quantum Mechanics, Sixth Edition explains the concepts of quantum mechanics for undergraduate students in physics and related disciplines and provides the foundation necessary for other specialized courses. This sixth edition builds on its highly praised predecessors to make the text even more accessible to a wider audience. It is now divided into five parts that separately cover broad topics suitable for any general course on quantum mechanics. New to the Sixth Edition * Three chapters that review prerequisite physics and mathematics, laying out the notation, formalism, and physical basis necessary for the rest of the book * Short descriptions of numerous applications relevant to the physics discussed, giving students a brief look at what quantum mechanics has made possible industrially and scientifically * Additional end-of-chapter problems with...
Quantum mechanics symmetries

CERN Document Server

Greiner, Walter

1989-01-01

"Quantum Dynamics" is a major survey of quantum theory based on Walter Greiner's long-running and highly successful courses at the University of Frankfurt. The key to understanding in quantum theory is to reinforce lecture attendance and textual study by working through plenty of representative and detailed examples. Firm belief in this principle led Greiner to develop his unique course and to transform it into a remarkable and comprehensive text. The text features a large number of examples and exercises involving many of the most advanced topics in quantum theory. These examples give practical and precise demonstrations of how to use the often subtle mathematics behind quantum theory. The text is divided into five volumes: Quantum Mechanics I - An Introduction, Quantum Mechanics II - Symmetries, Relativistic Quantum Mechanics, Quantum Electrodynamics, Gauge Theory of Weak Interactions. These five volumes take the reader from the fundamental postulates of quantum mechanics up to the latest research in partic...

Adaptive hybrid optimal quantum control for imprecisely characterized systems.

Science.gov (United States)

Egger, D J; Wilhelm, F K

2014-06-20

Optimal quantum control theory carries a huge promise for quantum technology. Its experimental application, however, is often hindered by imprecise knowledge of the input variables, the quantum system's parameters. We show how to overcome this by adaptive hybrid optimal control, using a protocol named Ad-HOC. This protocol combines open- and closed-loop optimal control by first performing a gradient search towards a near-optimal control pulse and then an experimental fidelity estimation with a gradient-free method. For typical settings in solid-state quantum information processing, adaptive hybrid optimal control enhances gate fidelities by an order of magnitude, making optimal control theory applicable and useful.
Hybrid spin-nanomechanics with single spins in diamond mechanical oscillators

OpenAIRE

Barfuss, Arne

2017-01-01

Hybrid spin-oscillator systems, formed by single spins coupled to mechanical oscillators, have attracted ever-increasing attention over the past few years, triggered largely by the prospect of employing such devices as high-performance nanoscale sensors or transducers in multi-qubit networks. Provided the spin-oscillator coupling is strong and robust, such systems can even serve as test-beds for studying macroscopic objects in the quantum regime. In this thesis we present a novel hybrid sp...
Parametrization of Combined Quantum Mechanical and Molecular Mechanical Methods: Bond-Tuned Link Atoms

Directory of Open Access Journals (Sweden)

Xin-Ping Wu

2018-05-01

Full Text Available Combined quantum mechanical and molecular mechanical (QM/MM methods are the most powerful available methods for high-level treatments of subsystems of very large systems. The treatment of the QM−MM boundary strongly affects the accuracy of QM/MM calculations. For QM/MM calculations having covalent bonds cut by the QM−MM boundary, it has been proposed previously to use a scheme with system-specific tuned fluorine link atoms. Here, we propose a broadly parametrized scheme where the parameters of the tuned F link atoms depend only on the type of bond being cut. In the proposed new scheme, the F link atom is tuned for systems with a certain type of cut bond at the QM−MM boundary instead of for a specific target system, and the resulting link atoms are call bond-tuned link atoms. In principle, the bond-tuned link atoms can be as convenient as the popular H link atoms, and they are especially well adapted for high-throughput and accurate QM/MM calculations. Here, we present the parameters for several kinds of cut bonds along with a set of validation calculations that confirm that the proposed bond-tuned link-atom scheme can be as accurate as the system-specific tuned F link-atom scheme.
Parametrization of Combined Quantum Mechanical and Molecular Mechanical Methods: Bond-Tuned Link Atoms.

Science.gov (United States)

Wu, Xin-Ping; Gagliardi, Laura; Truhlar, Donald G

2018-05-30

Combined quantum mechanical and molecular mechanical (QM/MM) methods are the most powerful available methods for high-level treatments of subsystems of very large systems. The treatment of the QM-MM boundary strongly affects the accuracy of QM/MM calculations. For QM/MM calculations having covalent bonds cut by the QM-MM boundary, it has been proposed previously to use a scheme with system-specific tuned fluorine link atoms. Here, we propose a broadly parametrized scheme where the parameters of the tuned F link atoms depend only on the type of bond being cut. In the proposed new scheme, the F link atom is tuned for systems with a certain type of cut bond at the QM-MM boundary instead of for a specific target system, and the resulting link atoms are call bond-tuned link atoms. In principle, the bond-tuned link atoms can be as convenient as the popular H link atoms, and they are especially well adapted for high-throughput and accurate QM/MM calculations. Here, we present the parameters for several kinds of cut bonds along with a set of validation calculations that confirm that the proposed bond-tuned link-atom scheme can be as accurate as the system-specific tuned F link-atom scheme.
Towards the experimental realization of hybrid quantum systems

International Nuclear Information System (INIS)

Koller, C.

2012-01-01

One of the main interests of quantum physics in this new millennium is the exploitation of quantum mechanical principles in technical applications. One approach here is to use entanglement and superpositions of states to realize powerful algorithms capable of solving challenging computational tasks on a much faster time scale than a classical computer ever could. To find the quantum analogue of a classical bit one needs a quantum mechanical two level system that can be used to store and process quantum information. Most of the current approaches to find such a 'qubit' have the intention to find a single system that is able to fulfill all desirable tasks. But actually most quantum systems are only favorable for very specific tasks (e.g storage, processing, data exchange,..), similar as it is in classical computing. For some qubits the main disadvantages is that their quantum state is very fragile. Those systems loose their 'quantum information' (that is the possibility to store superpositions of their states coherently) easily. They 'decohere' on a timescale that is much shorter then any more involving algorithm. Other systems can keep those superposition states for quite a while, but are so difficult to address that the number of operations that can be made is very limited. The task of a so called hybrid quantum system is now to combine the strengths of these different systems, using e.g. one for manipulation and an other system for storage. Similar to a processor/memory architecture in conventional computers these systems could use a kind of bus system to couple between them. The main task of this thesis was to make steps towards the realization of such a system using two different combinations of quantum systems. Both are planned to use superconducting qubits (transmons) as processor qubit and either atoms (ultra cold rubidium 87 ensembles) or solid state spin systems (Nitrogen Vacancies in diamonds - NV centers) as memory. (author)
Quantum mechanical tunneling in the automerization of cyclobutadiene

Science.gov (United States)

Schoonmaker, R.; Lancaster, T.; Clark, S. J.

2018-03-01

Cyclobutadiene has a four-membered carbon ring with two double bonds, but this highly strained molecular configuration is almost square and, via a coordinated motion, the nuclei quantum mechanically tunnels through the high-energy square state to a configuration equivalent to the initial configuration under a 90° rotation. This results in a square ground state, comprising a superposition of two molecular configurations, that is driven by quantum tunneling. Using a quantum mechanical model, and an effective nuclear potential from density functional theory, we calculate the vibrational energy spectrum and the accompanying wavefunctions. We use the wavefunctions to identify the motions of the molecule and detail how different motions can enhance or suppress the tunneling rate. This is relevant for kinematics of tunneling-driven reactions, and we discuss these implications. We are also able to provide a qualitative account of how the molecule will respond to an external perturbation and how this may enhance or suppress infra-red-active vibrational transitions.
Quantum mechanical tunneling in the automerization of cyclobutadiene.

Science.gov (United States)

Schoonmaker, R; Lancaster, T; Clark, S J

2018-03-14

Cyclobutadiene has a four-membered carbon ring with two double bonds, but this highly strained molecular configuration is almost square and, via a coordinated motion, the nuclei quantum mechanically tunnels through the high-energy square state to a configuration equivalent to the initial configuration under a 90° rotation. This results in a square ground state, comprising a superposition of two molecular configurations, that is driven by quantum tunneling. Using a quantum mechanical model, and an effective nuclear potential from density functional theory, we calculate the vibrational energy spectrum and the accompanying wavefunctions. We use the wavefunctions to identify the motions of the molecule and detail how different motions can enhance or suppress the tunneling rate. This is relevant for kinematics of tunneling-driven reactions, and we discuss these implications. We are also able to provide a qualitative account of how the molecule will respond to an external perturbation and how this may enhance or suppress infra-red-active vibrational transitions.
Molecular Theory of the Living Cell Concepts, Molecular Mechanisms, and Biomedical Applications

CERN Document Server

Ji, Sungchul

2012-01-01

This book presents a comprehensive molecular theory of the living cell based on over thirty concepts, principles and laws imported from thermodynamics, statistical mechanics, quantum mechanics, chemical kinetics, informatics, computer science, linguistics, semiotics, and philosophy. The author formulates physically, chemically and enzymologically realistic molecular mechanisms to account for the basic living processes such as ligand-receptor interactions, protein folding, single-molecule enzymic catalysis, force-generating mechanisms in molecular motors, signal transduction, regulation of the genome-wide RNA metabolism, morphogenesis, the micro-macro coupling in coordination dynamics, the origin of life, and the mechanisms of biological evolution itself. Possible solutions to basic and practical problems facing contemporary biology and biomedical sciences have been suggested, including pharmacotheragnostics and personalized medicine.
Quantum and semiclassical spin networks: from atomic and molecular physics to quantum computing and gravity

Science.gov (United States)

Aquilanti, Vincenzo; Bitencourt, Ana Carla P.; Ferreira, Cristiane da S.; Marzuoli, Annalisa; Ragni, Mirco

2008-11-01

The mathematical apparatus of quantum-mechanical angular momentum (re)coupling, developed originally to describe spectroscopic phenomena in atomic, molecular, optical and nuclear physics, is embedded in modern algebraic settings which emphasize the underlying combinatorial aspects. SU(2) recoupling theory, involving Wigner's 3nj symbols, as well as the related problems of their calculations, general properties, asymptotic limits for large entries, nowadays plays a prominent role also in quantum gravity and quantum computing applications. We refer to the ingredients of this theory—and of its extension to other Lie and quantum groups—by using the collective term of 'spin networks'. Recent progress is recorded about the already established connections with the mathematical theory of discrete orthogonal polynomials (the so-called Askey scheme), providing powerful tools based on asymptotic expansions, which correspond on the physical side to various levels of semi-classical limits. These results are useful not only in theoretical molecular physics but also in motivating algorithms for the computationally demanding problems of molecular dynamics and chemical reaction theory, where large angular momenta are typically involved. As for quantum chemistry, applications of these techniques include selection and classification of complete orthogonal basis sets in atomic and molecular problems, either in configuration space (Sturmian orbitals) or in momentum space. In this paper, we list and discuss some aspects of these developments—such as for instance the hyperquantization algorithm—as well as a few applications to quantum gravity and topology, thus providing evidence of a unifying background structure.
Wannier-Frenkel hybrid exciton in organic-semiconductor quantum dot heterostructures

International Nuclear Information System (INIS)

Birman, Joseph L.; Huong, Nguyen Que

2007-01-01

The formation of a hybridization state of Wannier Mott exciton and Frenkel exciton in different hetero-structure configurations involving quantum dots is investigated. The hybrid excitons exist at the interfaces of the semiconductors quantum dots and the organic medium, having unique properties and a large optical non-linearity. The coupling at resonance is very strong and tunable by changing the parameters of the systems (dot radius, dot-dot distance, generation of the organic dendrites and the materials of the system etc...). Different semiconductor quantum dot-organic material combination systems have been considered such as a semiconductor quantum dot lattice embedded in an organic host, a semiconductor quantum dot at the center of an organic dendrite, a semiconductor quantum dot coated by an organic shell
Long-distance quantum communication. Decoherence-avoiding mechanisms

International Nuclear Information System (INIS)

Kolb Bernardes, Nadja

2012-01-01

Entanglement is the essence of most quantum information processes. For instance, it is used as a resource for quantum teleportation or perfectly secure classical communication. Unfortunately, inevitable noise in the quantum channel will typically affect the distribution of entanglement. Owing to fundamental principles, common procedures used in classical communication, such as amplification, cannot be applied. Therefore, the fidelity and rate of transmission will be limited by the length of the channel. Quantum repeaters were proposed to avoid the exponential decay with the distance and to permit long-distance quantum communication. Long-distance quantum communication constitutes the framework for the results presented in this thesis. The main question addressed in this thesis is how the performance of quantum repeaters are affected by various sources of decoherence. Moreover, what can be done against decoherence to improve the performance of the repeater. We are especially interested in the so-called hybrid quantum repeater; however, many of the results presented here are sufficiently general and may be applied to other systems as well. First, we present a detailed entanglement generation rate analysis for the quantum repeater. In contrast to what is commonly found in the literature, our analysis is general and analytical. Moreover, various sources of errors are considered, such as imperfect local two-qubit operations and imperfect memories, making it possible to determine the requirements for memory decoherence times. More specifically, we apply our formulae in the context of a hybrid quantum repeater and we show that in a possible experimental scenario, our hybrid system can create near-maximally entangled pairs over a distance of 1280 km at rates of the order of 100 Hz. Furthermore, aiming to protect the system against different types of errors, we analyze the hybrid quantum repeater when supplemented by quantum error correction. We propose a scheme for
Long-distance quantum communication. Decoherence-avoiding mechanisms

Energy Technology Data Exchange (ETDEWEB)

Kolb Bernardes, Nadja

2012-12-17

Entanglement is the essence of most quantum information processes. For instance, it is used as a resource for quantum teleportation or perfectly secure classical communication. Unfortunately, inevitable noise in the quantum channel will typically affect the distribution of entanglement. Owing to fundamental principles, common procedures used in classical communication, such as amplification, cannot be applied. Therefore, the fidelity and rate of transmission will be limited by the length of the channel. Quantum repeaters were proposed to avoid the exponential decay with the distance and to permit long-distance quantum communication. Long-distance quantum communication constitutes the framework for the results presented in this thesis. The main question addressed in this thesis is how the performance of quantum repeaters are affected by various sources of decoherence. Moreover, what can be done against decoherence to improve the performance of the repeater. We are especially interested in the so-called hybrid quantum repeater; however, many of the results presented here are sufficiently general and may be applied to other systems as well. First, we present a detailed entanglement generation rate analysis for the quantum repeater. In contrast to what is commonly found in the literature, our analysis is general and analytical. Moreover, various sources of errors are considered, such as imperfect local two-qubit operations and imperfect memories, making it possible to determine the requirements for memory decoherence times. More specifically, we apply our formulae in the context of a hybrid quantum repeater and we show that in a possible experimental scenario, our hybrid system can create near-maximally entangled pairs over a distance of 1280 km at rates of the order of 100 Hz. Furthermore, aiming to protect the system against different types of errors, we analyze the hybrid quantum repeater when supplemented by quantum error correction. We propose a scheme for
Quantumness beyond quantum mechanics

International Nuclear Information System (INIS)

Sanz, Ángel S

2012-01-01

Bohmian mechanics allows us to understand quantum systems in the light of other quantum traits than the well-known ones (coherence, diffraction, interference, tunnelling, discreteness, entanglement, etc.). Here the discussion focusses precisely on two of these interesting aspects, which arise when quantum mechanics is thought within this theoretical framework: the non-crossing property, which allows for distinguishability without erasing interference patterns, and the possibility to define quantum probability tubes, along which the probability remains constant all the way. Furthermore, taking into account this hydrodynamic-like description as a link, it is also shown how this knowledge (concepts and ideas) can be straightforwardly transferred to other fields of physics (for example, the transmission of light along waveguides).
Quantum opto-mechanics with micromirrors : combining nano-mechanics with quantum optics

International Nuclear Information System (INIS)

Groeblacher, S.

2010-01-01

This work describes more than four years of research on the effects of the radiation-pressure force of light on macroscopic mechanical structures. The basic system studied here is a mechanical oscillator that is highly reflective and part of an optical resonator. It interacts with the optical cavity mode via the radiation-pressure force. Both the dynamics of the mechanical oscillation and the properties of the light field are modified through this interaction. In our experiments we use quantum optical tools (such as homodyning and down-conversion) with the goal of ultimately showing quantum behavior of the mechanical center of mass motion. In this thesis we present several experiments that pave the way towards this goal and when combined should allow the demonstration of the envisioned quantum phenomena, including entanglement, teleportation and Schroeodinger cat states. The study of quantum behavior of truly macroscopic systems is a long outstanding goal, which will help to answer some of the most fundamental questions in quantum physics today: Why is the world around us classical and not quantum? Is there a size- or mass-limit to systems for them to behave according to quantum mechanics? Is quantum theory complete or do we have to extend it to include mechanisms such as decoherence? Can we use the quantum nature of macroscopic objects to, for example, improve the measurement precision of classical apparatuses? The experiments discussed in this thesis include the very first passive radiation-pressure cooling of a mechanical oscillator in a cryogenic optical resonator, as well as the experimental demonstration of radiation-pressure cooling close to the mechanical quantum ground state. Cooling of the mechanical motion is an important pre-condition for observing quantum effects of the mechanical oscillator. In another experiment, we have demonstrated that we are able to enter the strong-coupling regime of the optomechanical system a regime where coherent energy
Quantum mechanics

International Nuclear Information System (INIS)

Rae, A.I.M.

1981-01-01

This book, based on a thirty lecture course given to students at the beginning of their second year, covers the quantum mechanics required by physics undergraduates. Early chapters deal with wave mechanics, including a discussion of the energy states of the hydrogen atom. These are followed by a more formal development of the theory, leading to a discussion of some advanced applications and an introduction to the conceptual problems associated with quantum measurement theory. Emphasis is placed on the fundamentals of quantum mechanics. Problems are included at the end of each chapter. (U.K.)
Quantum mechanics

CERN Document Server

Powell, John L

2015-01-01

Suitable for advanced undergraduates, this thorough text focuses on the role of symmetry operations and the essentially algebraic structure of quantum-mechanical theory. Based on courses in quantum mechanics taught by the authors, the treatment provides numerous problems that require applications of theory and serve to supplement the textual material.Starting with a historical introduction to the origins of quantum theory, the book advances to discussions of the foundations of wave mechanics, wave packets and the uncertainty principle, and an examination of the Schrödinger equation that includ
Protein Structure Validation and Refinement Using Chemical Shifts Derived from Quantum Mechanics

DEFF Research Database (Denmark)

Bratholm, Lars Andersen

to within 3 A. Furthermore, a fast quantum mechanics based chemical shift predictor was developed together with methodology for using chemical shifts in structure simulations. The developed predictor was used for renement of several protein structures and for reducing the computational cost of quantum...... mechanics / molecular mechanics (QM/MM) computations of chemical shieldings. Several improvements to the predictor is ongoing, where among other things, kernel based machine learning techniques have successfully been used to improve the quantum mechanical level of theory used in the predictions....
Emergent mechanics, quantum and un-quantum

Science.gov (United States)

Ralston, John P.

2013-10-01

There is great interest in quantum mechanics as an "emergent" phenomenon. The program holds that nonobvious patterns and laws can emerge from complicated physical systems operating by more fundamental rules. We find a new approach where quantum mechanics itself should be viewed as an information management tool not derived from physics nor depending on physics. The main accomplishment of quantum-style theory comes in expanding the notion of probability. We construct a map from macroscopic information as data" to quantum probability. The map allows a hidden variable description for quantum states, and efficient use of the helpful tools of quantum mechanics in unlimited circumstances. Quantum dynamics via the time-dependent Shroedinger equation or operator methods actually represents a restricted class of classical Hamiltonian or Lagrangian dynamics, albeit with different numbers of degrees of freedom. We show that under wide circumstances such dynamics emerges from structureless dynamical systems. The uses of the quantum information management tools are illustrated by numerical experiments and practical applications
Fractional quantum mechanics

CERN Document Server

Laskin, Nick

2018-01-01

Fractional quantum mechanics is a recently emerged and rapidly developing field of quantum physics. This is the first monograph on fundamentals and physical applications of fractional quantum mechanics, written by its founder. The fractional Schrödinger equation and the fractional path integral are new fundamental physical concepts introduced and elaborated in the book. The fractional Schrödinger equation is a manifestation of fractional quantum mechanics. The fractional path integral is a new mathematical tool based on integration over Lévy flights. The fractional path integral method enhances the well-known Feynman path integral framework. Related topics covered in the text include time fractional quantum mechanics, fractional statistical mechanics, fractional classical mechanics and the α-stable Lévy random process. The book is well-suited for theorists, pure and applied mathematicians, solid-state physicists, chemists, and others working with the Schrödinger equation, the path integral technique...
Biomolecular Structure Information from High-Speed Quantum Mechanical Electronic Spectra Calculation.

Science.gov (United States)

Seibert, Jakob; Bannwarth, Christoph; Grimme, Stefan

2017-08-30

A fully quantum mechanical (QM) treatment to calculate electronic absorption (UV-vis) and circular dichroism (CD) spectra of typical biomolecules with thousands of atoms is presented. With our highly efficient sTDA-xTB method, spectra averaged along structures from molecular dynamics (MD) simulations can be computed in a reasonable time frame on standard desktop computers. This way, nonequilibrium structure and conformational, as well as purely quantum mechanical effects like charge-transfer or exciton-coupling, are included. Different from other contemporary approaches, the entire system is treated quantum mechanically and neither fragmentation nor system-specific adjustment is necessary. Among the systems considered are a large DNA fragment, oligopeptides, and even entire proteins in an implicit solvent. We propose the method in tandem with experimental spectroscopy or X-ray studies for the elucidation of complex (bio)molecular structures including metallo-proteins like myoglobin.

Molecular mechanics and quantum mechanical modeling of hexane soot structure and interactions with pyrene

Directory of Open Access Journals (Sweden)

Kubicki JD

2000-09-01

Full Text Available Molecular simulations (energy minimizations and molecular dynamics of an n-hexane soot model developed by Smith and co-workers (M. S. Akhter, A. R. Chughtai and D. M. Smith, Appl. Spectrosc., 1985, 39, 143; ref. 1 were performed. The MM+ (N. L. Allinger, J. Am. Chem. Soc., 1977, 395, 157; ref. 2 and COMPASS (H. Sun, J. Phys. Chem., 1998, 102, 7338; ref. 3 force fields were tested for their ability to produce realistic soot nanoparticle structure. The interaction of pyrene with the model soot was simulated. Quantum mechanical calculations on smaller soot fragments were carried out. Starting from an initial 2D structure, energy minimizations are not able to produce the observed layering within soot with either force field. Results of molecular dynamics simulations indicate that the COMPASS force field does a reasonably accurate job of reproducing observations of soot structure. Increasing the system size from a 683 to a 2732 atom soot model does not have a significant effect on predicted structures. Neither does the addition of water molecules surrounding the soot model. Pyrene fits within the soot structure without disrupting the interlayer spacing. Polycyclic aromatic hydrocarbons (PAH, such as pyrene, may strongly partition into soot and have slow desorption kinetics because the PAH-soot bonding is similar to soot–soot interactions. Diffusion of PAH into soot micropores may allow the PAH to be irreversibly adsorbed and sequestered so that they partition slowly back into an aqueous phase causing dis-equilibrium between soil organic matter and porewater.
Calculation of wave-functions with frozen orbitals in mixed quantum mechanics/molecular mechanics methods. Part I. Application of the Huzinaga equation.

Science.gov (United States)

Ferenczy, György G

2013-04-05

Mixed quantum mechanics/quantum mechanics (QM/QM) and quantum mechanics/molecular mechanics (QM/MM) methods make computations feasible for extended chemical systems by separating them into subsystems that are treated at different level of sophistication. In many applications, the subsystems are covalently bound and the use of frozen localized orbitals at the boundary is a possible way to separate the subsystems and to ensure a sensible description of the electronic structure near to the boundary. A complication in these methods is that orthogonality between optimized and frozen orbitals has to be warranted and this is usually achieved by an explicit orthogonalization of the basis set to the frozen orbitals. An alternative to this approach is proposed by calculating the wave-function from the Huzinaga equation that guaranties orthogonality to the frozen orbitals without basis set orthogonalization. The theoretical background and the practical aspects of the application of the Huzinaga equation in mixed methods are discussed. Forces have been derived to perform geometry optimization with wave-functions from the Huzinaga equation. Various properties have been calculated by applying the Huzinaga equation for the central QM subsystem, representing the environment by point charges and using frozen strictly localized orbitals to connect the subsystems. It is shown that a two to three bond separation of the chemical or physical event from the frozen bonds allows a very good reproduction (typically around 1 kcal/mol) of standard Hartree-Fock-Roothaan results. The proposed scheme provides an appropriate framework for mixed QM/QM and QM/MM methods. Copyright © 2012 Wiley Periodicals, Inc.
Quantum photonics hybrid integration platform

Energy Technology Data Exchange (ETDEWEB)

Murray, E.; Floether, F. F. [Cambridge Research Laboratory, Toshiba Research Europe Limited, 208 Science Park, Milton Road, Cambridge CB4 0GZ (United Kingdom); Cavendish Laboratory, University of Cambridge, J.J. Thomson Avenue, Cambridge CB3 0HE (United Kingdom); Ellis, D. J. P.; Meany, T.; Bennett, A. J., E-mail: anthony.bennet@crl.toshiba.co.uk; Shields, A. J. [Cambridge Research Laboratory, Toshiba Research Europe Limited, 208 Science Park, Milton Road, Cambridge CB4 0GZ (United Kingdom); Lee, J. P. [Cambridge Research Laboratory, Toshiba Research Europe Limited, 208 Science Park, Milton Road, Cambridge CB4 0GZ (United Kingdom); Engineering Department, University of Cambridge, 9 J. J. Thomson Avenue, Cambridge CB3 0FA (United Kingdom); Griffiths, J. P.; Jones, G. A. C.; Farrer, I.; Ritchie, D. A. [Cavendish Laboratory, University of Cambridge, J.J. Thomson Avenue, Cambridge CB3 0HE (United Kingdom)

2015-10-26

Fundamental to integrated photonic quantum computing is an on-chip method for routing and modulating quantum light emission. We demonstrate a hybrid integration platform consisting of arbitrarily designed waveguide circuits and single-photon sources. InAs quantum dots (QD) embedded in GaAs are bonded to a SiON waveguide chip such that the QD emission is coupled to the waveguide mode. The waveguides are SiON core embedded in a SiO{sub 2} cladding. A tuneable Mach Zehnder interferometer (MZI) modulates the emission between two output ports and can act as a path-encoded qubit preparation device. The single-photon nature of the emission was verified using the on-chip MZI as a beamsplitter in a Hanbury Brown and Twiss measurement.
Hybrid quantum systems: Outsourcing superconducting qubits

Science.gov (United States)

Cleland, Andrew

Superconducting qubits offer excellent prospects for manipulating quantum information, with good qubit lifetimes, high fidelity single- and two-qubit gates, and straightforward scalability (admittedly with multi-dimensional interconnect challenges). One interesting route for experimental development is the exploration of hybrid systems, i.e. coupling superconducting qubits to other systems. I will report on our group's efforts to develop approaches that will allow interfacing superconducting qubits in a quantum-coherent fashion to spin defects in solids, to optomechanical devices, and to resonant nanomechanical structures. The longer term goals of these efforts include transferring quantum states between different qubit systems; generating and receiving ``flying'' acoustic phonon-based as well as optical photon-based qubits; and ultimately developing systems that can be used for quantum memory, quantum computation and quantum communication, the last in both the microwave and fiber telecommunications bands. Work is supported by Grants from AFOSR, ARO, DOE and NSF.
Grid-Based Projector Augmented Wave (GPAW) Implementation of Quantum Mechanics/Molecular Mechanics (QM/MM) Electrostatic Embedding and Application to a Solvated Diplatinum Complex

DEFF Research Database (Denmark)

Dohn, A. O.; Jónsson, E. Ö.; Levi, Gianluca

2017-01-01

A multiscale density functional theory-quantum mechanics/molecular mechanics (DFT-QM/MM) scheme is presented, based on an efficient electrostatic coupling between the electronic density obtained from a grid-based projector augmented wave (GPAW) implementation of density functional theory...... and a classical potential energy function. The scheme is implemented in a general fashion and can be used with various choices for the descriptions of the QM or MM regions. Tests on H2O clusters, ranging from dimer to decamer show that no systematic energy errors are introduced by the coupling that exceeds...
Preparation and coherent manipulation of pure quantum states of a single molecular ion

Science.gov (United States)

Chou, Chin-Wen; Kurz, Christoph; Hume, David B.; Plessow, Philipp N.; Leibrandt, David R.; Leibfried, Dietrich

2017-05-01

Laser cooling and trapping of atoms and atomic ions has led to advances including the observation of exotic phases of matter, the development of precision sensors and state-of-the-art atomic clocks. The same level of control in molecules could also lead to important developments such as controlled chemical reactions and sensitive probes of fundamental theories, but the vibrational and rotational degrees of freedom in molecules pose a challenge for controlling their quantum mechanical states. Here we use quantum-logic spectroscopy, which maps quantum information between two ion species, to prepare and non-destructively detect quantum mechanical states in molecular ions. We develop a general technique for optical pumping and preparation of the molecule into a pure initial state. This enables us to observe high-resolution spectra in a single ion (CaH+) and coherent phenomena such as Rabi flopping and Ramsey fringes. The protocol requires a single, far-off-resonant laser that is not specific to the molecule, so many other molecular ions, including polyatomic species, could be treated using the same methods in the same apparatus by changing the molecular source. Combined with the long interrogation times afforded by ion traps, a broad range of molecular ions could be studied with unprecedented control and precision. Our technique thus represents a critical step towards applications such as precision molecular spectroscopy, stringent tests of fundamental physics, quantum computing and precision control of molecular dynamics.
Investigation of the CH3Cl + CN(-) reaction in water: Multilevel quantum mechanics/molecular mechanics study.

Science.gov (United States)

Xu, Yulong; Zhang, Jingxue; Wang, Dunyou

2015-06-28

The CH3Cl + CN(-) reaction in water was studied using a multilevel quantum mechanics/molecular mechanics (MM) method with the multilevels, electrostatic potential, density functional theory (DFT) and coupled-cluster single double triple (CCSD(T)), for the solute region. The detailed, back-side attack SN2 reaction mechanism was mapped along the reaction pathway. The potentials of mean force were calculated under both the DFT and CCSD(T) levels for the reaction region. The CCSD(T)/MM level of theory presents a free energy activation barrier height at 20.3 kcal/mol, which agrees very well with the experiment value at 21.6 kcal/mol. The results show that the aqueous solution has a dominant role in shaping the potential of mean force. The solvation effect and the polarization effect together increase the activation barrier height by ∼11.4 kcal/mol: the solvation effect plays a major role by providing about 75% of the contribution, while polarization effect only contributes 25% to the activation barrier height. Our calculated potential of mean force under the CCSD(T)/MM also has a good agreement with the one estimated using data from previous gas-phase studies.
Understanding the adsorptive interactions of arsenate-iron nanoparticles with curved fullerene-like sheets in activated carbon using a quantum mechanics/molecular mechanics computational approach.

Science.gov (United States)

Ha, Nguyen Ngoc; Cam, Le Minh; Ha, Nguyen Thi Thu; Goh, Bee-Min; Saunders, Martin; Jiang, Zhong-Tao; Altarawneh, Mohammednoor; Dlugogorski, Bogdan Z; El-Harbawi, Mohanad; Yin, Chun-Yang

2017-06-07

The prevalence of global arsenic groundwater contamination has driven widespread research on developing effective treatment systems including adsorption using various sorbents. The uptake of arsenic-based contaminants onto established sorbents such as activated carbon (AC) can be effectively enhanced via immobilization/impregnation of iron-based elements on the porous AC surface. Recent suggestions that AC pores structurally consist of an eclectic mix of curved fullerene-like sheets may affect the arsenic adsorption dynamics within the AC pores and is further complicated by the presence of nano-sized iron-based elements. We have therefore, attempted to shed light on the adsorptive interactions of arsenate-iron nanoparticles with curved fullerene-like sheets by using hybridized quantum mechanics/molecular mechanics (QMMM) calculations and microscopy characterization. It is found that, subsequent to optimization, chemisorption between HAsO 4 2- and the AC carbon sheet (endothermic process) is virtually non-existent - this observation is supported by experimental results. Conversely, the incorporation of iron nanoparticles (FeNPs) into the AC carbon sheet greatly facilitates chemisorption of HAsO 4 2- . Our calculation implies that iron carbide is formed at the junction between the iron and the AC interface and this tightly chemosorbed layer prevents detachment of the FeNPs on the AC surface. Other aspects including electronic structure/properties, carbon arrangement defects and rate of adsorptive interaction, which are determined using the Climbing-Image NEB method, are also discussed.
Hybrid plasmonic nanodevices: Switching mechanism for the nonlinear emission

Energy Technology Data Exchange (ETDEWEB)

Bragas, Andrea V. [Departamento de Física, FCEyN, Universidad de Buenos Aires, IFIBA CONICET, 1428 Buenos Aires (Argentina); Singh, Mahi R. [Department of Physics and Astronomy, Western University, London (Canada)

2014-03-31

Control of the light emission at the nanoscale is of central interest in nanophotonics due to the many applications in very different fields, ranging from quantum information to biophysics. Resonant excitation of surface plasmon polaritons in metal nanoparticles create nanostructured and enhanced light fields around those structures, which produce their strong interaction in a hybrid nanodevice with other plasmonic or non-plasmonic objects. This interaction may in turn also modulate the far field with important consequences in the applications. We show in this paper that the nonlinear emission from semiconductor quantum dots is strongly affected by the close presence of metal nanoparticles, which are resonantly excited. Using a pulsed laser, optical second harmonic is generated in the quantum dot, and it is highly enhanced when the laser is tuned around the nanoparticle plasmon resonance. Even more interesting is the demonstration of a switching mechanism, controlled by an external continuous-wave field, which can enhance or extinguish the SH signal, even when the pulsed laser is always on. Experimental observations are in excellent agreement with the theoretical calculations, based on the dipole-dipole near-field coupling of the objects forming the hybrid system.
Tunable Hybrid Qubit in a Triple Quantum Dot

Science.gov (United States)

Wang, Bao-Chuan; Cao, Gang; Li, Hai-Ou; Xiao, Ming; Guo, Guang-Can; Hu, Xuedong; Jiang, Hong-Wen; Guo, Guo-Ping

2017-12-01

We experimentally demonstrate quantum-coherent dynamics of a triple-dot-based multielectron hybrid qubit. Pulsed experiments show that this system can be conveniently initialized, controlled, measured electrically, and has a good ratio Q ˜29 between the coherence time and gate time. Furthermore, the current multielectron hybrid qubit has an operation frequency that is tunable in a wide range, from 2 to about 15 GHz. We also provide a qualitative understanding of the experimental observations by mapping them onto a three-electron system. The demonstration of the high tunability in a triple dot system could be potentially useful for future quantum control.
Joint quantum state tomography of an entangled qubit–resonator hybrid

International Nuclear Information System (INIS)

LinPeng, X Y; Zhang, H Z; Xu, K; Li, C Y; Zhong, Y P; Wang, Z L; Wang, H; Xie, Q W

2013-01-01

The integration of superconducting qubits and resonators in one circuit offers a promising solution for quantum information processing (QIP), which also realizes the on-chip analogue of cavity quantum electrodynamics (QED), known as circuit QED. In most prototype circuit designs, qubits are active processing elements and resonators are peripherals. As resonators typically have better coherence performance and more accessible energy levels, it is proposed that the entangled qubit–resonator hybrid can be used as a processing element. To achieve such a goal, an accurate measurement of the hybrid is first necessary. Here we demonstrate a joint quantum state tomography (QST) technique to fully characterize an entangled qubit–resonator hybrid. We benchmarked our QST technique by generating and accurately characterizing multiple states, e.g. |gN〉 + |e(N − 1)〉 where (|g〉 and |e〉) are the ground and excited states of the qubit and (|0〉,…,|N〉) are Fock states of the resonator. We further provided a numerical method to improve the QST efficiency and measured the decoherence dynamics of the bipartite hybrid, witnessing dissipation coming from both the qubit and the N-photon Fock state. As such, the joint QST presents an important step toward actively using the qubit–resonator element for QIP in hybrid quantum devices and for studying circuit QED. (paper)
Analysis of hybrid mode-locking of two-section quantum dot lasers operating at 1.5 microm.

Science.gov (United States)

Heck, Martijn J R; Salumbides, Edcel J; Renault, Amandine; Bente, Erwin A J M; Oei, Yok-Siang; Smit, Meint K; van Veldhoven, René; Nötzel, Richard; Eikema, Kjeld S E; Ubachs, Wim

2009-09-28

For the first time a detailed study of hybrid mode-locking in two-section InAs/InP quantum dot Fabry-Pérot-type lasers is presented. The output pulses have a typical upchirp of approximately 8 ps/nm, leading to very elongated pulses. The mechanism leading to this typical pulse shape and the phase noise is investigated by detailed radio-frequency and optical spectral studies as well as time-domain studies. The pulse shaping mechanism in these lasers is found to be fundamentally different than the mechanism observed in conventional mode-locked laser diodes, based on quantum well gain or bulk material.
An analytical procedure to evaluate electronic integrals for molecular quantum mechanical calculations

International Nuclear Information System (INIS)

Mundim, Kleber C.

2004-01-01

Full text: We propose an alternative methodology for the calculation of electronic integrals, through an analytical function based on the generalized Gaussian function (q Gaussian), where a single q Gaussian replaces the usual linear combination of Gaussian functions for different basis set. Moreover, the integrals become analytical functions of the interatomic distances. Therefore, when estimating certain quantities such as molecular energy, g Gaussian avoid new calculations of the integrals: they are simply another value of the corresponding function. The procedure proposed here is particularly advantageous, when compared with the usual one, because it reduces drastically the number of two-electronic integrals used in the construction of the Fock matrix, enabling the use of the quantum mechanics in the description of macro-molecular systems. This advantage increases when the size of the molecular systems become larger and more complex. While in the usual approach CPU time increases with n4, in the one proposed here the CPU time scales linearly with n. This catastrophic dependence of the rank the Hamiltonian or Fock matrix with n4 two-electron integrals is a severe bottleneck for petaFLOPS computing time. Its is important to emphasize that this methodology is equally applicable to systems of any sizes, including biomolecules, solid materials and solutions, within the HF, post-HF and DFT theories. (author)
Insights into the Thiamine Diphosphate Enzyme Activation Mechanism: Computational Model for Transketolase Using a Quantum Mechanical/Molecular Mechanical Method.

Science.gov (United States)

Nauton, Lionel; Hélaine, Virgil; Théry, Vincent; Hecquet, Laurence

2016-04-12

We propose the first computational model for transketolase (TK), a thiamine diphosphate (ThDP)-dependent enzyme, using a quantum mechanical/molecular mechanical method on the basis of crystallographic TK structures from yeast and Escherichia coli, together with experimental kinetic data reported in the literature with wild-type and mutant TK. This model allowed us to define a new route for ThDP activation in the enzyme environment. We evidenced a strong interaction between ThDP and Glu418B of the TK active site, itself stabilized by Glu162A. The crucial point highlighted here is that deprotonation of ThDP C2 is not performed by ThDP N4' as reported in the literature, but by His481B, involving a HOH688A molecule bridge. Thus, ThDP N4' is converted from an amino form to an iminium form, ensuring the stabilization of the C2 carbanion or carbene. Finally, ThDP activation proceeds via an intermolecular process and not by an intramolecular one as reported in the literature. More generally, this proposed ThDP activation mechanism can be applied to some other ThDP-dependent enzymes and used to define the entire TK mechanism with donor and acceptor substrates more accurately.
Rapid Convergence of Energy and Free Energy Profiles with Quantum Mechanical Size in Quantum Mechanical-Molecular Mechanical Simulations of Proton Transfer in DNA.

Science.gov (United States)

Das, Susanta; Nam, Kwangho; Major, Dan Thomas

2018-03-13

In recent years, a number of quantum mechanical-molecular mechanical (QM/MM) enzyme studies have investigated the dependence of reaction energetics on the size of the QM region using energy and free energy calculations. In this study, we revisit the question of QM region size dependence in QM/MM simulations within the context of energy and free energy calculations using a proton transfer in a DNA base pair as a test case. In the simulations, the QM region was treated with a dispersion-corrected AM1/d-PhoT Hamiltonian, which was developed to accurately describe phosphoryl and proton transfer reactions, in conjunction with an electrostatic embedding scheme using the particle-mesh Ewald summation method. With this rigorous QM/MM potential, we performed rather extensive QM/MM sampling, and found that the free energy reaction profiles converge rapidly with respect to the QM region size within ca. ±1 kcal/mol. This finding suggests that the strategy of QM/MM simulations with reasonably sized and selected QM regions, which has been employed for over four decades, is a valid approach for modeling complex biomolecular systems. We point to possible causes for the sensitivity of the energy and free energy calculations to the size of the QM region, and potential implications.
Hybrid cluster state proposal for a quantum game

International Nuclear Information System (INIS)

Paternostro, M; Tame, M S; Kim, M S

2005-01-01

We propose an experimental implementation of a quantum game algorithm in a hybrid scheme combining the quantum circuit approach and the cluster state model. An economical cluster configuration is suggested to embody a quantum version of the Prisoners' Dilemma. Our proposal is shown to be within the experimental state of the art and can be realized with existing technology.The effects of relevant experimental imperfections are also carefully examined
Quantum mechanics with quantum time

International Nuclear Information System (INIS)

Kapuscik, E.

1984-01-01

Using a non-canonical Lie structure of classical mechanics a new algebra of quantum mechanical observables is constructed. The new algebra, in addition to the notion of classical time, makes it possible to introduce the notion of quantum time. A new type of uncertainty relation is derived. (author)
Advanced Visual Quantum Mechanics

CERN Document Server

Thaller, Bernd

2005-01-01

Advanced Visual Quantum Mechanics is a systematic effort to investigate and to teach quantum mechanics with the aid of computer-generated animations. It is a self-contained textbook that combines selected topics from atomic physics (spherical symmetry, the hydrogen atom, and particles with spin) with an introduction to quantum information theory (qubits, EPR paradox, teleportation, quantum computers). It explores relativistic quantum mechanics and the strange behavior of Dirac equation solutions. A series of appendices covers important topics from perturbation and scattering theory. The book places an emphasis on ideas and concepts, with a fair to moderate amount of mathematical rigor. Though this book stands alone, it can also be paired with Thaller Visual Quantum Mechanics to form a comprehensive course in quantum mechanics. The software for the first book earned the European Academic Software Award 2000 for outstanding innovation in its field.
Hybrid quantum systems of ions and atoms

OpenAIRE

Sias, Carlo; Köhl, Michael

2014-01-01

In this chapter we review the progress in experiments with hybrid systems of trapped ions and ultracold neutral atoms. We give a theoretical overview over the atom-ion interactions in the cold regime and give a summary of the most important experimental results. We conclude with an overview of remaining open challenges and possible applications in hybrid quantum systems of ions and neutral atoms.
Application of Hybrid Quantum Tabu Search with Support Vector Regression (SVR for Load Forecasting

Directory of Open Access Journals (Sweden)

Cheng-Wen Lee

2016-10-01

Full Text Available Hybridizing chaotic evolutionary algorithms with support vector regression (SVR to improve forecasting accuracy is a hot topic in electricity load forecasting. Trapping at local optima and premature convergence are critical shortcomings of the tabu search (TS algorithm. This paper investigates potential improvements of the TS algorithm by applying quantum computing mechanics to enhance the search information sharing mechanism (tabu memory to improve the forecasting accuracy. This article presents an SVR-based load forecasting model that integrates quantum behaviors and the TS algorithm with the support vector regression model (namely SVRQTS to obtain a more satisfactory forecasting accuracy. Numerical examples demonstrate that the proposed model outperforms the alternatives.

Quantum mechanics. An introduction

International Nuclear Information System (INIS)

Lesch, H.

2008-01-01

The following topics are dealt with: The way to quantum mechanics starting from thermal radiation and the stability of matter, Heisenberg's uncertainty relation, the impact of quantum mechanics on technology, the description of the big bang by means of quantum mechanics
Quantum mechanics

CERN Document Server

Fitzpatrick, Richard

2015-01-01

Quantum mechanics was developed during the first few decades of the twentieth century via a series of inspired guesses made by various physicists, including Planck, Einstein, Bohr, Schroedinger, Heisenberg, Pauli, and Dirac. All these scientists were trying to construct a self-consistent theory of microscopic dynamics that was compatible with experimental observations. The purpose of this book is to present quantum mechanics in a clear, concise, and systematic fashion, starting from the fundamental postulates, and developing the theory in as logical manner as possible. Topics covered in the book include the fundamental postulates of quantum mechanics, angular momentum, time-dependent and time-dependent perturbation theory, scattering theory, identical particles, and relativistic electron theory.
Computational applications of the many-interacting-worlds interpretation of quantum mechanics.

Science.gov (United States)

Sturniolo, Simone

2018-05-01

While historically many quantum-mechanical simulations of molecular dynamics have relied on the Born-Oppenheimer approximation to separate electronic and nuclear behavior, recently a great deal of interest has arisen in quantum effects in nuclear dynamics as well. Due to the computational difficulty of solving the Schrödinger equation in full, these effects are often treated with approximate methods. In this paper, we present an algorithm to tackle these problems using an extension to the many-interacting-worlds approach to quantum mechanics. This technique uses a kernel function to rebuild the probability density, and therefore, in contrast with the approximation presented in the original paper, it can be naturally extended to n-dimensional systems. This opens up the possibility of performing quantum ground-state searches with steepest-descent methods, and it could potentially lead to real-time quantum molecular-dynamics simulations. The behavior of the algorithm is studied in different potentials and numbers of dimensions and compared both to the original approach and to exact Schrödinger equation solutions whenever possible.
Classicality in quantum mechanics

Energy Technology Data Exchange (ETDEWEB)

Dreyer, Olaf [Theoretical Physics, Blackett Laboratory, Imperial College London, London, SW7 2AZ (United Kingdom)

2007-05-15

In this article we propose a solution to the measurement problem in quantum mechanics. We point out that the measurement problem can be traced to an a priori notion of classicality in the formulation of quantum mechanics. If this notion of classicality is dropped and instead classicality is defined in purely quantum mechanical terms the measurement problem can be avoided. We give such a definition of classicality. It identifies classicality as a property of large quantum system. We show how the probabilistic nature of quantum mechanics is a result of this notion of classicality. We also comment on what the implications of this view are for the search of a quantum theory of gravity.
Classicality in quantum mechanics

International Nuclear Information System (INIS)

Dreyer, Olaf

2007-01-01

In this article we propose a solution to the measurement problem in quantum mechanics. We point out that the measurement problem can be traced to an a priori notion of classicality in the formulation of quantum mechanics. If this notion of classicality is dropped and instead classicality is defined in purely quantum mechanical terms the measurement problem can be avoided. We give such a definition of classicality. It identifies classicality as a property of large quantum system. We show how the probabilistic nature of quantum mechanics is a result of this notion of classicality. We also comment on what the implications of this view are for the search of a quantum theory of gravity
Systematic Quantum Mechanical Region Determination in QM/MM Simulation.

Science.gov (United States)

Karelina, Maria; Kulik, Heather J

2017-02-14

Hybrid quantum mechanical-molecular mechanical (QM/MM) simulations are widely used in enzyme simulation. Over ten convergence studies of QM/MM methods have revealed over the past several years that key energetic and structural properties approach asymptotic limits with only very large (ca. 500-1000 atom) QM regions. This slow convergence has been observed to be due in part to significant charge transfer between the core active site and the surrounding protein environment, which cannot be addressed by improvement of MM force fields or the embedding method employed within QM/MM. Given this slow convergence, it becomes essential to identify strategies for the most atom-economical determination of optimal QM regions and to gain insight into the crucial interactions captured only in large QM regions. Here, we extend and develop two methods for quantitative determination of QM regions. First, in the charge shift analysis (CSA) method, we probe the reorganization of electron density when core active site residues are removed completely, as determined by large-QM region QM/MM calculations. Second, we introduce the highly parallelizable Fukui shift analysis (FSA), which identifies how core/substrate frontier states are altered by the presence of an additional QM residue in smaller initial QM regions. We demonstrate that the FSA and CSA approaches are complementary and consistent on three test case enzymes: catechol O-methyltransferase, cytochrome P450cam, and hen eggwhite lysozyme. We also introduce validation strategies and test the sensitivities of the two methods to geometric structure, basis set size, and electronic structure methodology. Both methods represent promising approaches for the systematic, unbiased determination of quantum mechanical effects in enzymes and large systems that necessitate multiscale modeling.
A perspective on quantum mechanics calculations in ADMET predictions.

Science.gov (United States)

Bowen, J Phillip; Güner, Osman F

2013-01-01

Understanding the molecular basis of drug action has been an important objective for pharmaceutical scientists. With the increasing speed of computers and the implementation of quantum chemistry methodologies, pharmacodynamic and pharmacokinetic problems have become more computationally tractable. Historically the former has been the focus of drug design, but within the last two decades efforts to understand the latter have increased. It takes about fifteen years and over $1 billion dollars for a drug to go from laboratory hit, through lead optimization, to final approval by the U.S. Food and Drug Administration. While the costs have increased substantially, the overall clinical success rate for a compound to emerge from clinical trials is approximately 10%. Most of the attrition rate can be traced to ADMET (absorption, distribution, metabolism, excretion, and toxicity) problems, which is a powerful impetus to study these issues at an earlier stage in drug discovery. Quantum mechanics offers pharmaceutical scientists the opportunity to investigate pharmacokinetic problems at the molecular level prior to laboratory preparation and testing. This review will provide a perspective on the use of quantum mechanics or a combination of quantum mechanics coupled with other classical methods in the pharmacokinetic phase of drug discovery. A brief overview of the essential features of theory will be discussed, and a few carefully selected examples will be given to highlight the computational methods.
Relativistic quantum mechanics

International Nuclear Information System (INIS)

Ollitrault, J.Y.

1998-12-01

These notes form an introduction to relativistic quantum mechanics. The mathematical formalism has been reduced to the minimum in order to enable the reader to calculate elementary physical processes. The second quantification and the field theory are the logical followings of this course. The reader is expected to know analytical mechanics (Lagrangian and Hamiltonian), non-relativistic quantum mechanics and some basis of restricted relativity. The purpose of the first 3 chapters is to define the quantum mechanics framework for already known notions about rotation transformations, wave propagation and restricted theory of relativity. The next 3 chapters are devoted to the application of relativistic quantum mechanics to a particle with 0,1/5 and 1 spin value. The last chapter deals with the processes involving several particles, these processes require field theory framework to be thoroughly described. (A.C.)
Quantum control and process tomography of a semiconductor quantum dot hybrid qubit.

Science.gov (United States)

Kim, Dohun; Shi, Zhan; Simmons, C B; Ward, D R; Prance, J R; Koh, Teck Seng; Gamble, John King; Savage, D E; Lagally, M G; Friesen, Mark; Coppersmith, S N; Eriksson, Mark A

2014-07-03

The similarities between gated quantum dots and the transistors in modern microelectronics--in fabrication methods, physical structure and voltage scales for manipulation--have led to great interest in the development of quantum bits (qubits) in semiconductor quantum dots. Although quantum dot spin qubits have demonstrated long coherence times, their manipulation is often slower than desired for important future applications, such as factoring. Furthermore, scalability and manufacturability are enhanced when qubits are as simple as possible. Previous work has increased the speed of spin qubit rotations by making use of integrated micromagnets, dynamic pumping of nuclear spins or the addition of a third quantum dot. Here we demonstrate a qubit that is a hybrid of spin and charge. It is simple, requiring neither nuclear-state preparation nor micromagnets. Unlike previous double-dot qubits, the hybrid qubit enables fast rotations about two axes of the Bloch sphere. We demonstrate full control on the Bloch sphere with π-rotation times of less than 100 picoseconds in two orthogonal directions, which is more than an order of magnitude faster than any other double-dot qubit. The speed arises from the qubit's charge-like characteristics, and its spin-like features result in resistance to decoherence over a wide range of gate voltages. We achieve full process tomography in our electrically controlled semiconductor quantum dot qubit, extracting high fidelities of 85 per cent for X rotations (transitions between qubit states) and 94 per cent for Z rotations (phase accumulation between qubit states).
Treating electrostatics with Wolf summation in combined quantum mechanical and molecular mechanical simulations.

Science.gov (United States)

Ojeda-May, Pedro; Pu, Jingzhi

2015-11-07

The Wolf summation approach [D. Wolf et al., J. Chem. Phys. 110, 8254 (1999)], in the damped shifted force (DSF) formalism [C. J. Fennell and J. D. Gezelter, J. Chem. Phys. 124, 234104 (2006)], is extended for treating electrostatics in combined quantum mechanical and molecular mechanical (QM/MM) molecular dynamics simulations. In this development, we split the QM/MM electrostatic potential energy function into the conventional Coulomb r(-1) term and a term that contains the DSF contribution. The former is handled by the standard machinery of cutoff-based QM/MM simulations whereas the latter is incorporated into the QM/MM interaction Hamiltonian as a Fock matrix correction. We tested the resulting QM/MM-DSF method for two solution-phase reactions, i.e., the association of ammonium and chloride ions and a symmetric SN2 reaction in which a methyl group is exchanged between two chloride ions. The performance of the QM/MM-DSF method was assessed by comparing the potential of mean force (PMF) profiles with those from the QM/MM-Ewald and QM/MM-isotropic periodic sum (IPS) methods, both of which include long-range electrostatics explicitly. For ion association, the QM/MM-DSF method successfully eliminates the artificial free energy drift observed in the QM/MM-Cutoff simulations, in a remarkable agreement with the two long-range-containing methods. For the SN2 reaction, the free energy of activation obtained by the QM/MM-DSF method agrees well with both the QM/MM-Ewald and QM/MM-IPS results. The latter, however, requires a greater cutoff distance than QM/MM-DSF for a proper convergence of the PMF. Avoiding time-consuming lattice summation, the QM/MM-DSF method yields a 55% reduction in computational cost compared with the QM/MM-Ewald method. These results suggest that, in addition to QM/MM-IPS, the QM/MM-DSF method may serve as another efficient and accurate alternative to QM/MM-Ewald for treating electrostatics in condensed-phase simulations of chemical reactions.
Multi-level Quantum Mechanics and Molecular Mechanics Study of Ring Opening Process of Guanine Damage by Hydroxyl Radical in Aqueous Solution.

Science.gov (United States)

Liu, Peng; Wang, Qiong; Niu, Meixing; Wang, Dunyou

2017-08-10

Combining multi-level quantum mechanics theories and molecular mechanics with an explicit water model, we investigated the ring opening process of guanine damage by hydroxyl radical in aqueous solution. The detailed, atomic-level ring-opening mechanism along the reaction pathway was revealed in aqueous solution at the CCSD(T)/MM levels of theory. The potentials of mean force in aqueous solution were calculated at both the DFT/MM and CCSD(T)/MM levels of the theory. Our study found that the aqueous solution has a significant effect on this reaction in solution. In particular, by comparing the geometries of the stationary points between in gas phase and in aqueous solution, we found that the aqueous solution has a tremendous impact on the torsion angles much more than on the bond lengths and bending angles. Our calculated free-energy barrier height 31.6 kcal/mol at the CCSD(T)/MM level of theory agrees well with the one obtained based on gas-phase reaction profile and free energies of solvation. In addition, the reaction path in gas phase was also mapped using multi-level quantum mechanics theories, which shows a reaction barrier at 19.2 kcal/mol at the CCSD(T) level of theory, agreeing very well with a recent ab initio calculation result at 20.8 kcal/mol.
Monolithic Hybrid and Passive Mode-Locked 40GHz Quantum Dot Laser Diodes

DEFF Research Database (Denmark)

Thompson, M. G.; Larsson, David; Rae, A. R.

2006-01-01

For the first time hybrid and passive mode-locking jitter performance is investigated in 40GHz quantum-dot mode-locked lasers. Record low passive mode-locking jitter of 219fs is presented, along with promising hybrid mode-locking results of 124fs.......For the first time hybrid and passive mode-locking jitter performance is investigated in 40GHz quantum-dot mode-locked lasers. Record low passive mode-locking jitter of 219fs is presented, along with promising hybrid mode-locking results of 124fs....
Linear-scaling quantum mechanical methods for excited states.

Science.gov (United States)

Yam, ChiYung; Zhang, Qing; Wang, Fan; Chen, GuanHua

2012-05-21

The poor scaling of many existing quantum mechanical methods with respect to the system size hinders their applications to large systems. In this tutorial review, we focus on latest research on linear-scaling or O(N) quantum mechanical methods for excited states. Based on the locality of quantum mechanical systems, O(N) quantum mechanical methods for excited states are comprised of two categories, the time-domain and frequency-domain methods. The former solves the dynamics of the electronic systems in real time while the latter involves direct evaluation of electronic response in the frequency-domain. The localized density matrix (LDM) method is the first and most mature linear-scaling quantum mechanical method for excited states. It has been implemented in time- and frequency-domains. The O(N) time-domain methods also include the approach that solves the time-dependent Kohn-Sham (TDKS) equation using the non-orthogonal localized molecular orbitals (NOLMOs). Besides the frequency-domain LDM method, other O(N) frequency-domain methods have been proposed and implemented at the first-principles level. Except one-dimensional or quasi-one-dimensional systems, the O(N) frequency-domain methods are often not applicable to resonant responses because of the convergence problem. For linear response, the most efficient O(N) first-principles method is found to be the LDM method with Chebyshev expansion for time integration. For off-resonant response (including nonlinear properties) at a specific frequency, the frequency-domain methods with iterative solvers are quite efficient and thus practical. For nonlinear response, both on-resonance and off-resonance, the time-domain methods can be used, however, as the time-domain first-principles methods are quite expensive, time-domain O(N) semi-empirical methods are often the practical choice. Compared to the O(N) frequency-domain methods, the O(N) time-domain methods for excited states are much more mature and numerically stable, and
Entangled states in quantum mechanics

Science.gov (United States)

Ruža, Jānis

2010-01-01

In some circles of quantum physicists, a view is maintained that the nonseparability of quantum systems-i.e., the entanglement-is a characteristic feature of quantum mechanics. According to this view, the entanglement plays a crucial role in the solution of quantum measurement problem, the origin of the “classicality” from the quantum physics, the explanation of the EPR paradox by a nonlocal character of the quantum world. Besides, the entanglement is regarded as a cornerstone of such modern disciplines as quantum computation, quantum cryptography, quantum information, etc. At the same time, entangled states are well known and widely used in various physics areas. In particular, this notion is widely used in nuclear, atomic, molecular, solid state physics, in scattering and decay theories as well as in other disciplines, where one has to deal with many-body quantum systems. One of the methods, how to construct the basis states of a composite many-body quantum system, is the so-called genealogical decomposition method. Genealogical decomposition allows one to construct recurrently by particle number the basis states of a composite quantum system from the basis states of its forming subsystems. These coupled states have a structure typical for entangled states. If a composite system is stable, the internal structure of its forming basis states does not manifest itself in measurements. However, if a composite system is unstable and decays onto its forming subsystems, then the measurables are the quantum numbers, associated with these subsystems. In such a case, the entangled state has a dynamical origin, determined by the Hamiltonian of the corresponding decay process. Possible correlations between the quantum numbers of resulting subsystems are determined by the symmetries-conservation laws of corresponding dynamical variables, and not by the quantum entanglement feature.
Quantum mechanics for pedestrians

CERN Document Server

Pade, Jochen

2014-01-01

This book provides an introduction into the fundamentals of non-relativistic quantum mechanics. In Part 1, the essential principles are developed. Applications and extensions of the formalism can be found in Part 2. The book includes not only material that is presented in traditional textbooks on quantum mechanics, but also discusses in detail current issues such as interaction-free quantum measurements, neutrino oscillations, various topics in the field of quantum information as well as fundamental problems and epistemological questions, such as the measurement problem, entanglement, Bell's inequality, decoherence, and the realism debate. A chapter on current interpretations of quantum mechanics concludes the book. To develop quickly and clearly the main principles of quantum mechanics and its mathematical formulation, there is a systematic change between wave mechanics and algebraic representation in the first chapters. The required mathematical tools are introduced step by step. Moreover, the appendix coll...
Hybrid Quantum Information Processing with Superconductors and Neutral Atoms

Science.gov (United States)

McDermott, Robert

Hybrid approaches to quantum information processing (QIP) aim to capitalize on the strengths of disparate quantum technologies to realize a system whose capabilities exceed those of any single experimental platform. At the University of Wisconsin, we are working toward integration of a fast superconducting quantum processor with a stable, long-lived quantum memory based on trapped neutral atoms. Here we describe the development of a quantum interface between superconducting thin-film cavity circuits and trapped Rydberg atoms, the key technological obstacle to realization of superconductor-atom hybrid QIP. Specific accomplishments to date include development of a theoretical protocol for high-fidelity state transfer between the atom and the cavity; fabrication and characterization of high- Q superconducting cavities with integrated trapping electrodes to enhance zero-point microwave fields at a location remote from the chip surface; and trapping and Rydberg excitation of single atoms within 1 mm of the cavity. We discuss the status of experiments to probe the strong coherent coupling of single Rydberg atoms and the superconducting cavity. Supported by ARO under contract W911NF-16-1-0133.
Approximation of quantum observables by molecular dynamics simulations

KAUST Repository

Sandberg, Mattias

2016-01-01

In this talk I will discuss how to estimate the uncertainty in molecular dynamics simulations. Molecular dynamics is a computational method to study molecular systems in materials science, chemistry, and molecular biology. The wide popularity of molecular dynamics simulations relies on the fact that in many cases it agrees very well with experiments. If we however want the simulation to predict something that has no comparing experiment, we need a mathematical estimate of the accuracy of the computation. In the case of molecular systems with few particles, such studies are made by directly solving the Schrodinger equation. In this talk I will discuss theoretical results on the accuracy between quantum mechanics and molecular dynamics, to be used for systems that are too large to be handled computationally by the Schrodinger equation.
Approximation of quantum observables by molecular dynamics simulations

KAUST Repository

Sandberg, Mattias

2016-01-06

In this talk I will discuss how to estimate the uncertainty in molecular dynamics simulations. Molecular dynamics is a computational method to study molecular systems in materials science, chemistry, and molecular biology. The wide popularity of molecular dynamics simulations relies on the fact that in many cases it agrees very well with experiments. If we however want the simulation to predict something that has no comparing experiment, we need a mathematical estimate of the accuracy of the computation. In the case of molecular systems with few particles, such studies are made by directly solving the Schrodinger equation. In this talk I will discuss theoretical results on the accuracy between quantum mechanics and molecular dynamics, to be used for systems that are too large to be handled computationally by the Schrodinger equation.
Quantum control of a chiral molecular motor driven by femtosecond laser pulses: Mechanisms of regular and reverse rotations

International Nuclear Information System (INIS)

Yamaki, M.; Hoki, K.; Kono, H.; Fujimura, Y.

2008-01-01

Rotational mechanisms of a chiral molecular motor driven by femtosecond laser pulses were investigated on the basis of results of a quantum control simulation. A chiral molecule, (R)-2-methyl-cyclopenta-2,4-dienecarboaldehyde, was treated as a molecular motor within a one-dimensional model. It was assumed that the motor is fixed on a surface and driven in the low temperature limit. Electric fields of femtosecond laser pulses driving both regular rotation of the molecular motor with a plus angular momentum and reverse rotation with a minus one were designed by using a global control method. The mechanism of the regular rotation is similar to that obtained by a conventional pump-dump pulse method: the direction of rotation is the same as that of the initial wave packet propagation on the potential surface of the first singlet (nπ*) excited state S 1 . A new control mechanism has been proposed for the reverse rotation that cannot be driven by a simple pump-dump pulse method. In this mechanism, a coherent Stokes pulse creates a wave packet localized on the ground state potential surface in the right hand side. The wave packet has a negative angular momentum to drive reverse rotation at an early time
Why quantum mechanics?

International Nuclear Information System (INIS)

Landsberg, P.T.

1988-01-01

It is suggested that an oversight occurred in classical mechanics when time-derivatives of observables were treated on the same footing as the undifferentiated observables. Removal of this oversight points in the direction of quantum mechanics. Additional light is thrown on uncertainty relations and on quantum mechanics, as a possible form of a subtle statistical mechanics, by the formulation of a classical uncertainty relation for a very simple model. The existence of universal motion, i.e., of zero-point energy, is lastly made plausible in terms of a gravitational constant which is time-dependent. By these three considerations an attempt is made to link classical and quantum mechanics together more firmly, thus giving a better understanding of the latter

Practical quantum mechanics modern tools and applications

CERN Document Server

Manousakis, Efstratios

2016-01-01

Quantum mechanics forms the foundation of all modern physics, including atomic, nuclear, and molecular physics, the physics of the elementary particles, condensed matter physics. Modern astrophysics also relies heavily on quantum mechanics. Quantum theory is needed to understand the basis for new materials, new devices, the nature of light coming from stars, the laws which govern the atomic nucleus, and the physics of biological systems. As a result the subject of this book is a required course for most physics graduate students. While there are many books on the subject, this book targets specifically graduate students and it is written with modern advances in various fields in mind. Many examples treated in the various chapters as well as the emphasis of the presentation in the book are designed from the perspective of such problems. For example, the book begins by putting the Schrodinger equation on a spatial discrete lattice and the continuum limit is also discussed, inspired by Hamiltonian lattice gauge ...
Quantum wavepacket ab initio molecular dynamics: an approach for computing dynamically averaged vibrational spectra including critical nuclear quantum effects.

Science.gov (United States)

Sumner, Isaiah; Iyengar, Srinivasan S

2007-10-18

We have introduced a computational methodology to study vibrational spectroscopy in clusters inclusive of critical nuclear quantum effects. This approach is based on the recently developed quantum wavepacket ab initio molecular dynamics method that combines quantum wavepacket dynamics with ab initio molecular dynamics. The computational efficiency of the dynamical procedure is drastically improved (by several orders of magnitude) through the utilization of wavelet-based techniques combined with the previously introduced time-dependent deterministic sampling procedure measure to achieve stable, picosecond length, quantum-classical dynamics of electrons and nuclei in clusters. The dynamical information is employed to construct a novel cumulative flux/velocity correlation function, where the wavepacket flux from the quantized particle is combined with classical nuclear velocities to obtain the vibrational density of states. The approach is demonstrated by computing the vibrational density of states of [Cl-H-Cl]-, inclusive of critical quantum nuclear effects, and our results are in good agreement with experiment. A general hierarchical procedure is also provided, based on electronic structure harmonic frequencies, classical ab initio molecular dynamics, computation of nuclear quantum-mechanical eigenstates, and employing quantum wavepacket ab initio dynamics to understand vibrational spectroscopy in hydrogen-bonded clusters that display large degrees of anharmonicities.
A molecularly imprinted dual-emission carbon dot-quantum dot mesoporous hybrid for ratiometric determination of anti-inflammatory drug celecoxib

Science.gov (United States)

Amjadi, Mohammad; Jalili, Roghayeh

2018-02-01

We report on a ratiometric fluorescent sensor based on dual-emission molecularly imprinted mesoporous silica embedded with carbon dots and CdTe quantum dots (mMIP@CDs/QDs) for celecoxib (CLX) as target molecule. The fluorescence of the embedded CDs is insensitive to the analyte while the green emissive QDs are selectively quenched by it. This effect is much stronger for the MIP than for the non-imprinted polymer, which indicates a good recognition ability of the mesoporous MIP. The hybrid sensor also exhibited good selectivity to CLX over other substances. The ratio of the intensity at two wavelengths (F550/F440) proportionally decreased with the increasing of CLX concentration in the range of 0.08-0.90 μM. A detection limit as low as 57 nM was achieved. Experimental results testified that this sensor was highly sensitive and selective for the detection of CLX in human serum samples.
Quantum Information Biology: From Information Interpretation of Quantum Mechanics to Applications in Molecular Biology and Cognitive Psychology

Science.gov (United States)

Asano, Masanari; Basieva, Irina; Khrennikov, Andrei; Ohya, Masanori; Tanaka, Yoshiharu; Yamato, Ichiro

2015-10-01

We discuss foundational issues of quantum information biology (QIB)—one of the most successful applications of the quantum formalism outside of physics. QIB provides a multi-scale model of information processing in bio-systems: from proteins and cells to cognitive and social systems. This theory has to be sharply distinguished from "traditional quantum biophysics". The latter is about quantum bio-physical processes, e.g., in cells or brains. QIB models the dynamics of information states of bio-systems. We argue that the information interpretation of quantum mechanics (its various forms were elaborated by Zeilinger and Brukner, Fuchs and Mermin, and D' Ariano) is the most natural interpretation of QIB. Biologically QIB is based on two principles: (a) adaptivity; (b) openness (bio-systems are fundamentally open). These principles are mathematically represented in the framework of a novel formalism— quantum adaptive dynamics which, in particular, contains the standard theory of open quantum systems.
Quantifying Quantum-Mechanical Processes.

Science.gov (United States)

Hsieh, Jen-Hsiang; Chen, Shih-Hsuan; Li, Che-Ming

2017-10-19

The act of describing how a physical process changes a system is the basis for understanding observed phenomena. For quantum-mechanical processes in particular, the affect of processes on quantum states profoundly advances our knowledge of the natural world, from understanding counter-intuitive concepts to the development of wholly quantum-mechanical technology. Here, we show that quantum-mechanical processes can be quantified using a generic classical-process model through which any classical strategies of mimicry can be ruled out. We demonstrate the success of this formalism using fundamental processes postulated in quantum mechanics, the dynamics of open quantum systems, quantum-information processing, the fusion of entangled photon pairs, and the energy transfer in a photosynthetic pigment-protein complex. Since our framework does not depend on any specifics of the states being processed, it reveals a new class of correlations in the hierarchy between entanglement and Einstein-Podolsky-Rosen steering and paves the way for the elaboration of a generic method for quantifying physical processes.
Dynamics of plasmonic field polarization induced by quantum coherence in quantum dot-metallic nanoshell structures.

Science.gov (United States)

Sadeghi, S M

2014-09-01

When a hybrid system consisting of a semiconductor quantum dot and a metallic nanoparticle interacts with a laser field, the plasmonic field of the metallic nanoparticle can be normalized by the quantum coherence generated in the quantum dot. In this Letter, we study the states of polarization of such a coherent-plasmonic field and demonstrate how these states can reveal unique aspects of the collective molecular properties of the hybrid system formed via coherent exciton-plasmon coupling. We show that transition between the molecular states of this system can lead to ultrafast polarization dynamics, including sudden reversal of the sense of variations of the plasmonic field and formation of circular and elliptical polarization.
Charge Carrier Conduction Mechanism in PbS Quantum Dot Solar Cells: Electrochemical Impedance Spectroscopy Study.

Science.gov (United States)

Wang, Haowei; Wang, Yishan; He, Bo; Li, Weile; Sulaman, Muhammad; Xu, Junfeng; Yang, Shengyi; Tang, Yi; Zou, Bingsuo

2016-07-20

With its properties of bandgap tunability, low cost, and substrate compatibility, colloidal quantum dots (CQDs) are becoming promising materials for optoelectronic applications. Additionally, solution-processed organic, inorganic, and hybrid ligand-exchange technologies have been widely used in PbS CQDs solar cells, and currently the maximum certified power conversion efficiency of 9.9% has been reported by passivation treatment of molecular iodine. Presently, there are still some challenges, and the basic physical mechanism of charge carriers in CQDs-based solar cells is not clear. Electrochemical impedance spectroscopy is a monitoring technology for current by changing the frequency of applied alternating current voltage, and it provides an insight into its electrical properties that cannot be measured by direct current testing facilities. In this work, we used EIS to analyze the recombination resistance, carrier lifetime, capacitance, and conductivity of two typical PbS CQD solar cells Au/PbS-TBAl/ZnO/ITO and Au/PbS-EDT/PbS-TBAl/ZnO/ITO, in this way, to better understand the charge carriers conduction mechanism behind in PbS CQD solar cells, and it provides a guide to design high-performance quantum-dots solar cells.
Classical Mechanics as Nonlinear Quantum Mechanics

International Nuclear Information System (INIS)

Nikolic, Hrvoje

2007-01-01

All measurable predictions of classical mechanics can be reproduced from a quantum-like interpretation of a nonlinear Schroedinger equation. The key observation leading to classical physics is the fact that a wave function that satisfies a linear equation is real and positive, rather than complex. This has profound implications on the role of the Bohmian classical-like interpretation of linear quantum mechanics, as well as on the possibilities to find a consistent interpretation of arbitrary nonlinear generalizations of quantum mechanics
Origin of microbial life: Nano- and molecular events, thermodynamics/entropy, quantum mechanisms and genetic instructions.

Science.gov (United States)

Trevors, J T

2011-03-01

Currently, there are no agreed upon mechanisms and supporting evidence for the origin of the first microbial cells on the Earth. However, some hypotheses have been proposed with minimal supporting evidence and experimentation/observations. The approach taken in this article is that life originated at the nano- and molecular levels of biological organization, using quantum mechanic principles that became manifested as classical microbial cell(s), allowing the origin of microbial life on the Earth with a core or minimal, organic, genetic code containing the correct instructions for cell(s) for growth and division, in a micron dimension environment, with a local entropy range conducive to life (present about 4 billion years ago), and obeying the laws of thermodynamics. An integrated approach that explores all encompassing factors necessary for the origin of life, may bring forth plausible hypotheses (and mechanisms) with much needed supporting experimentation and observations for an origin of life theory. Copyright © 2010 Elsevier B.V. All rights reserved.
Renormalisation in Quantum Mechanics, Quantum Instantons and Quantum Chaos

OpenAIRE

Jirari, H.; Kröger, H.; Luo, X. Q.; Moriarty, K. J. M.

2001-01-01

We suggest how to construct non-perturbatively a renormalized action in quantum mechanics. We discuss similarties and differences with the standard effective action. We propose that the new quantum action is suitable to define and compute quantum instantons and quantum chaos.
Prologue to super quantum mechanics something is rotten in the state of quantum mechanics

CERN Document Server

Vaguine, Victor

2012-01-01

Since its foundation more than eight decades ago, quantum mechanics has been plagued by enigmas, mysteries and paradoxes and held hostage by quantum positivism. This fact strongly suggests that something is fundamentally wrong with the quantum mechanics paradigm. The best scientific minds, such as Albert Einstein, Louis de Broglie, David Bohm, Richard Feynman and others have spent years of their professional lives attempting to find resolution to the quantum mechanics predicament, with not much success. A shift of the quantum mechanics paradigm toward a deeper physics theory is long overdue.
p-Adic quantum mechanics

International Nuclear Information System (INIS)

Vladimirov, V.S.; Volovich, I.V.

1988-01-01

Quantum mechanics above the field of p-adic numbers is constructed. Three formulations of p-adic quantum mechanics are considered: 1) quantum mechanics with complex-valued wave functions and p-adic coordinates and pulses; an approach based on Weyl representation is suggested; 2) the probability (Euclidean) formulation; 3) the secondary quantization representation (Fock representation) with p-adic wave functions
Quantum Mechanics: Fundamentals; Advanced Quantum Mechanics; Mathematical Concepts of Quantum Mechanics

International Nuclear Information System (INIS)

Whitaker, A

2004-01-01

This review is of three books, all published by Springer, all on quantum theory at a level above introductory, but very different in content, style and intended audience. That of Gottfried and Yan is of exceptional interest, historical and otherwise. It is a second edition of Gottfried's well-known book published by Benjamin in 1966. This was written as a text for a graduate quantum mechanics course, and has become one of the most used and respected accounts of quantum theory, at a level mathematically respectable but not rigorous. Topics absent from the first edition but included in the second include the Feynman path integral, seen in 1966 as an imaginative but not very useful formulation of quantum theory. Feynman methods were given only a cursory mention by Gottfried. Other new topics include semiclassical quantum mechanics, motion in a magnetic field, the S matrix and inelastic collisions, radiation and scattering of light, identical particle systems and the Dirac equation. A topic that was all but totally neglected in 1966, but which has flourished increasingly since, is that of the foundations of quantum theory. To commence with general discussion of the new book, the authors recognise that the graduate student of today almost certainly has substantial experience of wave mechanics, and is probably familiar with the Dirac formalism. The new edition has been almost entirely rewritten; even at the level of basic text, it is difficult to trace sentences or paragraphs that have moved unscathed from one edition to the next. As well as the new topics, many of the old ones are discussed in much greater depth, and the general organisation is entirely different. As compared with the steady rise in level of the 1966 edition, the level of this book is fairly consistent throughout, and from the perspective of a beginning graduate student, I would estimate, a little tough. To sum up, Gottfried and Yan's book contains a vast amount of knowledge and understanding. The
Solving Problem of Graph Isomorphism by Membrane-Quantum Hybrid Model

Directory of Open Access Journals (Sweden)

Artiom Alhazov

2015-10-01

Full Text Available This work presents the application of new parallelization methods based on membrane-quantum hybrid computing to graph isomorphism problem solving. Applied membrane-quantum hybrid computational model was developed by authors. Massive parallelism of unconventional computing is used to implement classic brute force algorithm efficiently. This approach does not suppose any restrictions of considered graphs types. The estimated performance of the model is less then quadratic that makes a very good result for the problem of \\textbf{NP} complexity.
Testing Nonassociative Quantum Mechanics.

Science.gov (United States)

Bojowald, Martin; Brahma, Suddhasattwa; Büyükçam, Umut

2015-11-27

The familiar concepts of state vectors and operators in quantum mechanics rely on associative products of observables. However, these notions do not apply to some exotic systems such as magnetic monopoles, which have long been known to lead to nonassociative algebras. Their quantum physics has remained obscure. This Letter presents the first derivation of potentially testable physical results in nonassociative quantum mechanics, based on effective potentials. They imply new effects which cannot be mimicked in usual quantum mechanics with standard magnetic fields.
Manin's quantum spaces and standard quantum mechanics

International Nuclear Information System (INIS)

Floratos, E.G.

1990-01-01

Manin's non-commutative coordinate algebra of quantum groups is shown to be identical, for unitary coordinates, with the conventional operator algebras of quantum mechanics. The deformation parameter q is a pure phase for unitary coordinates. When q is a root of unity. Manin's algebra becomes the matrix algebra of quantum mechanics for a discretized and finite phase space. Implications for quantum groups and the associated non-commutative differential calculus of Wess and Zumino are discussed. (orig.)
Deterministic linear-optics quantum computing based on a hybrid approach

International Nuclear Information System (INIS)

Lee, Seung-Woo; Jeong, Hyunseok

2014-01-01

We suggest a scheme for all-optical quantum computation using hybrid qubits. It enables one to efficiently perform universal linear-optical gate operations in a simple and near-deterministic way using hybrid entanglement as off-line resources
Deterministic linear-optics quantum computing based on a hybrid approach

Energy Technology Data Exchange (ETDEWEB)

Lee, Seung-Woo; Jeong, Hyunseok [Center for Macroscopic Quantum Control, Department of Physics and Astronomy, Seoul National University, Seoul, 151-742 (Korea, Republic of)

2014-12-04

We suggest a scheme for all-optical quantum computation using hybrid qubits. It enables one to efficiently perform universal linear-optical gate operations in a simple and near-deterministic way using hybrid entanglement as off-line resources.
Force sensing based on coherent quantum noise cancellation in a hybrid optomechanical cavity with squeezed-vacuum injection

Science.gov (United States)

Motazedifard, Ali; Bemani, F.; Naderi, M. H.; Roknizadeh, R.; Vitali, D.

2016-07-01

We propose and analyse a feasible experimental scheme for a quantum force sensor based on the elimination of backaction noise through coherent quantum noise cancellation (CQNC) in a hybrid atom-cavity optomechanical setup assisted with squeezed vacuum injection. The force detector, which allows for a continuous, broadband detection of weak forces well below the standard quantum limit (SQL), is formed by a single optical cavity simultaneously coupled to a mechanical oscillator and to an ensemble of ultracold atoms. The latter acts as a negative-mass oscillator so that atomic noise exactly cancels the backaction noise from the mechanical oscillator due to destructive quantum interference. Squeezed vacuum injection enforces this cancellation and allows sub-SQL sensitivity to be reached in a very wide frequency band, and at much lower input laser powers.
Force sensing based on coherent quantum noise cancellation in a hybrid optomechanical cavity with squeezed-vacuum injection

International Nuclear Information System (INIS)

Motazedifard, Ali; Bemani, F; Naderi, M H; Roknizadeh, R; Vitali, D

2016-01-01

We propose and analyse a feasible experimental scheme for a quantum force sensor based on the elimination of backaction noise through coherent quantum noise cancellation (CQNC) in a hybrid atom-cavity optomechanical setup assisted with squeezed vacuum injection. The force detector, which allows for a continuous, broadband detection of weak forces well below the standard quantum limit (SQL), is formed by a single optical cavity simultaneously coupled to a mechanical oscillator and to an ensemble of ultracold atoms. The latter acts as a negative-mass oscillator so that atomic noise exactly cancels the backaction noise from the mechanical oscillator due to destructive quantum interference. Squeezed vacuum injection enforces this cancellation and allows sub-SQL sensitivity to be reached in a very wide frequency band, and at much lower input laser powers. (paper)

Quantum mechanics with applications to nanotechnology and information science

CERN Document Server

Band, Yehuda B

2013-01-01

Quantum mechanics transcends and supplants classical mechanics at the atomic and subatomic levels. It provides the underlying framework for many subfields of physics, chemistry and materials science, including condensed matter physics, atomic physics, molecular physics, quantum chemistry, particle physics, and nuclear physics. It is the only way we can understand the structure of materials, from the semiconductors in our computers to the metal in our automobiles. It is also the scaffolding supporting much of nanoscience and nanotechnology. The purpose of this book is to present the fundamentals of quantum theory within a modern perspective, with emphasis on applications to nanoscience and nanotechnology, and information-technology. As the frontiers of science have advanced, the sort of curriculum adequate for students in the sciences and engineering twenty years ago is no longer satisfactory today. Hence, the emphasis on new topics that are not included in older reference texts, such as quantum information th...
Quantum mechanics

CERN Document Server

Ghosh, P K

2014-01-01

Quantum mechanics, designed for advanced undergraduate and graduate students of physics, mathematics and chemistry, provides a concise yet self-contained introduction to the formal framework of quantum mechanics, its application to physical problems and the interpretation of the theory. Starting with a review of some of the necessary mathematics, the basic concepts are carefully developed in the text. After building a general formalism, detailed treatment of the standard material - the harmonic oscillator, the hydrogen atom, angular momentum theory, symmetry transformations, approximation methods, identical particle and many-particle systems, and scattering theory - is presented. The concluding chapter discusses the interpretation of quantum mechanics. Some of the important topics discussed in the book are the rigged Hilbert space, deformation quantization, path integrals, coherent states, geometric phases, decoherene, etc. This book is characterized by clarity and coherence of presentation.
Hopping mixed hybrid excitations in multiple composite quantum wire structures

International Nuclear Information System (INIS)

Nguyen Ba An; Tran Thai Hoa

1995-10-01

A structure consisting of N pairs of inorganic semiconductor and organic quantum wires is considered theoretically. In such an isolated pair of wires, while the intrawire coupling forms Wannier-Mott exciton in an inorganic semiconductor quantum wire and Frenkel exciton in an organic one, the interwire coupling gives rise to hybrid excitons residing within the pair. When N pairs of wires are packed together 2N new mixed hybrid modes appear that are the true elementary excitations and can hop throughout the whole structure. Energies and wave functions of such hopping mixed hybrid excitations are derived analytically in detail accounting for the global interwire coupling and the different polarization configurations. (author). 19 refs
Molecular dynamics and Monte Carlo calculations in statistical mechanics

International Nuclear Information System (INIS)

Wood, W.W.; Erpenbeck, J.J.

1976-01-01

Monte Carlo and molecular dynamics calculations on statistical mechanical systems is reviewed giving some of the more significant recent developments. It is noted that the term molecular dynamics refers to the time-averaging technique for hard-core and square-well interactions and for continuous force-law interactions. Ergodic questions, methodology, quantum mechanical, Lorentz, and one-dimensional, hard-core, and square and triangular-well systems, short-range soft potentials, and other systems are included. 268 references
Solvent dielectric effect and side chain mutation on the structural stability of Burkholderia cepacia lipase active site: a quantum mechanical/molecular mechanics study.

Science.gov (United States)

Tahan, A; Monajjemi, M

2011-12-01

Quantum mechanical and molecular dynamics methods were used to analyze the structure and stability of neutral and zwitterionic configurations of the extracted active site sequence from a Burkholderia cepacia lipase, histidyl-seryl-glutamin (His86-Ser87-Gln88) and its mutated form, histidyl-cysteyl-glutamin (His86-Cys87-Gln88) in vacuum and different solvents. The effects of solvent dielectric constant, explicit and implicit water molecules and side chain mutation on the structure and stability of this sequence in both neutral and zwitterionic forms are represented. The quantum mechanics computations represent that the relative stability of zwitterionic and neutral configurations depends on the solvent structure and its dielectric constant. Therefore, in vacuum and the considered non-polar solvents, the neutral form of the interested sequences is more stable than the zwitterionic form, while their zwitterionic form is more stable than the neutral form in the aqueous solution and the investigated polar solvents in most cases. However, on the potential energy surfaces calculated, there is a barrier to proton transfer from the positively charged ammonium group to the negatively charged carboxylat group or from the ammonium group to the adjacent carbonyl oxygen and or from side chain oxygen and sulfur to negatively charged carboxylat group. Molecular dynamics simulations (MD) were also performed by using periodic boundary conditions for the zwitterionic configuration of the hydrated molecules in a box of water molecules. The obtained results demonstrated that the presence of explicit water molecules provides the more compact structures of the studied molecules. These simulations also indicated that side chain mutation and replacement of sulfur with oxygen leads to reduction of molecular flexibility and packing.
Effect of Molecular Weight on the Properties of Liquid Epoxidized Natural Rubber Acrylate (LENRA)/ Silica Hybrid Composites

International Nuclear Information System (INIS)

Eda Yuhana Ariffin; Azizan Ahmad; Dahlan Mohd; Mahathir Mohamed

2011-01-01

This paper reports on the effect of molecular weight on the morphological and mechanical properties of liquid epoxidized natural rubber acrylate (LENRA)/ silica hybrid composites prepared by sol-gel technique. The sol-gel reaction was conducted at different concentration of tetraethyl orthosilicate (TEOS), used as a precursor of silica. TEOS were introduced in 10, 20, 30, 40 and 50 parts per hundred rubber (phr) in the composites. Two different molecular weights of ENR were used to study the effect of molecular weight on the mechanical and morphological properties of the compounds. These compounds were cured by ultraviolet (UV) irradiation. The mechanical properties were studied through pendulum hardness and scratch tests. Higher molecular weight of ENR showed better mechanical properties than lower molecular weight. Transmission electron microscope was used to determine the silica size and to study the distribution and dispersion of the silica particles. High molecular weight showed greater distribution and dispersion of silica particles with diameter of 13 - 256 nm. Morphological and mechanical properties of LENRA/ silica hybrid composites were improved by using high molecular weight of ENR. (author)
Hybrid quantum teleportation: A theoretical model

Energy Technology Data Exchange (ETDEWEB)

Takeda, Shuntaro; Mizuta, Takahiro; Fuwa, Maria; Yoshikawa, Jun-ichi; Yonezawa, Hidehiro; Furusawa, Akira [Department of Applied Physics, School of Engineering, The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-8656 (Japan)

2014-12-04

Hybrid quantum teleportation – continuous-variable teleportation of qubits – is a promising approach for deterministically teleporting photonic qubits. We propose how to implement it with current technology. Our theoretical model shows that faithful qubit transfer can be achieved for this teleportation by choosing an optimal gain for the teleporter’s classical channel.
A hybrid molecularly imprinted polymer coated quantum dot nanocomposite optosensor for highly sensitive and selective determination of salbutamol in animal feeds and meat samples.

Science.gov (United States)

Raksawong, Phannika; Chullasat, Kochaporn; Nurerk, Piyaluk; Kanatharana, Proespichaya; Davis, Frank; Bunkoed, Opas

2017-08-01

A hybrid molecularly imprinted polymer (MIP)-coated quantum dot (QD) nanocomposite was synthesized and applied as a fluorescence probe for the highly sensitive and selective determination of salbutamol. The hybrid MIP-coated QD nanocomposite was synthesized via a copolymerization process in the presence of thioglycolic acid capped CdTe QDs with salbutamol as a template, 3-aminopropyltriethoxysilane as the functional monomer, and tetraethyl orthosilicate as a cross-linker. The optimum molar ratio of template, monomer, and cross-linker was 1:6:20. The fluorescence intensity of the hybrid MIP-coated QDs was efficiently quenched after salbutamol rebound to the recognition sites, as a result of charge transfer from QDs to salbutamol. The synthesized hybrid MIP-coated QD nanocomposite showed high sensitivity and good selectivity toward salbutamol. Under the optimal recognition conditions, the fluorescence intensity was quenched linearly with increasing concentration of salbutamol in the range from 0.10 to 25.0 μg L -1 , with a detection limit of 0.034 μg L -1 . The hybrid optosensor developed was successfully applied in the determination of salbutamol in animal feeds and meat samples. Satisfactory recoveries were obtained in the range from 85% to 98%, with a standard deviation of less than 8%. Furthermore, the accuracy of the hybrid MIP-coated QD nanocomposite was investigated by comparison with a conventional high-performance liquid chromatography method, with the results obtained with two methods agreeing well with each other. The advantages of this sensing method are simplicity, rapidity, cost-effectiveness, high sensitivity, and good selectivity. Graphical Abstract The synthesis of hybrid MIP-coated QDs nanocomposite.
Understand quantum mechanics

International Nuclear Information System (INIS)

Omnes, R.

2000-01-01

The author presents the interpretation of quantum mechanics in a simple and direct way. This book may be considered as a complement of specialized books whose aim is to present the mathematical developments of quantum mechanics. As early as the beginning of quantum theory, Bohr, Heisenberg and Pauli proposed the basis of what is today called the interpretation of Copenhagen. This interpretation is still valid but 2 important discoveries have led to renew some aspects of the interpretation of Copenhagen. The first one was the discovery of the decoherence phenomenon which is responsible for the absence of quantum interferences in the macroscopic world. The second discovery was the achievement of the complete derivation of classical physics from quantum physics, it means that the classical determinism fits in the framework of quantum probabilism. A short summary ends each chapter. (A.C.)
Quantum Transport Through Tunable Molecular Diodes

KAUST Repository

Obodo, Tobechukwu Joshua

2017-07-31

Employing self-interaction corrected density functional theory combined with the non-equilibrium Green\\'s function method, we study the quantum transport through molecules with different numbers of phenyl (donor) and pyrimidinyl (acceptor) rings in order to evaluate the effects of the molecular composition on the transport properties. Excellent agreement with the results of recent experiments addressing the rectification behavior of molecular junctions is obtained, which demonstrates the potential of quantum transport simulations for designing high performance junctions by tuning the molecular specifications.
Quantum Mechanical Study of Atoms and Molecules

Science.gov (United States)

Sahni, R. C.

1961-01-01

This paper, following a brief introduction, is divided into five parts. Part I outlines the theory of the molecular orbital method for the ground, ionized and excited states of molecules. Part II gives a brief summary of the interaction integrals and their tabulation. Part III outlines an automatic program designed for the computation of various states of molecules. Part IV gives examples of the study of ground, ionized and excited states of CO, BH and N2 where the program of automatic computation and molecular integrals have been utilized. Part V enlists some special problems of Molecular Quantum Mechanics are being tackled at New York University.
Introduction to quantum mechanics

CERN Document Server

Phillips, A C

2003-01-01

Introduction to Quantum Mechanics is an introduction to the power and elegance of quantum mechanics. Assuming little in the way of prior knowledge, quantum concepts are carefully and precisely presented, and explored through numerous applications and problems. Some of the more challenging aspects that are essential for a modern appreciation of the subject have been included, but are introduced and developed in the simplest way possible.Undergraduates taking a first course on quantum mechanics will find this text an invaluable introduction to the field and help prepare them for more adv
Lectures on Quantum Mechanics

CERN Document Server

Dirac, Paul Adrien Maurice

1964-01-01

The author of this concise, brilliant series of lectures on mathematical methods in quantum mechanics was one of the shining intellects in the field, winning a Nobel prize in 1933 for his pioneering work in the quantum mechanics of the atom. Beyond that, he developed the transformation theory of quantum mechanics (which made it possible to calculate the statistical distribution of certain variables), was one of the major authors of the quantum theory of radiation, codiscovered the Fermi-Dirac statistics, and predicted the existence of the positron.The four lectures in this book were delivered
Quantum mechanics the theoretical minimum

CERN Document Server

Susskind, Leonard

2014-01-01

From the bestselling author of The Theoretical Minimum, an accessible introduction to the math and science of quantum mechanicsQuantum Mechanics is a (second) book for anyone who wants to learn how to think like a physicist. In this follow-up to the bestselling The Theoretical Minimum, physicist Leonard Susskind and data engineer Art Friedman offer a first course in the theory and associated mathematics of the strange world of quantum mechanics. Quantum Mechanics presents Susskind and Friedman’s crystal-clear explanations of the principles of quantum states, uncertainty and time dependence, entanglement, and particle and wave states, among other topics. An accessible but rigorous introduction to a famously difficult topic, Quantum Mechanics provides a tool kit for amateur scientists to learn physics at their own pace.
Relativistic Quantum Mechanics

International Nuclear Information System (INIS)

Antoine, J-P

2004-01-01

The aim of relativistic quantum mechanics is to describe the finer details of the structure of atoms and molecules, where relativistic effects become nonnegligible. It is a sort of intermediate realm, between the familiar nonrelativistic quantum mechanics and fully relativistic quantum field theory, and thus it lacks the simplicity and elegance of both. Yet it is a necessary tool, mostly for quantum chemists. Pilkuhn's book offers to this audience an up-to-date survey of these methods, which is quite welcome since most previous textbooks are at least ten years old. The point of view of the author is to start immediately in the relativistic domain, following the lead of Maxwell's equations rather than classical mechanics, and thus to treat the nonrelativistic version as an approximation. Thus Chapter 1 takes off from Maxwell's equations (in the noncovariant Coulomb gauge) and gradually derives the basic aspects of Quantum Mechanics in a rather pedestrian way (states and observables, Hilbert space, operators, quantum measurement, scattering,. Chapter 2 starts with the Lorentz transformations, then continues with the Pauli spin equation and the Dirac equation and some of their applications (notably the hydrogen atom). Chapter 3 is entitled 'Quantum fields and particles', but falls short of treating quantum field theory properly: only creation/annihilation operators are considered, for a particle in a box. The emphasis is on two-electron states (the Pauli principle, the Foldy--Wouthuysen elimination of small components of Dirac spinors, Breit projection operators. Chapter 4 is devoted to scattering theory and the description of relativistic bound states. Chapter 5, finally, covers hyperfine interactions and radiative corrections. As we said above, relativistic quantum mechanics is by nature limited in scope and rather inelegant and Pilkuhn's book is no exception. The notation is often heavy (mostly noncovariant) and the mathematical level rather low. The central topic
Density functional theory and quantum mechanics/molecular mechanics study of cysteine protease inhibition by nitrile-based inhibitors.

Directory of Open Access Journals (Sweden)

Sam P De Visser

2013-12-01

Full Text Available Cysteine protease enzymes are important for human physiology and catalyze key protein degradation pathways. These enzymes react via a nucleophilic reaction mechanism that involves a cysteine residue and the proton of a proximal histidine. Particularly efficient inhibitors of these enzymes are nitrile-based, however, the details of the catalytic reaction mechanism currently are poorly understood. To gain further insight into the inhibition of these molecules, we have performed a combined density functional theory and quantum mechanics/molecular mechanics study on the reaction of a nitrile-based inhibitor with the enzyme active site amino acids. We show here that small perturbations to the inhibitor structure can have dramatic effects on the catalysis and inhibition processes. Thus, we investigated a range of inhibitor templates and show that specific structural changes reduce the inhibitory efficiency by several orders of magnitude. Moreover, as the reaction takes place on a polar surface, we find strong differences between the DFT and QM/MM calculated energetics. In particular, the DFT model led to dramatic distortions from the starting structure and the convergence to a structure that would not fit the enzyme active site. In the subsequent QM/MM study we investigated the use of mechanical versus electronic embedding on the kinetics, thermodynamics and geometries along the reaction mechanism. We find minor effects on the kinetics of the reaction but large geometric and thermodynamics differences as a result of inclusion of electronic embedding corrections. The work here highlights the importance of model choice in the investigation of this biochemical reaction mechanism.
Quantum Interference in the Longitudinal Oscillations of the Total Spin of a Dimeric Molecular Nanomagnet

Science.gov (United States)

Ramsey, Christopher; Del Barco, Enrique; Hill, Stephen; Shah, Sonali; Beedle, Christopher; Hendrickson, David

2008-03-01

The synthetic flexibility of molecular magnets allows one to systematically produce samples with desirable properties such as those with entangled spin states for implementation in quantum logic gates. Here we report direct evidence of quantum oscillations of the total spin length of a dimeric molecular nanomagnet through the observation of quantum interference associated with tunneling trajectories between states having different spin quantum numbers. As we outline, this is a consequence of the unique characteristics of a molecular Mn12 wheel which behaves as a (weak) ferromagnetic exchange-coupled molecular dimer: each half of the molecule acts as a single-molecule magnet (SMM), while the weak coupling between the two halves gives rise to an additional internal spin degree of freedom within the molecule, namely that its total spin may fluctuate. This extra degree of freedom accounts for several magnetization tunneling resonances that cannot be explained within the usual giant spin approximation. More importantly, the observation of quantum interference provides unambiguous evidence for the quantum mechanical superposition involving entangled states of both halves of the wheel.
On the existence of the H3 tautomer of adenine in aqueous solution. Rationalizations based on hybrid quantum mechanics/molecular mechanics predictions

DEFF Research Database (Denmark)

Aidas, Kestutis; Mikkelsen, Kurt V; Kongsted, Jacob

2010-01-01

The (15)N NMR spectrum of adenine in aqueous solution has been modeled using high-level combined density functional theory/molecular mechanics techniques coupled to a dynamical averaging scheme. The explicit consideration of the three lowest-energy tautomers of adenine-H9, H7 and H3-allows...
EDITORIAL: Focus on Mechanical Systems at the Quantum Limit FOCUS ON MECHANICAL SYSTEMS AT THE QUANTUM LIMIT

Science.gov (United States)

Aspelmeyer, Markus; Schwab, Keith

2008-09-01

diverse backgrounds and approaches of the researchers. As diverse as the approaches are the manifold of goals and perspectives for operating mechanical systems close to or within the quantum regime. Already now, nanomechanical sensors achieve single-molecule mass detection and magnetic resonance force detection from single-electron spins although they are operated far from quantum. Quantum-limited mechanical devices promise a new technology with hitherto unachieved performance for high-resolution sensing. This is also of high relevance for macroscopic mechanical resonators used in gravitational wave detectors. Furthermore, the increasing capability to couple mechanical modes to individual quantum systems raises the interesting question of whether mechanics can serve as a quantum bus in hybrid implementations of quantum information processing. Finally, the possibility of generating quantum superposition states that involve displacements of a massive macroscopic object (such as the center of mass of a mechanical beam) provides a completely new parameter regime for testing quantum theory over the amazing range from nanomechanical objects of several picograms up to gram-scale mirrors used in gravitational wave interferometers. We are looking forward to these fascinating developments! This Focus Issue is intended to highlight the present status of the field and to provide both introduction and motivation for students and researchers who want to get familiar with this exciting area or even want to join it. It also complements the conference activities of our community during the last year, where a series of dedicated invited sessions at several international conferences (APS March Meeting 2008, CLEO/QELS 2008, OSA Frontiers in Optics 2008, PQE 2008/2009 etc) culminated in the first Gordon Conference on 'Mechanical Systems at the Quantum Limit'. Given the fast development of the field it was not surprising to see that during the collection of the following contributions new
Mechanically-competent and cytocompatible polycaprolactone-borophosphosilicate hybrid biomaterials.

Science.gov (United States)

Mondal, Dibakar; Dixon, S Jeffrey; Mequanint, Kibret; Rizkalla, Amin S

2017-11-01

Organic-inorganic class II hybrid materials have domain sizes at the molecular level and chemical bonding between the organic and inorganic phases. We have previously reported the synthesis of class II hybrid biomaterials from alkoxysilane-functionalized polycaprolactone (PCL) and borophosphosilicate (B 2 O 3 -P 2 O 5 -SiO 2 ) glass (BPSG) through a non-aqueous sol-gel process. In the present study, the mechanical properties and degradability of these PCL/BPSG hybrid biomaterials were studied and compared to those of their conventional composite counterparts. The compressive strength, modulus and toughness of the hybrid biomaterials were significantly greater compared to the conventional composites, likely due to the covalent bonding between the organic and inorganic phases. A hybrid biomaterial (50wt% PCL and 50wt% BPSG) exhibited compressive strength, modulus and toughness values of 32.2 ± 3.5MPa, 573 ± 85MPa and 1.54 ± 0.03MPa, respectively; whereas the values for composite of similar composition were 18.8 ± 1.6MPa, 275 ± 28MPa and 0.76 ± 0.03MPa, respectively. Degradation in phosphate-buffered saline was slower for hybrid biomaterials compared to their composite counterparts. Thus, these hybrid materials possess superior mechanical properties and more controlled degradation characteristics compared to their corresponding conventional composites. To assess in vitro cytocompatibility, MC3T3-E1 pre-osteoblastic cells were seeded onto the surfaces of hybrid biomaterials and polycaprolactone (control). Compared to polycaprolactone, cells on the hybrid material displayed enhanced spreading, focal adhesion formation, and cell number, consistent with excellent cytocompatibility. Thus, based on their mechanical properties, degradability and cytocompatibility, these novel biomaterials have potential for use as scaffolds in bone tissue engineering and related applications. Copyright © 2017. Published by Elsevier Ltd.

Molecular physics and chemistry applications of quantum Monte Carlo

International Nuclear Information System (INIS)

Reynolds, P.J.; Barnett, R.N.; Hammond, B.L.; Lester, W.A. Jr.

1985-09-01

We discuss recent work with the diffusion quantum Monte Carlo (QMC) method in its application to molecular systems. The formal correspondence of the imaginary time Schroedinger equation to a diffusion equation allows one to calculate quantum mechanical expectation values as Monte Carlo averages over an ensemble of random walks. We report work on atomic and molecular total energies, as well as properties including electron affinities, binding energies, reaction barriers, and moments of the electronic charge distribution. A brief discussion is given on how standard QMC must be modified for calculating properties. Calculated energies and properties are presented for a number of molecular systems, including He, F, F - , H 2 , N, and N 2 . Recent progress in extending the basic QMC approach to the calculation of ''analytic'' (as opposed to finite-difference) derivatives of the energy is presented, together with an H 2 potential-energy curve obtained using analytic derivatives. 39 refs., 1 fig., 2 tabs
Quantum mechanics theory and experiment

CERN Document Server

Beck, Mark

2012-01-01

This textbook presents quantum mechanics at the junior/senior undergraduate level. It is unique in that it describes not only quantum theory, but also presents five laboratories that explore truly modern aspects of quantum mechanics. These laboratories include "proving" that light contains photons, single-photon interference, and tests of local realism. The text begins by presenting the classical theory of polarization, moving on to describe the quantum theory of polarization. Analogies between the two theories minimize conceptual difficulties that students typically have when first presented with quantum mechanics. Furthermore, because the laboratories involve studying photons, using photon polarization as a prototypical quantum system allows the laboratory work to be closely integrated with the coursework. Polarization represents a two-dimensional quantum system, so the introduction to quantum mechanics uses two-dimensional state vectors and operators. This allows students to become comfortable with the mat...
Three-space from quantum mechanics

International Nuclear Information System (INIS)

Chew, G.F.; Stapp, H.P.

1988-01-01

We formulate a discrete quantum-mechanical precursor to spacetime geometry. The objective is to provide the foundation for a quantum mechanics that is rooted exclusively in quantum-mechanical concepts, with all classical features, including the three-dimensional spatial continuum, emerging dynamically
Cooling mechanical motion via vacuum effect of an ensemble of quantum emitters.

Science.gov (United States)

Nie, Wenjie; Chen, Aixi; Lan, Yueheng

2015-11-30

We design a hybrid optomechanical setup, in which an ensemble of quantum emitters is coupled with a movable mirror through vacuum interaction. The optical cavity is driven along with the quantum emitters and therefore the coupling between the cavity field and the ensemble determines the dynamics of the coupled system. In particular, we investigated the influence of the vacuum coupling strength on the effective frequency and the effective damping rate of the movable mirror, which shows that the vacuum interaction enhances greatly the effective damping rate. Further, the cooling characteristics of the mechanical resonator is analyzed in detail by counting the effective phonon number in the mirror's motion. It is found that the ground-state cooling of the mechanical motion can be approached in the bad cavity limit when the vacuum coupling is included. The dependence of the cooling of the mechanical motion on the parameters of the cavity and the quantum emitter is investigated in detail numerically.
The essentials of quantum mechanics

International Nuclear Information System (INIS)

Omnes, R.

2006-09-01

This book is an introduction to quantum mechanics, the author explains the foundation, interpretation and today limits of this science. The consequences of quantum concepts are reviewed through the lens of recent experimental data. In that way, issues like wave-particle duality, uncertainty principle, decoherence, relationship with classical mechanics or the unicity of reality, issues that were difficult to grasp before, appear now clearer. The book has been divided into 8 chapters: 1) possibility and chance, 2) quantum formalism, 3) fundamental quantum concepts, 4) how to deal with quantum mechanics, 5) decoherence theory, 6) the quantum logic system, 7) the emergence of classical physics, and 8) quantum measurements. (A.C.)
Quantum molecular dynamics of methyl rotors in peptide links

International Nuclear Information System (INIS)

Del-Mar, Jon

2002-01-01

A particles wavefunction extends beyond the classically accessible regions of the potential energy surface. Quantum mechanical tunnelling is the result of this partial delocalisation, which enables the surpassing of classically inaccessible potential barriers. A particles mass is an important aspect, reflecting the tunnelling probability; a consequence of this is that a proton is ideally suited to this behaviour. Symmetrical molecular rotors such as Ch 3 provide a clear example of quantum mechanical tunnelling, seen in their motional spectrum. The advantage of the methyl rotor is that it's found in a wide range of organic compounds, giving a wide range in hindering potentials. It is effectively a proton rotor, and is easily observed using techniques such as Nuclear Magnetic Resonance (NMR), and Inelastic Neutron Scattering (INS). Both NMR and INS techniques are sensitive to molecular motion, and as they measure the tunnel frequencies in different energy windows, are complementary. Of central importance to many biological processes and structures is the peptide unit, -CONH-. Of particular significance are the intermolecular networks that are often formed by the NHO hydrogen bonds, the peptide links. The molecules were chosen for the research in this thesis to form a tractable model for polypeptides and alpha-helix proteins. Methyl rotor tunnelling frequencies have been used, which are very sensitive to the potential energy surface, as a probe of the electronic and molecular structure associated with the peptide links. Quantum chemistry calculations were then utilized to connect experiments to theory to learn about the hydrogen bond. (author)
The emerging quantum the physics behind quantum mechanics

CERN Document Server

Pena, Luis de la; Valdes-Hernandez, Andrea

2014-01-01

This monograph presents the latest findings from a long-term research project intended to identify the physics behind Quantum Mechanics. A fundamental theory for quantum mechanics is constructed from first physical principles, revealing quantization as an emergent phenomenon arising from a deeper stochastic process. As such, it offers the vibrant community working on the foundations of quantum mechanics an alternative contribution open to discussion. The book starts with a critical summary of the main conceptual problems that still beset quantum mechanics. The basic consideration is then introduced that any material system is an open system in permanent contact with the random zero-point radiation field, with which it may reach a state of equilibrium. Working from this basis, a comprehensive and self-consistent theoretical framework is then developed. The pillars of the quantum-mechanical formalism are derived, as well as the radiative corrections of nonrelativistic QED, while revealing the underlying physi...
Supersymmetry and quantum mechanics

International Nuclear Information System (INIS)

Cooper, F.; Sukhatme, U.

1995-01-01

In the past ten years, the ideas of supersymmetry have been profitably applied to many nonrelativistic quantum mechanical problems. In particular, there is now a much deeper understanding of why certain potentials are analytically solvable and an array of powerful new approximation methods for handling potentials which are not exactly solvable. In this report, we review the theoretical formulation of supersymmetric quantum mechanics and discuss many applications. Exactly solvable potentials can be understood in terms of a few basic ideas which include supersymmetric partner potentials, shape invariance and operator transformations. Familiar solvable potentials all have the property of shape invariance. We describe new exactly solvable shape invariant potentials which include the recently discovered self-similar potentials as a special case. The connection between inverse scattering, isospectral potentials and supersymmetric quantum mechanics is discussed and multi-soliton solutions of the KdV equation are constructed. Approximation methods are also discussed within the framework of supersymmetric quantum mechanics and in particular it is shown that a supersymmetry inspired WKB approximation is exact for a class of shape invariant potentials. Supersymmetry ideas give particularly nice results for the tunneling rate in a double well potential and for improving large N expansions. We also discuss the problem of a charged Dirac particle in an external magnetic field and other potentials in terms of supersymmetric quantum mechanics. Finally, we discuss structures more general than supersymmetric quantum mechanics such as parasupersymmetric quantum mechanics in which there is a symmetry between a boson and a para-fermion of order p. ((orig.))
Bananaworld quantum mechanics for primates

CERN Document Server

Bub, Jeffrey

2016-01-01

What on earth do bananas have to do with quantum mechanics? From a modern perspective, quantum mechanics is about strangely counterintuitive correlations between separated systems, which can be exploited in feats like quantum teleportation, unbreakable cryptographic schemes, and computers with enormously enhanced computing power. Schro?dinger coined the term "entanglement" to describe these bizarre correlations. Bananaworld -- an imaginary island with "entangled" bananas -- brings to life the fascinating discoveries of the new field of quantum information without the mathematical machinery of quantum mechanics. The connection with quantum correlations is fully explained in sections written for the non-physicist reader with a serious interest in understanding the mysteries of the quantum world. The result is a subversive but entertaining book that is accessible and interesting to a wide range of readers, with the novel thesis that quantum mechanics is about the structure of information. What we have discovered...
Physics: quantum mechanics

International Nuclear Information System (INIS)

Basdevant, J.L.

1983-01-01

From important experiment descriptions (sometimes, intentionally simplified), the essential concepts in Quantum Mechanics are first introduced. Wave function notion is described, Schroedinger equation is established, and, after applications rich in physical signification, quantum state and Hilbert space formalism are introduced, which will help to understand many essential phenomena. Then the quantum mechanic general formulation is written and some important consequences are deduced. This formalism is applied to a simple physical problem series (angular momentum, hydrogen atom, etc.) aiming at assimilating the theory operation and its application [fr
Enhanced Magnetoresistance in Molecular Junctions by Geometrical Optimization of Spin-Selective Orbital Hybridization.

Science.gov (United States)

Rakhmilevitch, David; Sarkar, Soumyajit; Bitton, Ora; Kronik, Leeor; Tal, Oren

2016-03-09

Molecular junctions based on ferromagnetic electrodes allow the study of electronic spin transport near the limit of spintronics miniaturization. However, these junctions reveal moderate magnetoresistance that is sensitive to the orbital structure at their ferromagnet-molecule interfaces. The key structural parameters that should be controlled in order to gain high magnetoresistance have not been established, despite their importance for efficient manipulation of spin transport at the nanoscale. Here, we show that single-molecule junctions based on nickel electrodes and benzene molecules can yield a significant anisotropic magnetoresistance of up to ∼200% near the conductance quantum G0. The measured magnetoresistance is mechanically tuned by changing the distance between the electrodes, revealing a nonmonotonic response to junction elongation. These findings are ascribed with the aid of first-principles calculations to variations in the metal-molecule orientation that can be adjusted to obtain highly spin-selective orbital hybridization. Our results demonstrate the important role of geometrical considerations in determining the spin transport properties of metal-molecule interfaces.
Quantum mechanics

International Nuclear Information System (INIS)

Basdevant, J.L.; Dalibard, J.; Joffre, M.

2008-01-01

All physics is quantum from elementary particles to stars and to the big-bang via semi-conductors and chemistry. This theory is very subtle and we are not able to explain it without the help of mathematic tools. This book presents the principles of quantum mechanics and describes its mathematical formalism (wave function, Schroedinger equation, quantum operators, spin, Hamiltonians, collisions,..). We find numerous applications in the fields of new technologies (maser, quantum computer, cryptography,..) and in astrophysics. A series of about 90 exercises with their answers is included. This book is based on a physics course at a graduate level. (A.C.)
Multi-functional quantum router using hybrid opto-electromechanics

Science.gov (United States)

Ma, Peng-Cheng; Yan, Lei-Lei; Chen, Gui-Bin; Li, Xiao-Wei; Liu, Shu-Jing; Zhan, You-Bang

2018-03-01

Quantum routers engineered with multiple frequency bands play a key role in quantum networks. We propose an experimentally accessible scheme for a multi-functional quantum router, using photon-phonon conversion in a hybrid opto-electromechanical system. Our proposed device functions as a bidirectional, tunable multi-channel quantum router, and demonstrates the possibility to route single optical photons bidirectionally and simultaneously to three different output ports, by adjusting the microwave power. Further, the device also behaves as an interswitching unit for microwave and optical photons, yielding probabilistic routing of microwave (optical) signals to optical (microwave) outports. With respect to potential application, we verify the insignificant influence from vacuum and thermal noises in the performance of the router under cryogenic conditions.
Substrate binding and catalytic mechanism in phospholipase C from Bacillus cereus. a molecular mechanics and molecular dynamics study

DEFF Research Database (Denmark)

da Graça Thrige, D; Buur, J R; Jørgensen, Flemming Steen

1997-01-01

cereus including a docked substrate molecule was subjected to a stepwise molecular mechanics energy minimization. Second, the location of the nucleophilic water molecule in the active site of the fully relaxed enzyme-substrate complex was determined by evaluation of nonbonded interaction energies between...... water molecule was verified during a 100 ps molecular dynamics simulation. During the simulation the substrate undergoes a conformational change, but retains its localization in the active site. The contacts between the enzyme, the substrate, and the nucleophilic water molecule display some fluctuations...... the strong electrostatic interactions in the active site realistically during energy minimization, delocalization of the charges from the three zinc ions was considered. Therefore, quantum mechanics calculations on the zinc ions and the zinc-coordinating residues were carried out prior to the molecular...
Conceptual foundations of quantum mechanics

International Nuclear Information System (INIS)

Shimony, A.

1989-01-01

Radical innovation in the quantum mechanical framework such as objective indefiniteness, objective chance, objective probability, potentiality, entanglement and quantum nonlocality are discussed and related to the standard formalism. Examples are given which though problematic in classical mechanics are simply explained with these new concepts. Evidence is presented that the conceptual innovations of quantum mechanics cannot be separated from its predictive power. Proposals for solving ''the reduction of the wave packet'' anomaly are presented. Further radical innovations in quantum mechanics are anticipated. (U.K.)
Quantum mechanics. 2. printing (paperback).

International Nuclear Information System (INIS)

Lipkin, H.J.

1986-01-01

Intended for a first year graduate course in quantum mechanics, this collection of topics can also be considered as a set of self-contained 'monographs for pedestrians' on the Moessbauer effect, many-body quantum mechanics, kaon physics, scattering theory, Feynman diagrams, symmetries and relativistic quantum mechanics. (Auth.)
Density functional representation of quantum chemistry. II. Local quantum field theories of molecular matter in terms of the charge density operator do not work

International Nuclear Information System (INIS)

Primas, H.; Schleicher, M.

1975-01-01

A comprehensive review of the attempts to rephrase molecular quantum mechanics in terms of the particle density operator and the current density or phase density operator is given. All pertinent investigations which have come to attention suffer from severe mathematical inconsistencies and are not adequate to the few-body problem of quantum chemistry. The origin of the failure of these attempts is investigated, and it is shown that a realization of a local quantum field theory of molecular matter in terms of observables would presuppose the solution of many highly nontrivial mathematical problems
Questioning quantum mechanics

Science.gov (United States)

Frappier, Mélanie

2018-03-01

A century after its inception, quantum mechanics continues to puzzle us with dead-and-alive cats, waves "collapsing" into particles, and "spooky action at a distance." In his first book, What Is Real?, science writer and astrophysicist Adam Becker sets out to explore why the physics community is still arguing today about quantum mechanics's true meaning.
Molecular quantum mechanical gradients within the polarizable embedding approach—Application to the internal vibrational Stark shift of acetophenone

International Nuclear Information System (INIS)

List, Nanna Holmgaard; Jensen, Hans Jørgen Aagaard; Kongsted, Jacob; Beerepoot, Maarten T. P.; Gao, Bin; Ruud, Kenneth; Olsen, Jógvan Magnus Haugaard

2015-01-01

We present an implementation of analytical quantum mechanical molecular gradients within the polarizable embedding (PE) model to allow for efficient geometry optimizations and vibrational analysis of molecules embedded in large, geometrically frozen environments. We consider a variational ansatz for the quantum region, covering (multiconfigurational) self-consistent-field and Kohn–Sham density functional theory. As the first application of the implementation, we consider the internal vibrational Stark effect of the C=O group of acetophenone in different solvents and derive its vibrational linear Stark tuning rate using harmonic frequencies calculated from analytical gradients and computed local electric fields. Comparisons to PE calculations employing an enlarged quantum region as well as to a non-polarizable embedding scheme show that the inclusion of mutual polarization between acetophenone and water is essential in order to capture the structural modifications and the associated frequency shifts observed in water. For more apolar solvents, a proper description of dispersion and exchange–repulsion becomes increasingly important, and the quality of the optimized structures relies to a larger extent on the quality of the Lennard-Jones parameters
Molecular quantum mechanical gradients within the polarizable embedding approach—Application to the internal vibrational Stark shift of acetophenone

Energy Technology Data Exchange (ETDEWEB)

List, Nanna Holmgaard, E-mail: nhl@sdu.dk; Jensen, Hans Jørgen Aagaard; Kongsted, Jacob [Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, Campusvej 55, Odense M, Odense DK-5230 Denmark (Denmark); Beerepoot, Maarten T. P.; Gao, Bin; Ruud, Kenneth [Centre for Theoretical and Computational Chemistry, Department of Chemistry, University of Tromsø–The Arctic University of Norway, N-9037 Tromsø (Norway); Olsen, Jógvan Magnus Haugaard [Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, Campusvej 55, Odense M, Odense DK-5230 Denmark (Denmark); Laboratory of Computational Chemistry and Biochemistry, Ecole Polytechnique Fédérale de Lausanne, CH-1015 Lausanne (Switzerland)

2015-01-21

We present an implementation of analytical quantum mechanical molecular gradients within the polarizable embedding (PE) model to allow for efficient geometry optimizations and vibrational analysis of molecules embedded in large, geometrically frozen environments. We consider a variational ansatz for the quantum region, covering (multiconfigurational) self-consistent-field and Kohn–Sham density functional theory. As the first application of the implementation, we consider the internal vibrational Stark effect of the C=O group of acetophenone in different solvents and derive its vibrational linear Stark tuning rate using harmonic frequencies calculated from analytical gradients and computed local electric fields. Comparisons to PE calculations employing an enlarged quantum region as well as to a non-polarizable embedding scheme show that the inclusion of mutual polarization between acetophenone and water is essential in order to capture the structural modifications and the associated frequency shifts observed in water. For more apolar solvents, a proper description of dispersion and exchange–repulsion becomes increasingly important, and the quality of the optimized structures relies to a larger extent on the quality of the Lennard-Jones parameters.

Learning quantum field theory from elementary quantum mechanics

International Nuclear Information System (INIS)

Gosdzinsky, P.; Tarrach, R.

1991-01-01

The study of the Dirac delta potentials in more than one dimension allows the introduction within the framework of elementary quantum mechanics of many of the basic concepts of modern quantum field theory: regularization, renormalization group, asymptotic freedom, dimensional transmutation, triviality, etc. It is also interesting, by itself, as a nonstandard quantum mechanical problem
Multi-level quantum mechanics theories and molecular mechanics study of the double-inversion mechanism of the F- + CH3I reaction in aqueous solution.

Science.gov (United States)

Liu, Peng; Zhang, Jingxue; Wang, Dunyou

2017-06-07

A double-inversion mechanism of the F - + CH 3 I reaction was discovered in aqueous solution using combined multi-level quantum mechanics theories and molecular mechanics. The stationary points along the reaction path show very different structures to the ones in the gas phase due to the interactions between the solvent and solute, especially strong hydrogen bonds. An intermediate complex, a minimum on the potential of mean force, was found to serve as a connecting-link between the abstraction-induced inversion transition state and the Walden-inversion transition state. The potentials of mean force were calculated with both the DFT/MM and CCSD(T)/MM levels of theory. Our calculated free energy barrier of the abstraction-induced inversion is 69.5 kcal mol -1 at the CCSD(T)/MM level of theory, which agrees with the one at 72.9 kcal mol -1 calculated using the Born solvation model and gas-phase data; and our calculated free energy barrier of the Walden inversion is 24.2 kcal mol -1 , which agrees very well with the experimental value at 25.2 kcal mol -1 in aqueous solution. The calculations show that the aqueous solution makes significant contributions to the potentials of mean force and exerts a big impact on the molecular-level evolution along the reaction pathway.
Restrained Proton Indicator in Combined Quantum-Mechanics/Molecular-Mechanics Dynamics Simulations of Proton Transfer through a Carbon Nanotube.

Science.gov (United States)

Duster, Adam W; Lin, Hai

2017-09-14

Recently, a collective variable "proton indicator" was purposed for tracking an excess proton solvated in bulk water in molecular dynamics simulations. In this work, we demonstrate the feasibility of utilizing the position of this proton indicator as a reaction coordinate to model an excess proton migrating through a hydrophobic carbon nanotube in combined quantum-mechanics/molecular-mechanics simulations. Our results indicate that applying a harmonic restraint to the proton indicator in the bulk solvent near the nanotube pore entrance leads to the recruitment of water molecules into the pore. This is consistent with an earlier study that employed a multistate empirical valence bond potential and a different representation (center of excess charge) of the proton. We attribute this water recruitment to the delocalized nature of the solvated proton, which prefers to be in high-dielectric bulk solvent. While water recruitment into the pore is considered an artifact in the present simulations (because of the artificially imposed restraint on the proton), if the proton were naturally restrained, it could assist in building water wires prior to proton transfer through the pore. The potential of mean force for a proton translocation through the water-filled pore was computed by umbrella sampling, where the bias potentials were applied to the proton indicator. The free energy curve and barrier heights agree reasonably with those in the literature. The results suggest that the proton indicator can be used as a reaction coordinate in simulations of proton transport in confined environments.
Non-relativistic quantum mechanics

CERN Document Server

Puri, Ravinder R

2017-01-01

This book develops and simplifies the concept of quantum mechanics based on the postulates of quantum mechanics. The text discusses the technique of disentangling the exponential of a sum of operators, closed under the operation of commutation, as the product of exponentials to simplify calculations of harmonic oscillator and angular momentum. Based on its singularity structure, the Schrödinger equation for various continuous potentials is solved in terms of the hypergeometric or the confluent hypergeometric functions. The forms of the potentials for which the one-dimensional Schrödinger equation is exactly solvable are derived in detail. The problem of identifying the states of two-level systems which have no classical analogy is addressed by going beyond Bell-like inequalities and separability. The measures of quantumness of mutual information in two two-level systems is also covered in detail. Offers a new approach to learning quantum mechanics based on the history of quantum mechanics and its postu...
Control of DNA hybridization by photoswitchable molecular glue.

Science.gov (United States)

Dohno, Chikara; Nakatani, Kazuhiko

2011-12-01

Hybridization of DNA is one of the most intriguing events in molecular recognition and is essential for living matter to inherit life beyond generations. In addition to the function of DNA as genetic material, DNA hybridization is a key to control the function of DNA-based materials in nanoscience. Since the hybridization of two single stranded DNAs is a thermodynamically favorable process, dissociation of the once formed DNA duplex is normally unattainable under isothermal conditions. As the progress of DNA-based nanoscience, methodology to control the DNA hybridization process has become increasingly important. Besides many reports using the chemically modified DNA for the regulation of hybridization, we focused our attention on the use of a small ligand as the molecular glue for the DNA. In 2001, we reported the first designed molecule that strongly and specifically bound to the mismatched base pairs in double stranded DNA. Further studies on the mismatch binding molecules provided us a key discovery of a novel mode of the binding of a mismatch binding ligand that induced the base flipping. With these findings we proposed the concept of molecular glue for DNA for the unidirectional control of DNA hybridization and, eventually photoswitchable molecular glue for DNA, which enabled the bidirectional control of hybridization under photoirradiation. In this tutorial review, we describe in detail how we integrated the mismatch binding ligand into photoswitchable molecular glue for DNA, and the application and perspective in DNA-based nanoscience.
Chloride Ion Transport by the E. coli CLC Cl-/H+ Antiporter: A Combined Quantum-Mechanical and Molecular-Mechanical Study.

Science.gov (United States)

Wang, Chun-Hung; Duster, Adam W; Aydintug, Baris O; Zarecki, MacKenzie G; Lin, Hai

2018-01-01

We performed steered molecular dynamics (SMD) and umbrella sampling simulations of Cl - ion migration through the transmembrane domain of a prototypical E. coli CLC Cl - /H + antiporter by employing combined quantum-mechanical (QM) and molecular-mechanical (MM) calculations. The SMD simulations revealed interesting conformational changes of the protein. While no large-amplitude motions of the protein were observed during pore opening, the side chain rotation of the protonated external gating residue Glu148 was found to be critical for full access of the channel entrance by Cl - . Moving the anion into the external binding site (S ext ) induced small-amplitude shifting of the protein backbone at the N-terminal end of helix F. As Cl - traveled through the pore, rigid-body swinging motions of helix R separated it from helix D. Helix R returned to its original position once Cl - exited the channel. Population analysis based on polarized wavefunction from QM/MM calculations discovered significant (up to 20%) charge loss for Cl - along the ion translocation pathway inside the pore. The delocalized charge was redistributed onto the pore residues, especially the functional groups containing π bonds (e.g., the Tyr445 side chain), while the charges of the H atoms coordinating Cl - changed almost negligibly. Potentials of mean force computed from umbrella sampling at the QM/MM and MM levels both displayed barriers at the same locations near the pore entrance and exit. However, the QM/MM PMF showed higher barriers (~10 kcal/mol) than the MM PMF (~2 kcal/mol). Binding energy calculations indicated that the interactions between Cl - and certain pore residues were overestimated by the semi-empirical PM3 Hamiltonian and underestimated by the CHARMM36 force fields, both of which were employed in the umbrella sampling simulations. In particular, CHARMM36 underestimated binding interactions for the functional groups containing π bonds, missing the stabilizations of the Cl - ion due
Chloride Ion Transport by the E. coli CLC Cl−/H+ Antiporter: A Combined Quantum-Mechanical and Molecular-Mechanical Study

Directory of Open Access Journals (Sweden)

Chun-Hung Wang

2018-03-01

Full Text Available We performed steered molecular dynamics (SMD and umbrella sampling simulations of Cl− ion migration through the transmembrane domain of a prototypical E. coli CLC Cl−/H+ antiporter by employing combined quantum-mechanical (QM and molecular-mechanical (MM calculations. The SMD simulations revealed interesting conformational changes of the protein. While no large-amplitude motions of the protein were observed during pore opening, the side chain rotation of the protonated external gating residue Glu148 was found to be critical for full access of the channel entrance by Cl−. Moving the anion into the external binding site (Sext induced small-amplitude shifting of the protein backbone at the N-terminal end of helix F. As Cl− traveled through the pore, rigid-body swinging motions of helix R separated it from helix D. Helix R returned to its original position once Cl− exited the channel. Population analysis based on polarized wavefunction from QM/MM calculations discovered significant (up to 20% charge loss for Cl− along the ion translocation pathway inside the pore. The delocalized charge was redistributed onto the pore residues, especially the functional groups containing π bonds (e.g., the Tyr445 side chain, while the charges of the H atoms coordinating Cl− changed almost negligibly. Potentials of mean force computed from umbrella sampling at the QM/MM and MM levels both displayed barriers at the same locations near the pore entrance and exit. However, the QM/MM PMF showed higher barriers (~10 kcal/mol than the MM PMF (~2 kcal/mol. Binding energy calculations indicated that the interactions between Cl− and certain pore residues were overestimated by the semi-empirical PM3 Hamiltonian and underestimated by the CHARMM36 force fields, both of which were employed in the umbrella sampling simulations. In particular, CHARMM36 underestimated binding interactions for the functional groups containing π bonds, missing the stabilizations of
Chloride Ion Transport by the E. coli CLC Cl–/H+ Antiporter: A Combined Quantum-Mechanical and Molecular-Mechanical Study

Science.gov (United States)

Wang, Chun-Hung; Duster, Adam W.; Aydintug, Baris O.; Zarecki, MacKenzie G.; Lin, Hai

2018-03-01

We performed steered molecular dynamics (SMD) and umbrella sampling simulations of Cl– ion migration through the transmembrane domain of a prototypical E. coli CLC Cl–/H+ antiporter employing combined quantum-mechanical (QM) and molecular-mechanical (MM) calculations. The SMD simulations revealed interesting conformational changes of the protein. While no large-amplitude motions of the protein were observed during pore opening, the side chain rotation of the protonated external gating residue Glu148 was found critical to full access of the channel entrance by Cl–. Moving the anion into the external binding site (Sext) induced small-amplitude shifting of the protein backbone at the N-terminal end of helix F. As Cl– travelled through the pore, rigid-body swinging motions of helix R separated it from helix D. Helix R returned to its original position once Cl– exited the channel. Population analysis based on polarized wavefunction from QM/MM calculations discovered significant (up to 20%) charge loss for Cl– along the ion translocation pathway inside the pore. The delocalized charge was redistributed onto the pore residues, especially the functional groups containing pi bonds (e.g. the Tyr445 side chain), while the charges of the H atoms coordinating Cl– changed almost negligibly. Potentials of mean force computed from umbrella sampling at the QM/MM and MM levels both displayed barriers at the same locations near the pore entrance and exit. However, the QM/MM PMF showed higher barriers ( 10 kcal/mol) than the MM PMF ( 2 kcal/mol). Binding energy calculations indicated that the interactions between Cl– and certain pore residues were overestimated by the semi-empirical PM3 Hamiltonian and underestimated by the CHARMM36 force fields, both of which were employed in the umbrella sampling simulations. In particular, CHARMM36 underestimated binding interactions for the functional groups containing pi bonds, missing the stabilizations of the Cl– ion due to
Chloride Ion Transport by the E. coli CLC Cl−/H+ Antiporter: A Combined Quantum-Mechanical and Molecular-Mechanical Study

Science.gov (United States)

Wang, Chun-Hung; Duster, Adam W.; Aydintug, Baris O.; Zarecki, MacKenzie G.; Lin, Hai

2018-01-01

We performed steered molecular dynamics (SMD) and umbrella sampling simulations of Cl− ion migration through the transmembrane domain of a prototypical E. coli CLC Cl−/H+ antiporter by employing combined quantum-mechanical (QM) and molecular-mechanical (MM) calculations. The SMD simulations revealed interesting conformational changes of the protein. While no large-amplitude motions of the protein were observed during pore opening, the side chain rotation of the protonated external gating residue Glu148 was found to be critical for full access of the channel entrance by Cl−. Moving the anion into the external binding site (Sext) induced small-amplitude shifting of the protein backbone at the N-terminal end of helix F. As Cl− traveled through the pore, rigid-body swinging motions of helix R separated it from helix D. Helix R returned to its original position once Cl− exited the channel. Population analysis based on polarized wavefunction from QM/MM calculations discovered significant (up to 20%) charge loss for Cl− along the ion translocation pathway inside the pore. The delocalized charge was redistributed onto the pore residues, especially the functional groups containing π bonds (e.g., the Tyr445 side chain), while the charges of the H atoms coordinating Cl− changed almost negligibly. Potentials of mean force computed from umbrella sampling at the QM/MM and MM levels both displayed barriers at the same locations near the pore entrance and exit. However, the QM/MM PMF showed higher barriers (~10 kcal/mol) than the MM PMF (~2 kcal/mol). Binding energy calculations indicated that the interactions between Cl− and certain pore residues were overestimated by the semi-empirical PM3 Hamiltonian and underestimated by the CHARMM36 force fields, both of which were employed in the umbrella sampling simulations. In particular, CHARMM36 underestimated binding interactions for the functional groups containing π bonds, missing the stabilizations of the Cl− ion
Quantum mechanics in chemistry

CERN Document Server

Schatz, George C

2002-01-01

Intended for graduate and advanced undergraduate students, this text explores quantum mechanical techniques from the viewpoint of chemistry and materials science. Dynamics, symmetry, and formalism are emphasized. An initial review of basic concepts from introductory quantum mechanics is followed by chapters examining symmetry, rotations, and angular momentum addition. Chapter 4 introduces the basic formalism of time-dependent quantum mechanics, emphasizing time-dependent perturbation theory and Fermi's golden rule. Chapter 5 sees this formalism applied to the interaction of radiation and matt
Proceedings of quantum field theory, quantum mechanics, and quantum optics

International Nuclear Information System (INIS)

Dodonov, V.V.; Man; ko, V.I.

1991-01-01

This book contains papers presented at the XVIII International Colloquium on Group Theoretical Methods in Physics held in Moscow on June 4-9, 1990. Topics covered include; applications of algebraic methods in quantum field theory, quantum mechanics, quantum optics, spectrum generating groups, quantum algebras, symmetries of equations, quantum physics, coherent states, group representations and space groups
A multiscale quantum mechanics/electromagnetics method for device simulations.

Science.gov (United States)

Yam, ChiYung; Meng, Lingyi; Zhang, Yu; Chen, GuanHua

2015-04-07

Multiscale modeling has become a popular tool for research applying to different areas including materials science, microelectronics, biology, chemistry, etc. In this tutorial review, we describe a newly developed multiscale computational method, incorporating quantum mechanics into electronic device modeling with the electromagnetic environment included through classical electrodynamics. In the quantum mechanics/electromagnetics (QM/EM) method, the regions of the system where active electron scattering processes take place are treated quantum mechanically, while the surroundings are described by Maxwell's equations and a semiclassical drift-diffusion model. The QM model and the EM model are solved, respectively, in different regions of the system in a self-consistent manner. Potential distributions and current densities at the interface between QM and EM regions are employed as the boundary conditions for the quantum mechanical and electromagnetic simulations, respectively. The method is illustrated in the simulation of several realistic systems. In the case of junctionless field-effect transistors, transfer characteristics are obtained and a good agreement between experiments and simulations is achieved. Optical properties of a tandem photovoltaic cell are studied and the simulations demonstrate that multiple QM regions are coupled through the classical EM model. Finally, the study of a carbon nanotube-based molecular device shows the accuracy and efficiency of the QM/EM method.
Quantum Mechanics and Molecular Mechanics Study of the Catalytic Mechanism of Human AMSH-LP Domain Deubiquitinating Enzymes.

Science.gov (United States)

Zhu, Wenyou; Liu, Yongjun; Ling, Baoping

2015-08-25

Deubiquitinating enzymes (DUBs) catalyze the cleavage of the isopeptide bond in polyubiquitin chains to control and regulate the deubiquitination process in all known eukaryotic cells. The human AMSH-LP DUB domain specifically cleaves the isopeptide bonds in the Lys63-linked polyubiquitin chains. In this article, the catalytic mechanism of AMSH-LP has been studied using a combined quantum mechanics and molecular mechanics method. Two possible hydrolysis processes (Path 1 and Path 2) have been considered. Our calculation results reveal that the activation of Zn(2+)-coordinated water molecule is the essential step for the hydrolysis of isopeptide bond. In Path 1, the generated hydroxyl first attacks the carbonyl group of Gly76, and then the amino group of Lys63 is protonated, which is calculated to be the rate limiting step with an energy barrier of 13.1 kcal/mol. The energy barrier of the rate limiting step and the structures of intermediate and product are in agreement with the experimental results. In Path 2, the protonation of amino group of Lys63 is prior to the nucleophilic attack of activated hydroxyl. The two proton transfer processes in Path 2 correspond to comparable overall barriers (33.4 and 36.1 kcal/mol), which are very high for an enzymatic reaction. Thus, Path 2 can be ruled out. During the reaction, Glu292 acts as a proton transfer mediator, and Ser357 mainly plays a role in stabilizing the negative charge of Gly76. Besides acting as a Lewis acid, Zn(2+) also influences the reaction by coordinating to the reaction substrates (W1 and Gly76).
Relational quantum mechanics

International Nuclear Information System (INIS)

Rovelli, C.

1996-01-01

I suggest that the common unease with taking quantum mechanics as a fundamental description of nature (the open-quotes measurement problemclose quotes) could derive from the use of an incorrect notion, as the unease with the Lorentz transformations before Einstein derived from the notion of observer-independent time. I suggest that this incorrect notion that generates the unease with quantum mechanics is the notion of open-quotes observer-independent stateclose quotes of a system, or open-quotes observer-independent values of physical quantities.close quotes I reformulate the problem of the open-quotes interpretation of quantum mechanicsclose quotes as the problem of deriving the formalism from a set of simple physical postulates. I consider a reformulation of quantum mechanics in terms of information theory. All systems are assumed to be equivalent, there is no observer-observed distinction, and the theory describes only the information that systems have about each other; nevertheless, the theory is complete
Quantum mechanics II advanced topics

CERN Document Server

Rajasekar, S

2015-01-01

Quantum Mechanics II: Advanced Topics uses more than a decade of research and the authors’ own teaching experience to expound on some of the more advanced topics and current research in quantum mechanics. A follow-up to the authors introductory book Quantum Mechanics I: The Fundamentals, this book begins with a chapter on quantum field theory, and goes on to present basic principles, key features, and applications. It outlines recent quantum technologies and phenomena, and introduces growing topics of interest in quantum mechanics. The authors describe promising applications that include ghost imaging, detection of weak amplitude objects, entangled two-photon microscopy, detection of small displacements, lithography, metrology, and teleportation of optical images. They also present worked-out examples and provide numerous problems at the end of each chapter.
Quantum Mechanics for Electrical Engineers

CERN Document Server

Sullivan, Dennis M

2011-01-01

The main topic of this book is quantum mechanics, as the title indicates. It specifically targets those topics within quantum mechanics that are needed to understand modern semiconductor theory. It begins with the motivation for quantum mechanics and why classical physics fails when dealing with very small particles and small dimensions. Two key features make this book different from others on quantum mechanics, even those usually intended for engineers: First, after a brief introduction, much of the development is through Fourier theory, a topic that is at
Higher-order spin and charge dynamics in a quantum dot-lead hybrid system.

Science.gov (United States)

Otsuka, Tomohiro; Nakajima, Takashi; Delbecq, Matthieu R; Amaha, Shinichi; Yoneda, Jun; Takeda, Kenta; Allison, Giles; Stano, Peter; Noiri, Akito; Ito, Takumi; Loss, Daniel; Ludwig, Arne; Wieck, Andreas D; Tarucha, Seigo

2017-09-22

Understanding the dynamics of open quantum systems is important and challenging in basic physics and applications for quantum devices and quantum computing. Semiconductor quantum dots offer a good platform to explore the physics of open quantum systems because we can tune parameters including the coupling to the environment or leads. Here, we apply the fast single-shot measurement techniques from spin qubit experiments to explore the spin and charge dynamics due to tunnel coupling to a lead in a quantum dot-lead hybrid system. We experimentally observe both spin and charge time evolution via first- and second-order tunneling processes, and reveal the dynamics of the spin-flip through the intermediate state. These results enable and stimulate the exploration of spin dynamics in dot-lead hybrid systems, and may offer useful resources for spin manipulation and simulation of open quantum systems.
Understanding the Catalytic Mechanism and the Nature of the Transition State of an Attractive Drug-Target Enzyme (Shikimate Kinase) by Quantum Mechanical/Molecular Mechanical (QM/MM) Studies.

Science.gov (United States)

Yao, Jianzhuang; Wang, Xia; Luo, Haixia; Gu, Pengfei

2017-11-16

Shikimate kinase (SK) is the fifth bacterial enzyme involved in the shikimate pathway for biosynthesis of life-indispensable components, such as aromatic amino acids. The absence of the shikimate pathway in humans makes SK an attractive target for the rational design of drugs aimed at pathogenesis bacteria, such as Mycobacterium tuberculosis and Helicobacter pylori. However, an effective inhibitor of SK (e.g., a transition-state analogue) is still not available on the market due, at least in part, to a lack of knowledge on the catalytic mechanism and the nature of the rate-limiting transition state. Herein, quantum mechanical/molecular mechanical (QM/MM) reaction coordinate, molecular dynamics (MD), and free-energy simulations have been performed to answer these questions. The results presented herein demonstrate that the phosphoryl-transfer process, which is the rate-limiting step of SK-catalyzed phosphorylation of shikimic acid (SKM), is a concerted one-step reaction proceeding through a loose transition state. The computational results agree well with those of experimental studies, specifically NMR results, X-ray crystal structure observation, and activation free-energy barrier. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.
The molecular structure of 4-methylpyridine-N-oxide: Gas-phase electron diffraction and quantum chemical calculations

Science.gov (United States)

Belova, Natalya V.; Girichev, Georgiy V.; Kotova, Vitaliya E.; Korolkova, Kseniya A.; Trang, Nguyen Hoang

2018-03-01

The molecular structure of 4-methylpiridine-N-oxide, 4-MePyO, has been studied by gas-phase electron diffraction monitored by mass spectrometry (GED/MS) and quantum chemical (DFT) calculations. Both, quantum chemistry and GED analyses resulted in CS molecular symmetry with the planar pyridine ring. Obtained molecular parameters confirm the hyperconjugation in the pyridine ring and the sp2 hybridization concept of the nitrogen and carbon atoms in the ring. The experimental geometric parameters are in a good agreement with the parameters for non-substituted N-oxide and reproduced very closely by DFT calculations. The presence of the electron-donating CH3 substituent in 4-MePyO leads to a decrease of the ipso-angle and to an increase of r(N→O) in comparison with the non-substituted PyO. Electron density distribution analysis has been performed in terms of natural bond orbitals (NBO) scheme. The nature of the semipolar N→O bond is discussed.
Quantum mechanics from classical statistics

International Nuclear Information System (INIS)

Wetterich, C.

2010-01-01

Quantum mechanics can emerge from classical statistics. A typical quantum system describes an isolated subsystem of a classical statistical ensemble with infinitely many classical states. The state of this subsystem can be characterized by only a few probabilistic observables. Their expectation values define a density matrix if they obey a 'purity constraint'. Then all the usual laws of quantum mechanics follow, including Heisenberg's uncertainty relation, entanglement and a violation of Bell's inequalities. No concepts beyond classical statistics are needed for quantum physics - the differences are only apparent and result from the particularities of those classical statistical systems which admit a quantum mechanical description. Born's rule for quantum mechanical probabilities follows from the probability concept for a classical statistical ensemble. In particular, we show how the non-commuting properties of quantum operators are associated to the use of conditional probabilities within the classical system, and how a unitary time evolution reflects the isolation of the subsystem. As an illustration, we discuss a classical statistical implementation of a quantum computer.

Hybrid passivated colloidal quantum dot solids

KAUST Repository

Ip, Alex

2012-07-29

Colloidal quantum dot (CQD) films allow large-area solution processing and bandgap tuning through the quantum size effect. However, the high ratio of surface area to volume makes CQD films prone to high trap state densities if surfaces are imperfectly passivated, promoting recombination of charge carriers that is detrimental to device performance. Recent advances have replaced the long insulating ligands that enable colloidal stability following synthesis with shorter organic linkers or halide anions, leading to improved passivation and higher packing densities. Although this substitution has been performed using solid-state ligand exchange, a solution-based approach is preferable because it enables increased control over the balance of charges on the surface of the quantum dot, which is essential for eliminating midgap trap states. Furthermore, the solution-based approach leverages recent progress in metal:chalcogen chemistry in the liquid phase. Here, we quantify the density of midgap trap states in CQD solids and show that the performance of CQD-based photovoltaics is now limited by electrong-"hole recombination due to these states. Next, using density functional theory and optoelectronic device modelling, we show that to improve this performance it is essential to bind a suitable ligand to each potential trap site on the surface of the quantum dot. We then develop a robust hybrid passivation scheme that involves introducing halide anions during the end stages of the synthesis process, which can passivate trap sites that are inaccessible to much larger organic ligands. An organic crosslinking strategy is then used to form the film. Finally, we use our hybrid passivated CQD solid to fabricate a solar cell with a certified efficiency of 7.0%, which is a record for a CQD photovoltaic device. © 2012 Macmillan Publishers Limited. All rights reserved.
Hybrid passivated colloidal quantum dot solids

KAUST Repository

Ip, Alex; Thon, Susanna; Hoogland, Sjoerd H.; Voznyy, Oleksandr; Zhitomirsky, David; Debnath, Ratan K.; Levina, Larissa; Rollny, Lisa R.; Carey, Graham H.; Fischer, Armin H.; Kemp, Kyle W.; Kramer, Illan J.; Ning, Zhijun; Labelle, André J.; Chou, Kang Wei; Amassian, Aram; Sargent, E. H.

2012-01-01

Colloidal quantum dot (CQD) films allow large-area solution processing and bandgap tuning through the quantum size effect. However, the high ratio of surface area to volume makes CQD films prone to high trap state densities if surfaces are imperfectly passivated, promoting recombination of charge carriers that is detrimental to device performance. Recent advances have replaced the long insulating ligands that enable colloidal stability following synthesis with shorter organic linkers or halide anions, leading to improved passivation and higher packing densities. Although this substitution has been performed using solid-state ligand exchange, a solution-based approach is preferable because it enables increased control over the balance of charges on the surface of the quantum dot, which is essential for eliminating midgap trap states. Furthermore, the solution-based approach leverages recent progress in metal:chalcogen chemistry in the liquid phase. Here, we quantify the density of midgap trap states in CQD solids and show that the performance of CQD-based photovoltaics is now limited by electrong-"hole recombination due to these states. Next, using density functional theory and optoelectronic device modelling, we show that to improve this performance it is essential to bind a suitable ligand to each potential trap site on the surface of the quantum dot. We then develop a robust hybrid passivation scheme that involves introducing halide anions during the end stages of the synthesis process, which can passivate trap sites that are inaccessible to much larger organic ligands. An organic crosslinking strategy is then used to form the film. Finally, we use our hybrid passivated CQD solid to fabricate a solar cell with a certified efficiency of 7.0%, which is a record for a CQD photovoltaic device. © 2012 Macmillan Publishers Limited. All rights reserved.
Molecular Magnets for Quantum Computation

Science.gov (United States)

Kuroda, Takayoshi

2009-06-01

We review recent progress in molecular magnets especially in the viewpoint of the application for quantum computing. After a brief introduction to single-molecule magnets (SMMs), a method for qubit manipulation by using non-equidistant spin sublevels of a SMM will be introduced. A weakly-coupled dimer of two SMMs is also a candidate for quantum computing, which shows no quantum tunneling of magnetization (QTM) at zero field. In the AF ring Cr7Ni system, the large tunnel splitting is a great advantage to reduce decoherence during manipulation, which can be a possible candidate to realize quantum computer devices in future.
Quantum mechanics/molecular mechanics studies on the mechanism of action of cofactor pyridoxal 5'-phosphate in ornithine 4,5-aminomutase.

Science.gov (United States)

Pang, Jiayun; Scrutton, Nigel S; Sutcliffe, Michael J

2014-09-01

A computational study was performed on the experimentally elusive cyclisation step in the cofactor pyridoxal 5'-phosphate (PLP)-dependent D-ornithine 4,5-aminomutase (OAM)-catalysed reaction. Calculations using both model systems and a combined quantum mechanics/molecular mechanics approach suggest that regulation of the cyclic radical intermediate is achieved through the synergy of the intrinsic catalytic power of cofactor PLP and the active site of the enzyme. The captodative effect of PLP is balanced by an enzyme active site that controls the deprotonation of both the pyridine nitrogen atom (N1) and the Schiff-base nitrogen atom (N2). Furthermore, electrostatic interactions between the terminal carboxylate and amino groups of the substrate and Arg297 and Glu81 impose substantial "strain" energy on the orientation of the cyclic intermediate to control its trajectory. In addition the "strain" energy, which appears to be sensitive to both the number of carbon atoms in the substrate/analogue and the position of the radical intermediates, may play a key role in controlling the transition of the enzyme from the closed to the open state. Our results provide new insights into several aspects of the radical mechanism in aminomutase catalysis and broaden our understanding of cofactor PLP-dependent reactions. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Supersymmetry in quantum mechanics

CERN Document Server

Cooper, Fred; Sukhatme, Uday

2001-01-01

This invaluable book provides an elementary description of supersymmetric quantum mechanics which complements the traditional coverage found in the existing quantum mechanics textbooks. It gives physicists a fresh outlook and new ways of handling quantum-mechanical problems, and also leads to improved approximation techniques for dealing with potentials of interest in all branches of physics. The algebraic approach to obtaining eigenstates is elegant and important, and all physicists should become familiar with this. The book has been written in such a way that it can be easily appreciated by
Interface and photoluminescence characteristics of graphene-(GaN/InGaN){sub n} multiple quantum wells hybrid structure

Energy Technology Data Exchange (ETDEWEB)

Wang, Liancheng, E-mail: wanglc@semi.ac.cn, E-mail: lzq@semi.ac.cn, E-mail: zh.zhang@hebut.edu.cn [Engineering Product Development Pillar (EPD), Singapore University of Technology & Design (SUTD), 8 Somapah Road, Singapore 487372 (Singapore); Semiconductor Lighting Technology Research and Development Center, Institute of Semiconductors, Chinese Academy of Sciences, Beijing 100083 (China); Mind Star (Beijing) Technology Co., Ltd., Zhongguancun South Street, Haidian District, No. 45 Hing Fat Building 1001, Beijing 100872 (China); Liu, Zhiqiang, E-mail: wanglc@semi.ac.cn, E-mail: lzq@semi.ac.cn, E-mail: zh.zhang@hebut.edu.cn; Tian, Ying Dong; Yi, Xiaoyan; Wang, Junxi; Li, Jinmin; Wang, Guohong [Semiconductor Lighting Technology Research and Development Center, Institute of Semiconductors, Chinese Academy of Sciences, Beijing 100083 (China); Zhang, Zi-Hui, E-mail: wanglc@semi.ac.cn, E-mail: lzq@semi.ac.cn, E-mail: zh.zhang@hebut.edu.cn [Key Laboratory of Electronic Materials and Devices of Tianjin, School of Electronics and Information Engineering, Hebei University of Technology, Tianjin 300401 (China)

2016-04-14

The effects of graphene on the optical properties of active system, e.g., the InGaN/GaN multiple quantum wells, are thoroughly investigated and clarified. Here, we have investigated the mechanisms accounting for the photoluminescence reduction for the graphene covered GaN/InGaN multiple quantum wells hybrid structure. Compared to the bare multiple quantum wells, the photoluminescence intensity of graphene covered multiple quantum wells showed a 39% decrease after excluding the graphene absorption losses. The responsible mechanisms have been identified with the following factors: (1) the graphene two dimensional hole gas intensifies the polarization field in multiple quantum wells, thus steepening the quantum well band profile and causing hole-electron pairs to further separate; (2) a lower affinity of graphene compared to air leading to a weaker capability to confine the excited hot electrons in multiple quantum wells; and (3) exciton transfer through non-radiative energy transfer process. These factors are theoretically analysed based on advanced physical models of semiconductor devices calculations and experimentally verified by varying structural parameters, such as the indium fraction in multiple quantum wells and the thickness of the last GaN quantum barrier spacer layer.
Jahn-Teller effect in molecular electronics: quantum cellular automata

Science.gov (United States)

Tsukerblat, B.; Palii, A.; Clemente-Juan, J. M.; Coronado, E.

2017-05-01

The article summarizes the main results of application of the theory of the Jahn-Teller (JT) and pseudo JT effects to the description of molecular quantum dot cellular automata (QCA), a new paradigm of quantum computing. The following issues are discussed: 1) QCA as a new paradigm of quantum computing, principles and advantages; 2) molecular implementation of QCA; 3) role of the JT effect in charge trapping, encoding of binary information in the quantum cell and non-linear cell-cell response; 4) spin-switching in molecular QCA based on mixed-valence cell; 5) intervalence optical absorption in tetrameric molecular mixed-valence cell through the symmetry assisted approach to the multimode/multilevel JT and pseudo JT problems.
Analogies between classical statistical mechanics and quantum mechanics

International Nuclear Information System (INIS)

Uehara, M.

1986-01-01

Some analogies between nonequilibrium classical statistical mechanics and quantum mechanics, at the level of the Liouville equation and at the kinetic level, are commented on. A theorem, related to the Vlasov equation applied to a plasma, is proved. The theorem presents an analogy with Ehrenfest's theorem of quantum mechanics. An analogy between the plasma kinetic theory and Bohm's quantum theory with 'hidden variables' is also shown. (Author) [pt
A reductionist perspective on quantum statistical mechanics: Coarse-graining of path integrals.

Science.gov (United States)

Sinitskiy, Anton V; Voth, Gregory A

2015-09-07

Computational modeling of the condensed phase based on classical statistical mechanics has been rapidly developing over the last few decades and has yielded important information on various systems containing up to millions of atoms. However, if a system of interest contains important quantum effects, well-developed classical techniques cannot be used. One way of treating finite temperature quantum systems at equilibrium has been based on Feynman's imaginary time path integral approach and the ensuing quantum-classical isomorphism. This isomorphism is exact only in the limit of infinitely many classical quasiparticles representing each physical quantum particle. In this work, we present a reductionist perspective on this problem based on the emerging methodology of coarse-graining. This perspective allows for the representations of one quantum particle with only two classical-like quasiparticles and their conjugate momenta. One of these coupled quasiparticles is the centroid particle of the quantum path integral quasiparticle distribution. Only this quasiparticle feels the potential energy function. The other quasiparticle directly provides the observable averages of quantum mechanical operators. The theory offers a simplified perspective on quantum statistical mechanics, revealing its most reductionist connection to classical statistical physics. By doing so, it can facilitate a simpler representation of certain quantum effects in complex molecular environments.
A reductionist perspective on quantum statistical mechanics: Coarse-graining of path integrals

International Nuclear Information System (INIS)

Sinitskiy, Anton V.; Voth, Gregory A.

2015-01-01

Computational modeling of the condensed phase based on classical statistical mechanics has been rapidly developing over the last few decades and has yielded important information on various systems containing up to millions of atoms. However, if a system of interest contains important quantum effects, well-developed classical techniques cannot be used. One way of treating finite temperature quantum systems at equilibrium has been based on Feynman’s imaginary time path integral approach and the ensuing quantum-classical isomorphism. This isomorphism is exact only in the limit of infinitely many classical quasiparticles representing each physical quantum particle. In this work, we present a reductionist perspective on this problem based on the emerging methodology of coarse-graining. This perspective allows for the representations of one quantum particle with only two classical-like quasiparticles and their conjugate momenta. One of these coupled quasiparticles is the centroid particle of the quantum path integral quasiparticle distribution. Only this quasiparticle feels the potential energy function. The other quasiparticle directly provides the observable averages of quantum mechanical operators. The theory offers a simplified perspective on quantum statistical mechanics, revealing its most reductionist connection to classical statistical physics. By doing so, it can facilitate a simpler representation of certain quantum effects in complex molecular environments
Quantum chemical study of the mechanism of action of vitamin K epoxide reductase (VKOR)

Science.gov (United States)

Deerfield, David, II; Davis, Charles H.; Wymore, Troy; Stafford, Darrel W.; Pedersen, Lee G.

Possible model, but simplistic, mechanisms for the action of vitamin K epoxide reductase (VKOR) are investigated with quantum mechanical methods (B3LYP/6-311G**). The geometries of proposed model intermediates in the mechanisms are energy optimized. Finally, the energetics of the proposed (pseudo-enzymatic) pathways are compared. We find that the several pathways are all energetically feasible. These results will be useful for designing quantum mechanical/molecular mechanical method (QM/MM) studies of the enzymatic pathway once three-dimensional structural data are determined and available for VKOR.
Quantum mechanics with non-negative quantum distribution function

International Nuclear Information System (INIS)

Zorin, A.V.; Sevastianov, L.A.

2010-01-01

Full text: (author)Among numerous approaches to probabilistic interpretation of the conventional quantum mechanics the most close to the N. Bohr idea of the correspondence principle is the D.I. Blokhintzev - Ya.P. Terletsky approach using the quantum distribution function on the coordinate- momentum space. The detailed investigation of this approach has lead to the correspondence rule of V.V. Kuryshkin. Quantum mechanics of Kuryshkin (QMK) embody the program proposed by Yu.M. Shirokov for unifying classical and quantum mechanics in similar mathematical models. QMK develops and enhances Wigner's proposal concerning the calculation of quantum corrections to classical thermodynamic parameters using a phase distribution function. The main result of QMK is the possibility of description by mean of a positively-valued distribution function. This represents an important step towards a completely statistical model of quantum phenomena, compared with the quasi-probabilistic nature of Wigner distribution. Wigner's model does not permit to perform correctly the classical limit in quantum mechanics as well. On the other hand, QMK has a much more complex structure of operators of observables. One of the unsolved problems of QMK is the absence of a priori rules for establishing of auxiliary functions. Nevertheless, while it is impossible to overcome the complex form of operators, we find it quite possible to derive some methods of filing sets of auxiliary functions
A Trapped Covalent Intermediate of a Glycoside Hydrolase on the Pathway to Transglycosylation. Insights from Experiments and Quantum Mechanics/Molecular Mechanics Simulations.

Science.gov (United States)

Raich, Lluís; Borodkin, Vladimir; Fang, Wenxia; Castro-López, Jorge; van Aalten, Daan M F; Hurtado-Guerrero, Ramón; Rovira, Carme

2016-03-16

The conversion of glycoside hydrolases (GHs) into transglycosylases (TGs), i.e., from enzymes that hydrolyze carbohydrates to enzymes that synthesize them, represents a promising solution for the large-scale synthesis of complex carbohydrates for biotechnological purposes. However, the lack of knowledge about the molecular details of transglycosylation hampers the rational design of TGs. Here we present the first crystallographic structure of a natural glycosyl-enzyme intermediate (GEI) of Saccharomyces cerevisiae Gas2 in complex with an acceptor substrate and demonstrate, by means of quantum mechanics/molecular mechanics metadynamics simulations, that it is tuned for transglycosylation (ΔG(⧧) = 12 kcal/mol). The 2-OH···nucleophile interaction is found to be essential for catalysis: its removal raises the free energy barrier significantly (11 and 16 kcal/mol for glycosylation and transglycosylation, respectively) and alters the conformational itinerary of the substrate (from (4)C1 → [(4)E](⧧) → (1,4)B/(4)E to (4)C1 → [(4)H3](⧧) → (4)C1). Our results suggest that changes in the interactions involving the 2-position could have an impact on the transglycosylation activity of several GHs.
Real-Time Observation of Exciton-Phonon Coupling Dynamics in Self-Assembled Hybrid Perovskite Quantum Wells.

Science.gov (United States)

Ni, Limeng; Huynh, Uyen; Cheminal, Alexandre; Thomas, Tudor H; Shivanna, Ravichandran; Hinrichsen, Ture F; Ahmad, Shahab; Sadhanala, Aditya; Rao, Akshay

2017-11-28

Self-assembled hybrid perovskite quantum wells have attracted attention due to their tunable emission properties, ease of fabrication, and device integration. However, the dynamics of excitons in these materials, especially how they couple to phonons, remains an open question. Here, we investigate two widely used materials, namely, butylammonium lead iodide (CH 3 (CH 2 ) 3 NH 3 ) 2 PbI 4 and hexylammonium lead iodide (CH 3 (CH 2 ) 5 NH 3 ) 2 PbI 4 , both of which exhibit broad photoluminescence tails at room temperature. We performed femtosecond vibrational spectroscopy to obtain a real-time picture of the exciton-phonon interaction and directly identified the vibrational modes that couple to excitons. We show that the choice of the organic cation controls which vibrational modes the exciton couples to. In butylammonium lead iodide, excitons dominantly couple to a 100 cm -1 phonon mode, whereas in hexylammonium lead iodide, excitons interact with phonons with frequencies of 88 and 137 cm -1 . Using the determined optical phonon energies, we analyzed photoluminescence broadening mechanisms. At low temperatures (photoluminescence line shape observed in hybrid perovskite quantum wells and provide insights into the mechanism of exciton-phonon coupling in these materials.
Statistical ensembles in quantum mechanics

International Nuclear Information System (INIS)

Blokhintsev, D.

1976-01-01

The interpretation of quantum mechanics presented in this paper is based on the concept of quantum ensembles. This concept differs essentially from the canonical one by that the interference of the observer into the state of a microscopic system is of no greater importance than in any other field of physics. Owing to this fact, the laws established by quantum mechanics are not of less objective character than the laws governing classical statistical mechanics. The paradoxical nature of some statements of quantum mechanics which result from the interpretation of the wave functions as the observer's notebook greatly stimulated the development of the idea presented. (Auth.)
Development and validation of an achievement test in introductory quantum mechanics: The Quantum Mechanics Visualization Instrument (QMVI)

Science.gov (United States)

Cataloglu, Erdat

The purpose of this study was to construct a valid and reliable multiple-choice achievement test to assess students' understanding of core concepts of introductory quantum mechanics. Development of the Quantum Mechanics Visualization Instrument (QMVI) occurred across four successive semesters in 1999--2001. During this time 213 undergraduate and graduate students attending the Pennsylvania State University (PSU) at University Park and Arizona State University (ASU) participated in this development and validation study. Participating students were enrolled in four distinct groups of courses: Modern Physics, Undergraduate Quantum Mechanics, Graduate Quantum Mechanics, and Chemistry Quantum Mechanics. Expert panels of professors of physics experienced in teaching quantum mechanics courses and graduate students in physics and science education established the core content and assisted in the validating of successive versions of the 24-question QMVI. Instrument development was guided by procedures outlined in the Standards for Educational and Psychological Testing (AERA-APA-NCME, 1999). Data gathered in this study provided information used in the development of successive versions of the QMVI. Data gathered in the final phase of administration of the QMVI also provided evidence that the intended score interpretation of the QMVI achievement test is valid and reliable. A moderate positive correlation coefficient of 0.49 was observed between the students' QMVI scores and their confidence levels. Analyses of variance indicated that students' scores in Graduate Quantum Mechanics and Undergraduate Quantum Mechanics courses were significantly higher than the mean scores of students in Modern Physics and Chemistry Quantum Mechanics courses (p important factor for students in acquiring a successful understanding of quantum mechanics.
A textbook of quantum mechanics

International Nuclear Information System (INIS)

Mathews, P.M.; Venkatesan, K.

1977-01-01

After briefly surveying the inadequacy of the classical ideas and elementary older quantum theory, the ideas of wave mechanics, the postulates of quantum mechanics, exactly soluble problems, approximation techniques, scattering theory, angular momentum, time dependent problems and the basic ideas of relativistic quantum mechanics are discussed. The book is meant for the Master of Science degree course students of Indian Universities. (M.G.B.)
Quantum mechanical study of molecular collisions at ultra-low energy: applications to alkali and alkaline-earth systems

International Nuclear Information System (INIS)

Quemener, G.

2006-10-01

In order to investigate the collisional processes which occur during the formation of molecular Bose-Einstein condensates, a time-independent quantum mechanical formalism, based on hyperspherical coordinates, has been applied to the study of atom-diatom dynamics at ultra-low energies. We present theoretical results for three alkali systems, each composed of lithium, sodium or potassium atoms, and for an alkaline-earth system composed of calcium atoms. We also study dynamics at large and positive atom-atom scattering length. Evidence for the suppression of inelastic processes in a fermionic system is given, as well as a linear relation between the atom-diatom scattering length and the atom-atom scattering length. (author)
Fundamentals of Quantum Mechanics

Science.gov (United States)

Tang, C. L.

2005-06-01

Quantum mechanics has evolved from a subject of study in pure physics to one with a wide range of applications in many diverse fields. The basic concepts of quantum mechanics are explained in this book in a concise and easy-to-read manner emphasising applications in solid state electronics and modern optics. Following a logical sequence, the book is focused on the key ideas and is conceptually and mathematically self-contained. The fundamental principles of quantum mechanics are illustrated by showing their application to systems such as the hydrogen atom, multi-electron ions and atoms, the formation of simple organic molecules and crystalline solids of practical importance. It leads on from these basic concepts to discuss some of the most important applications in modern semiconductor electronics and optics. Containing many homework problems and worked examples, the book is suitable for senior-level undergraduate and graduate level students in electrical engineering, materials science and applied physics. Clear exposition of quantum mechanics written in a concise and accessible style Precise physical interpretation of the mathematical foundations of quantum mechanics Illustrates the important concepts and results by reference to real-world examples in electronics and optoelectronics Contains homeworks and worked examples, with solutions available for instructors
Locality and quantum mechanics.

Science.gov (United States)

Unruh, W G

2018-07-13

It is argued that it is best not to think of quantum mechanics as non-local, but rather that it is non-realistic.This article is part of a discussion meeting issue 'Foundations of quantum mechanics and their impact on contemporary society'. © 2018 The Author(s).

Problems in quantum mechanics

CERN Document Server

Goldman, Iosif Ilich; Geilikman, B T

2006-01-01

This challenging book contains a comprehensive collection of problems in nonrelativistic quantum mechanics of varying degrees of difficulty. It features answers and completely worked-out solutions to each problem. Geared toward advanced undergraduates and graduate students, it provides an ideal adjunct to any textbook in quantum mechanics.
Graphene quantum dots-carbon nanotube hybrid arrays for supercapacitors

Science.gov (United States)

Hu, Yue; Zhao, Yang; Lu, Gewu; Chen, Nan; Zhang, Zhipan; Li, Hui; Shao, Huibo; Qu, Liangti

2013-05-01

Graphene quantum dots (GQDs) have been successfully deposited onto aligned carbon nanotubes (CNTs) by a benign electrochemical method and the capacitive properties of the as-formed GQD/CNT hybrid arrays were evaluated in symmetrical supercapacitors. It was found that supercapacitors fabricated from GQD/CNT hybrid arrays exhibited a high capacitance of 44 mF cm-2, representing a more than 200% improvement over that of bare CNT electrodes.
Optical response of a quantum dot-metal nanoparticle hybrid interacting with a weak probe field.

Science.gov (United States)

Kosionis, Spyridon G; Terzis, Andreas F; Sadeghi, Seyed M; Paspalakis, Emmanuel

2013-01-30

We study optical effects in a hybrid system composed of a semiconductor quantum dot and a spherical metal nanoparticle that interacts with a weak probe electromagnetic field. We use modified nonlinear density matrix equations for the description of the optical properties of the system and obtain a closed-form expression for the linear susceptibilities of the quantum dot, the metal nanoparticle, and the total system. We then investigate the dependence of the susceptibility on the interparticle distance as well as on the material parameters of the hybrid system. We find that the susceptibility of the quantum dot exhibits optical transparency for specific frequencies. In addition, we show that there is a range of frequencies of the applied field for which the susceptibility of the semiconductor quantum dot leads to gain. This suggests that in such a hybrid system quantum coherence can reverse the course of energy transfer, allowing flow of energy from the metallic nanoparticle to the quantum dot. We also explore the susceptibility of the metal nanoparticle and show that it is strongly influenced by the presence of the quantum dot.
Quantum State Transmission in a Superconducting Charge Qubit-Atom Hybrid

Science.gov (United States)

Yu, Deshui; Valado, María Martínez; Hufnagel, Christoph; Kwek, Leong Chuan; Amico, Luigi; Dumke, Rainer

2016-01-01

Hybrids consisting of macroscopic superconducting circuits and microscopic components, such as atoms and spins, have the potential of transmitting an arbitrary state between different quantum species, leading to the prospective of high-speed operation and long-time storage of quantum information. Here we propose a novel hybrid structure, where a neutral-atom qubit directly interfaces with a superconducting charge qubit, to implement the qubit-state transmission. The highly-excited Rydberg atom located inside the gate capacitor strongly affects the behavior of Cooper pairs in the box while the atom in the ground state hardly interferes with the superconducting device. In addition, the DC Stark shift of the atomic states significantly depends on the charge-qubit states. By means of the standard spectroscopic techniques and sweeping the gate voltage bias, we show how to transfer an arbitrary quantum state from the superconducting device to the atom and vice versa. PMID:27922087
Quantum mechanics and Bell's inequalities

International Nuclear Information System (INIS)

Jones, R.T.; Adelberger, E.G.

1994-01-01

Santos argues that, if one interprets probabilities as ratios of detected events to copies of the physical system initially prepared, the quantum mechanical predictions for the classic tests of Bell's inequalities do not violate the inequalities. Furthermore, he suggests that quantum mechanical states which do violate the inequalities are not physically realizable. We discuss a physically realizable experiment, meeting his requirements, where quantum mechanics does violate the inequalities
On obtaining classical mechanics from quantum mechanics

International Nuclear Information System (INIS)

Date, Ghanashyam

2007-01-01

Constructing a classical mechanical system associated with a given quantum-mechanical one entails construction of a classical phase space and a corresponding Hamiltonian function from the available quantum structures and a notion of coarser observations. The Hilbert space of any quantum-mechanical system naturally has the structure of an infinite-dimensional symplectic manifold ('quantum phase space'). There is also a systematic, quotienting procedure which imparts a bundle structure to the quantum phase space and extracts a classical phase space as the base space. This works straightforwardly when the Hilbert space carries weakly continuous representation of the Heisenberg group and one recovers the linear classical phase space R 2N . We report on how the procedure also allows extraction of nonlinear classical phase spaces and illustrate it for Hilbert spaces being finite dimensional (spin-j systems), infinite dimensional but separable (particle on a circle) and infinite dimensional but non-separable (polymer quantization). To construct a corresponding classical dynamics, one needs to choose a suitable section and identify an effective Hamiltonian. The effective dynamics mirrors the quantum dynamics provided the section satisfies conditions of semiclassicality and tangentiality
DNA Damage: Quantum Mechanics/Molecular Mechanics Study on the Oxygen Binding and Substrate Hydroxylation Step in AlkB Repair Enzymes

Science.gov (United States)

Quesne, Matthew G; Latifi, Reza; Gonzalez-Ovalle, Luis E; Kumar, Devesh; de Visser, Sam P

2014-01-01

AlkB repair enzymes are important nonheme iron enzymes that catalyse the demethylation of alkylated DNA bases in humans, which is a vital reaction in the body that heals externally damaged DNA bases. Its mechanism is currently controversial and in order to resolve the catalytic mechanism of these enzymes, a quantum mechanics/molecular mechanics (QM/MM) study was performed on the demethylation of the N1-methyladenine fragment by AlkB repair enzymes. Firstly, the initial modelling identified the oxygen binding site of the enzyme. Secondly, the oxygen activation mechanism was investigated and a novel pathway was found, whereby the catalytically active iron(IV)–oxo intermediate in the catalytic cycle undergoes an initial isomerisation assisted by an Arg residue in the substrate binding pocket, which then brings the oxo group in close contact with the methyl group of the alkylated DNA base. This enables a subsequent rate-determining hydrogen-atom abstraction on competitive σ-and π-pathways on a quintet spin-state surface. These findings give evidence of different locations of the oxygen and substrate binding channels in the enzyme and the origin of the separation of the oxygen-bound intermediates in the catalytic cycle from substrate. Our studies are compared with small model complexes and the effect of protein and environment on the kinetics and mechanism is explained. PMID:24339041
Quantum mechanics by walking 1. Foundations

International Nuclear Information System (INIS)

Pade, Jochen

2012-01-01

Quantum mechanics by walking introduces to the foundations of non-relativistic quantum mechanics. This book applies to studyings of teaching physics as well as all studyings of physics, who look for an appropriate, easy, fresh, and modern approach to the field. In the present first volume the essential principles of quantum mechanics are worked out. in order to be able to develop their mathematical formulation as fastly and clearly as possible, systematically between wave mechanics and algebraic presentation is changed. Beside themes, which are traditionally in textbooks of quantum mechanics, extensively actual aspects like interaction-free quantum measurement, neutrino oscillations, or quantum cryptography are considered as well as fundamental problems and epistemological questions discussed, as they occur in connection with the measurement process. The list of the postulates of quantum mechanics closes this volume; they form the framework for the extensions and applications, which are discussed in the second volume. The required mathematical aids are introduced step by step. In the appendix the most important mathematical tools are compactly collected, so that supplementing literature can be far reachingly abandoned. Furthermore in the appendix supplementing themes are deepened as for instance the Quantum Zeno effect or delayed-choice experiments.
Analytical mechanics for relativity and quantum mechanics

CERN Document Server

Johns, Oliver Davis

2011-01-01

Analytical Mechanics for Relativity and Quantum Mechanics is an innovative and mathematically sound treatment of the foundations of analytical mechanics and the relation of classical mechanics to relativity and quantum theory. It is intended for use at the introductory graduate level. A distinguishing feature of the book is its integration of special relativity into teaching of classical mechanics. After a thorough review of the traditional theory, Part II of the book introduces extended Lagrangian and Hamiltonian methods that treat time as a transformable coordinate rather than the fixed parameter of Newtonian physics. Advanced topics such as covariant Langrangians and Hamiltonians, canonical transformations, and Hamilton-Jacobi methods are simplified by the use of this extended theory. And the definition of canonical transformation no longer excludes the Lorenz transformation of special relativity. This is also a book for those who study analytical mechanics to prepare for a critical exploration of quantum...
Analysis of hybrid mode-locking of two-section quantum dot lasers operating at 1.5 μm

NARCIS (Netherlands)

Heck, M.J.R.; Salumbides, E.J.; Renault, A.; Bente, E.A.J.M.; Oei, Y.S.; Smit, M.K.; Veldhoven, van P.J.; Nötzel, R.; Eikema, K.S.E.; Ubachs, W.

2009-01-01

For the first time a detailed study of hybrid mode-locking in two- section InAs/InP quantum dot Fabry-Pérot-type lasers is presented. The output pulses have a typical upchirp of approximately 8 ps/nm, leading to very elongated pulses. The mechanism leading to this typical pulse shape and the phase
Quantum mechanics and quantum information a guide through the quantum world

CERN Document Server

Fayngold, Moses

2013-01-01

Alongside a thorough definition of the basic concepts and their interrelations, backed by numerous examples, this textbook features a rare discussion of the quantum information theory. It also deals with other important topics hardly found in the literature, including the Robertson-Schrodinger-relation, angle and angular momentum uncertainties, interaction-free measurements, and the limitations of the no-cloning theorem With its interpretations of quantum mechanics and its discussions of quantum computing, this book is poised to become the standard textbook for advanced undergraduate and beginning graduate quantum mechanics courses and as an essential reference for physics students and physics professionals.
Geometric Aspects of Quantum Mechanics and Quantum Entanglement

International Nuclear Information System (INIS)

Chruscinski, Dariusz

2006-01-01

It is shown that the standard non-relativistic Quantum Mechanics gives rise to elegant and rich geometrical structures. The space of quantum states is endowed with nontrivial Fubini-Study metric which is responsible for the 'peculiarities' of the quantum world. We show that there is also intricate connection between geometrical structures and quantum entanglement
Modern logic and quantum mechanics

International Nuclear Information System (INIS)

Garden, R.W.

1984-01-01

The book applies the methods of modern logic and probabilities to ''interpreting'' quantum mechanics. The subject is described and discussed under the chapter headings: classical and quantum mechanics, modern logic, the propositional logic of mechanics, states and measurement in mechanics, the traditional analysis of probabilities, the probabilities of mechanics and the model logic of predictions. (U.K.)
A multi-level quantum mechanics and molecular mechanics study of SN2 reaction at nitrogen: NH2Cl + OH(-) in aqueous solution.

Science.gov (United States)

Lv, Jing; Zhang, Jingxue; Wang, Dunyou

2016-02-17

We employed a multi-level quantum mechanics and molecular mechanics approach to study the reaction NH2Cl + OH(-) in aqueous solution. The multi-level quantum method (including the DFT method with both the B3LYP and M06-2X exchange-correlation functionals and the CCSD(T) method, and both methods with the aug-cc-pVDZ basis set) was used to treat the quantum reaction region in different stages of the calculation in order to obtain an accurate potential of mean force. The obtained free energy activation barriers at the DFT/MM level of theory yielded a big difference of 21.8 kcal mol(-1) with the B3LYP functional and 27.4 kcal mol(-1) with the M06-2X functional respectively. Nonetheless, the barrier heights become very close when shifted from DFT to CCSD(T): 22.4 kcal mol(-1) and 22.9 kcal mol(-1) at CCSD(T)(B3LYP)/MM and CCSD(T)(M06-2X)/MM levels of theory, respectively. The free reaction energy obtained using CCSD(T)(M06-2X)/MM shows an excellent agreement with the one calculated using the available gas-phase data. Aqueous solution plays a significant role in shaping the reaction profile. In total, the water solution contributes 13.3 kcal mol(-1) and 14.6 kcal mol(-1) to the free energy barrier heights at CCSD(T)(B3LYP)/MM and CCSD(T)(M06-2X)/MM respectively. The title reaction at nitrogen is a faster reaction than the corresponding reaction at carbon, CH3Cl + OH(-).
A hybrid plasmonic waveguide terahertz quantum cascade laser

Energy Technology Data Exchange (ETDEWEB)

Degl' Innocenti, Riccardo, E-mail: rd448@cam.ac.uk; Shah, Yash D.; Wallis, Robert; Klimont, Adam; Ren, Yuan; Jessop, David S.; Beere, Harvey E.; Ritchie, David A. [Cavendish Laboratory, University of Cambridge, J. J. Thomson Avenue, Cambridge CB3 0HE (United Kingdom)

2015-02-23

We present the realization of a quantum cascade laser emitting at around 2.85 THz, based on a hybrid plasmonic waveguide with a low refractive index dielectric cladding. This hybrid waveguide design allows the performance of a double-metal waveguide to be retained, while improving the emission far-field. A set of lasers based on the same active region material were fabricated with different metal layer thicknesses. A detailed characterization of the performance of these lasers revealed that there is an optimal trade-off that yields the best far-field emission and the maximum temperature of operation. By exploiting the pure plasmonic mode of these waveguides, the standard operation conditions of a double-metal quantum cascade laser were retrieved, such that the maximum operating temperature of these devices is not affected by the process. These results pave the way to realizing a class of integrated devices working in the terahertz range which could be further exploited to fabricate terahertz on-chip circuitry.
Hybrid quantum logic and a test of Bell's inequality using two different atomic isotopes.

Science.gov (United States)

Ballance, C J; Schäfer, V M; Home, J P; Szwer, D J; Webster, S C; Allcock, D T C; Linke, N M; Harty, T P; Aude Craik, D P L; Stacey, D N; Steane, A M; Lucas, D M

2015-12-17

Entanglement is one of the most fundamental properties of quantum mechanics, and is the key resource for quantum information processing (QIP). Bipartite entangled states of identical particles have been generated and studied in several experiments, and post-selected or heralded entangled states involving pairs of photons, single photons and single atoms, or different nuclei in the solid state, have also been produced. Here we use a deterministic quantum logic gate to generate a 'hybrid' entangled state of two trapped-ion qubits held in different isotopes of calcium, perform full tomography of the state produced, and make a test of Bell's inequality with non-identical atoms. We use a laser-driven two-qubit gate, whose mechanism is insensitive to the qubits' energy splittings, to produce a maximally entangled state of one (40)Ca(+) qubit and one (43)Ca(+) qubit, held 3.5 micrometres apart in the same ion trap, with 99.8 ± 0.6 per cent fidelity. We test the CHSH (Clauser-Horne-Shimony-Holt) version of Bell's inequality for this novel entangled state and find that it is violated by 15 standard deviations; in this test, we close the detection loophole but not the locality loophole. Mixed-species quantum logic is a powerful technique for the construction of a quantum computer based on trapped ions, as it allows protection of memory qubits while other qubits undergo logic operations or are used as photonic interfaces to other processing units. The entangling gate mechanism used here can also be applied to qubits stored in different atomic elements; this would allow both memory and logic gate errors caused by photon scattering to be reduced below the levels required for fault-tolerant quantum error correction, which is an essential prerequisite for general-purpose quantum computing.
A new approach of quantum mechanics for neutron single-slit diffraction

International Nuclear Information System (INIS)

Wu Xiangyao; Yang Jinghai; Liu Xiaojing; Wang Li; Liu Bing; Fan Xihui; Guo Yiqing

2007-01-01

Phenomena of electron, neutron, atomic and molecular diffraction have been studied in many experiments, and these experiments are explained by many theoretical works. We study neutron single-slit diffraction with a quantum mechanical approach. It is found that the obvious diffraction patterns can be obtained when the single slit width a is in the range of 3λ-60λ. We also find a new quantum effect of the thickness of single-slit which can make a large impact on the diffraction pattern. The new quantum effect predicted in our work can be tested by the neutron single-slit diffraction experiment. (authors)
Quantum mechanics a fundamental approach

CERN Document Server

Wan, K Kong

2018-01-01

The mathematical formalism of quantum theory in terms of vectors and operators in infinite-dimensional complex vector spaces is very abstract. The definitions of many mathematical quantities used do not seem to have an intuitive meaning. This makes it difficult to appreciate the mathematical formalism and hampers the understanding of quantum mechanics. This book provides intuition and motivation to the mathematics of quantum theory, introducing the mathematics in its simplest and familiar form, for instance, with three-dimensional vectors and operators, which can be readily understood. Feeling confident about and comfortable with the mathematics used helps readers appreciate and understand the concepts and formalism of quantum mechanics. Quantum mechanics is presented in six groups of postulates. A chapter is devoted to each group of postulates with a detailed discussion. Systems with superselection rules, and some conceptual issues such as quantum paradoxes and measurement, are also discussed. The book conc...
Logical foundation of quantum mechanics

International Nuclear Information System (INIS)

Stachow, E.W.

1980-01-01

The subject of this article is the reconstruction of quantum mechanics on the basis of a formal language of quantum mechanical propositions. During recent years, research in the foundations of the language of science has given rise to a dialogic semantics that is adequate in the case of a formal language for quantum physics. The system of sequential logic which is comprised by the language is more general than classical logic; it includes the classical system as a special case. Although the system of sequential logic can be founded without reference to the empirical content of quantum physical propositions, it establishes an essential part of the structure of the mathematical formalism used in quantum mechanics. It is the purpose of this paper to demonstrate the connection between the formal language of quantum physics and its representation by mathematical structures in a self-contained way. (author)
Bell's theorem and quantum mechanics

Science.gov (United States)

Rosen, Nathan

1994-02-01

Bell showed that assuming locality leads to a disagreement with quantum mechanics. Here the nature of the nonlocality that follows from quantum mechanics is investigated. Note by the Editor—Readers will recognize Professor Rosen, author of this paper, as one of the co-authors of the famous EPR paper, Albert Einstein, Boris Podolsky, and Nathan Rosen, ``Can Quantum-Mechanical Description of Physical Reality be considered Complete?'', Phys. Rev. 47, 770-780 (1935). Robert H. Romer, Editor

Nonlocal quantum field theory and stochastic quantum mechanics

International Nuclear Information System (INIS)

Namsrai, K.

1986-01-01

This volume presents a systematic development of the implications to both quantum mechanics and quantum field theory of the hypothesis of a stochastic structure of space-time. Some applications to elementary particle physics are also considered. Part 1 is concerned with nonlocal quantum field theory and, among other topics, deals with quantized fields, electromagnetic and weak processes, the Schroedinger equation, and functional methods and their applications. Part 2 presents an introduction to stochastic mechanics and many specific problems of interest are discussed. (Auth.)
Tunneling conductance in superconductor-hybrid double quantum dots Josephson junction

Science.gov (United States)

Chamoli, Tanuj; Ajay

2018-05-01

The present work deals with the theoretical model study to analyse the tunneling conductance across a superconductor hybrid double quantum dots tunnel junction (S-DQD-S). Recently, there are many experimental works where the Josephson current across such nanoscopic junction is found to be dependent on nature of the superconducting electrodes, coupling of the hybrid double quantum dot's electronic states with the electronic states of the superconductors and nature of electronic structure of the coupled dots. For this, we have attempted a theoretical model containing contributions of BCS superconducting leads, magnetic coupled quantum dot states and coupling of superconducting leads with QDs. In order to include magnetic coupled QDs the contributions of competitive Kondo and Ruderman-Kittel- Kasuya-Yosida (RKKY) interaction terms are also introduced through many body effects in the model Hamiltonian at low temperatures (where Kondo temperature TK tunnel junctions. Tunneling conductance is proportional to DOS, hence we can analyse it's behaviour with the help of DOS.
Learn Quantum Mechanics with Haskell

Directory of Open Access Journals (Sweden)

Scott N. Walck

2016-11-01

Full Text Available To learn quantum mechanics, one must become adept in the use of various mathematical structures that make up the theory; one must also become familiar with some basic laboratory experiments that the theory is designed to explain. The laboratory ideas are naturally expressed in one language, and the theoretical ideas in another. We present a method for learning quantum mechanics that begins with a laboratory language for the description and simulation of simple but essential laboratory experiments, so that students can gain some intuition about the phenomena that a theory of quantum mechanics needs to explain. Then, in parallel with the introduction of the mathematical framework on which quantum mechanics is based, we introduce a calculational language for describing important mathematical objects and operations, allowing students to do calculations in quantum mechanics, including calculations that cannot be done by hand. Finally, we ask students to use the calculational language to implement a simplified version of the laboratory language, bringing together the theoretical and laboratory ideas.
Emergent quantum mechanics without wavefunctions

Science.gov (United States)

Mesa Pascasio, J.; Fussy, S.; Schwabl, H.; Grössing, G.

2016-03-01

We present our model of an Emergent Quantum Mechanics which can be characterized by “realism without pre-determination”. This is illustrated by our analytic description and corresponding computer simulations of Bohmian-like “surreal” trajectories, which are obtained classically, i.e. without the use of any quantum mechanical tool such as wavefunctions. However, these trajectories do not necessarily represent ontological paths of particles but rather mappings of the probability density flux in a hydrodynamical sense. Modelling emergent quantum mechanics in a high-low intesity double slit scenario gives rise to the “quantum sweeper effect” with a characteristic intensity pattern. This phenomenon should be experimentally testable via weak measurement techniques.
Supersymmetric symplectic quantum mechanics

Science.gov (United States)

de Menezes, Miralvo B.; Fernandes, M. C. B.; Martins, Maria das Graças R.; Santana, A. E.; Vianna, J. D. M.

2018-02-01

Symplectic Quantum Mechanics SQM considers a non-commutative algebra of functions on a phase space Γ and an associated Hilbert space HΓ to construct a unitary representation for the Galilei group. From this unitary representation the Schrödinger equation is rewritten in phase space variables and the Wigner function can be derived without the use of the Liouville-von Neumann equation. In this article we extend the methods of supersymmetric quantum mechanics SUSYQM to SQM. With the purpose of applications in quantum systems, the factorization method of the quantum mechanical formalism is then set within supersymmetric SQM. A hierarchy of simpler hamiltonians is generated leading to new computation tools for solving the eigenvalue problem in SQM. We illustrate the results by computing the states and spectra of the problem of a charged particle in a homogeneous magnetic field as well as the corresponding Wigner function.
Search for violations of quantum mechanics

International Nuclear Information System (INIS)

Ellis, J.; Hagelin, J.S.; Nanopoulos, D.V.; Srednicki, M.

1984-01-01

The treatment of quantum effects in gravitational fields indicates that pure states may evolve into mixed states, and Hawking has proposed modification of the axioms of field theory which incorporate the corresponding violation of quantum mechanics. In this paper we propose a modified hamiltonian equation of motion for density matrices and use it to interpret upper bounds on the violation of quantum mechanics in different phenomenological situations. We apply our formalism to the K 0 -anti K 0 system and to long baseline neutron interferometry experiments. In both cases we find upper bounds of about 2x10 -21 GeV on contributions to the single particle 'hamiltonian' which violate quantum mechanical coherence. We discuss how these limits might be improved in the future, and consider the relative significance of other successful tests of quantum mechanics. An appendix contains model estimates of the magnitude of effects violating quantum mechanics. (orig.)
Emerging interpretations of quantum mechanics and recent progress in quantum measurement

International Nuclear Information System (INIS)

Clarke, M L

2014-01-01

The focus of this paper is to provide a brief discussion on the quantum measurement process, by reviewing select examples highlighting recent progress towards its understanding. The areas explored include an outline of the measurement problem, the standard interpretation of quantum mechanics, quantum to classical transition, types of measurement (including weak and projective measurements) and newly emerging interpretations of quantum mechanics (decoherence theory, objective reality, quantum Darwinism and quantum Bayesianism). (paper)
Fundamentals of quantum mechanics

CERN Document Server

House, J E

2017-01-01

Fundamentals of Quantum Mechanics, Third Edition is a clear and detailed introduction to quantum mechanics and its applications in chemistry and physics. All required math is clearly explained, including intermediate steps in derivations, and concise review of the math is included in the text at appropriate points. Most of the elementary quantum mechanical models-including particles in boxes, rigid rotor, harmonic oscillator, barrier penetration, hydrogen atom-are clearly and completely presented. Applications of these models to selected “real world” topics are also included. This new edition includes many new topics such as band theory and heat capacity of solids, spectroscopy of molecules and complexes (including applications to ligand field theory), and small molecules of astrophysical interest.
Tunneling time in space fractional quantum mechanics

Science.gov (United States)

Hasan, Mohammad; Mandal, Bhabani Prasad

2018-02-01

We calculate the time taken by a wave packet to travel through a classically forbidden region of space in space fractional quantum mechanics. We obtain the close form expression of tunneling time from a rectangular barrier by stationary phase method. We show that tunneling time depends upon the width b of the barrier for b → ∞ and therefore Hartman effect doesn't exist in space fractional quantum mechanics. Interestingly we found that the tunneling time monotonically reduces with increasing b. The tunneling time is smaller in space fractional quantum mechanics as compared to the case of standard quantum mechanics. We recover the Hartman effect of standard quantum mechanics as a special case of space fractional quantum mechanics.
Young’s modulus calculations for cellulose Iß by MM3 and quantum mechanics

Science.gov (United States)

Quantum mechanics (QM) and molecular mechanics (MM) calculations were performed to elucidate Young’s moduli for a series of cellulose Iß models. Computations using the second generation empirical force field MM3 with a disaccharide cellulose model, 1,4'-O-dimethyl-ß-cellobioside (DMCB), and an analo...
Scalable Quantum Simulation of Molecular Energies

Directory of Open Access Journals (Sweden)

P. J. J. O’Malley

2016-07-01

Full Text Available We report the first electronic structure calculation performed on a quantum computer without exponentially costly precompilation. We use a programmable array of superconducting qubits to compute the energy surface of molecular hydrogen using two distinct quantum algorithms. First, we experimentally execute the unitary coupled cluster method using the variational quantum eigensolver. Our efficient implementation predicts the correct dissociation energy to within chemical accuracy of the numerically exact result. Second, we experimentally demonstrate the canonical quantum algorithm for chemistry, which consists of Trotterization and quantum phase estimation. We compare the experimental performance of these approaches to show clear evidence that the variational quantum eigensolver is robust to certain errors. This error tolerance inspires hope that variational quantum simulations of classically intractable molecules may be viable in the near future.
Study of the dynamics of the lower hybrid wave during current drive in tokamaks and of the Weyl-Wigner in quantum mechanics

International Nuclear Information System (INIS)

Bizarro, J.P.

1993-10-01

A comprehensive and detailed investigation is presented on the dynamics of the lower hybrid wave during current drive in tokamaks in situations where toroidally induced ray stochasticity is important and on the Weyl-Wigner formalism for rotation angle and angular momentum variables in quantum mechanics. It is shown that ray-tracing and Fokker-Planck codes are reliable tools for modelling the physics of lower-hybrid current drive provided a large number of rays is used when stochastic effects are important, and, in particular, that such codes are capable of reproducing the experimentally observed features of the hard X-ray emission. The balance between the wave damping and the stochastic divergence of nearby ray trajectories appears to be of great importance in governing the dynamics of the launched power spectrum and in establishing the characteristics of the deposition patterns. The implications of rotational periodicity and of angular momentum quantization for the Weyl-Wigner formalism are analyzed. Particular attention is paid to discreteness and its consequences: importance of evenness and oddness, use of two difference operators instead of one differential operator. 24 refs
Structural Interplay - Tuning Mechanics in Peptide-Polyurea Hybrids

Science.gov (United States)

Korley, Lashanda

Utilizing cues from natural materials, we have been inspired to explore the hierarchical arrangement critical to energy absorption and mechanical enhancement in synthetic systems. Of particular interest is the soft domain ordering proposed as a contributing element to the observed toughness in spider silk. Multiblock copolymers, are ideal and dynamic systems in which to explore this approach via variations in secondary structure of nature's building blocks - peptides. We have designed a new class of polyurea hybrids that incorporate peptidic copolymers as the soft segment. The impact of hierarchical ordering on the thermal, mechanical, and morphological behavior of these bio-inspired polyurethanes with a siloxane-based, peptide soft segment was investigated. These peptide-polyurethane/urea hybrids were microphase segregated, and the beta-sheet secondary structure of the soft segment was preserved during polymerization and film casting. Toughness enhancement at low strains was achieved, but the overall extensibility of the peptide-incorporated systems was reduced due to the unique hard domain organization. To decouple the secondary structure influence in the siloxane-peptide soft segment from mechanics dominated by the hard domain, we also developed non-chain extended peptide-polyurea hybrids in which the secondary structure (beta sheet vs. alpha helix) was tuned via choice of peptide and peptide length. It was shown that this structural approach allowed tailoring of extensibility, toughness, and modulus. The sheet-dominant hybrid materials were typically tougher and more elastic due to intermolecular H-bonding facilitating load distribution, while the helical-prevalent systems generally exhibited higher stiffness. Recently, we have explored the impact of a molecular design strategy that overlays a covalent and physically crosslinked architecture in these peptide-polyurea hybrids, demonstrating that physical constraints in the network hybrids influences peptide
Topical review: spins and mechanics in diamond

Science.gov (United States)

Lee, Donghun; Lee, Kenneth W.; Cady, Jeffrey V.; Ovartchaiyapong, Preeti; Bleszynski Jayich, Ania C.

2017-03-01

There has been rapidly growing interest in hybrid quantum devices involving a solid-state spin and a macroscopic mechanical oscillator. Such hybrid devices create exciting opportunities to mediate interactions between disparate quantum bits (qubits) and to explore the quantum regime of macroscopic mechanical objects. In particular, a system consisting of the nitrogen-vacancy defect center (NV center) in diamond coupled to a high-quality-factor mechanical oscillator is an appealing candidate for such a hybrid quantum device, as it utilizes the highly coherent and versatile spin properties of the defect center. In this paper, we will review recent experimental progress on diamond-based hybrid quantum devices in which the spin and orbital dynamics of single defects are driven by the motion of a mechanical oscillator. In addition, we discuss prospective applications for this device, including long-range, phonon-mediated spin-spin interactions, and phonon cooling in the quantum regime. We conclude the review by evaluating the experimental limitations of current devices and identifying alternative device architectures that may reach the strong coupling regime.
A modern approach to quantum mechanics

CERN Document Server

Townsend, John S

2012-01-01

Using an innovative approach that students find both accessible and exciting, A Modern Approach to Quantum Mechanics, Second Edition lays out the foundations of quantum mechanics through the physics of intrinsic spin. Written to serve as the primary textbook for an upper-division course in quantum mechanics, Townsend's text gives professors and students a refreshing alternative to the old style of teaching, by allowing the basic physics of spin systems to drive the introduction of concepts such as Dirac notation, operators, eigenstates and eigenvalues, time evolution in quantum mechanics, and entanglement. Chapters 6 through 10 cover the more traditional subjects in wave mechanics-the Schrodinger equation in position space, the harmonic oscillator, orbital angular momentum, and central potentials-but they are motivated by the foundations developed in the earlier chapters. Students using this text will perceive wave mechanics as an important aspect of quantum mechanics, but not necessarily the core of the subj...
Progress in post-quantum mechanics

Science.gov (United States)

Sarfatti, Jack

2017-05-01

Newton's mechanics in the 17th century increased the lethality of artillery. Thermodynamics in the 19th led to the steam-powered industrial revolution. Maxwell's unification of electricity, magnetism and light gave us electrical power, the telegraph, radio and television. The discovery of quantum mechanics in the 20th century by Planck, Bohr, Einstein, Schrodinger, Heisenberg led to the creation of the atomic and hydrogen bombs as well as computer chips, the world-wide-web and Silicon Valley's multibillion dollar corporations. The lesson is that breakthroughs in fundamental physics, both theoretical and experimental, have always led to profound technological wealth-creating industries and will continue to do so. There is now a new revolution brewing in quantum mechanics that can be divided into three periods. The first quantum revolution was from 1900 to about 1975. The second quantum information/computer revolution was from about 1975 to 2015. (The early part of this story is told by Kaiser in his book, How the Hippies Saved Physics, how a small group of Berkeley/San Francisco physicists triggered that second revolution.) The third quantum revolution is how an extension of quantum mechanics may lead to the understanding of consciousness as a natural physical phenomenon that can emerge in many material substrates, not only in our carbon-based biochemistry. In particular, this new post-quantum mechanics may lead to naturally conscious artificial intelligence in nano-electronic machines, as well as perhaps extending human life spans to hundreds of years and more.
Development of a model for the rational design of molecular imprinted polymer: Computational approach for combined molecular dynamics/quantum mechanics calculations

International Nuclear Information System (INIS)

Dong Cunku; Li Xin; Guo Zechong; Qi Jingyao

2009-01-01

A new rational approach for the preparation of molecularly imprinted polymer (MIP) based on the combination of molecular dynamics (MD) simulations and quantum mechanics (QM) calculations is described in this work. Before performing molecular modeling, a virtual library of functional monomers was created containing forty frequently used monomers. The MD simulations were first conducted to screen the top three monomers from virtual library in each porogen-acetonitrile, chloroform and carbon tetrachloride. QM simulations were then performed with an aim to select the optimum monomer and progen solvent in which the QM simulations were carried out; the monomers giving the highest binding energies were chosen as the candidate to prepare MIP in its corresponding solvent. The acetochlor, a widely used herbicide, was chosen as the target analyte. According to the theoretical calculation results, the MIP with acetochlor as template was prepared by emulsion polymerization method using N,N-methylene bisacrylamide (MBAAM) as functional monomer and divinylbenzene (DVB) as cross-linker in chloroform. The synthesized MIP was then tested by equilibrium-adsorption method, and the MIP demonstrated high removal efficiency to the acetochlor. Mulliken charge distribution and 1 H NMR spectroscopy of the synthesized MIP provided insight on the nature of recognition during the imprinting process probing the governing interactions for selective binding site formation at a molecular level. We think the computer simulation method first proposed in this paper is a novel and reliable method for the design and synthesis of MIP.
Magnetic polyoxometalates: from molecular magnetism to molecular spintronics and quantum computing.

Science.gov (United States)

Clemente-Juan, Juan M; Coronado, Eugenio; Gaita-Ariño, Alejandro

2012-11-21

In this review we discuss the relevance of polyoxometalate (POM) chemistry to provide model objects in molecular magnetism. We present several potential applications in nanomagnetism, in particular, in molecular spintronics and quantum computing.
Pseudo-Hermitian Representation of Quantum Mechanics

International Nuclear Information System (INIS)

Mustafazade, A.

2008-01-01

I will outline a formulation of quantum mechanics in which the inner product on the Hilbert space of a quantum system is treated as a degree of freedom. I will outline some of the basic mathematical and conceptual features of the resulting theory and discuss some of its applications. In particular, I will present a quantum mechanical analogue of Einstein's field equations that links the inner product of the Hilbert space and the Hamiltonian of the system and discuss how the resulting theory can be used to address a variety of problems in classical electrodynamics, relativistic quantum mechanics, and quantum computation
Lectures on quantum mechanics

CERN Document Server

Weinberg, Steven

2013-01-01

Nobel Laureate Steven Weinberg combines his exceptional physical insight with his gift for clear exposition to provide a concise introduction to modern quantum mechanics. Ideally suited to a one-year graduate course, this textbook is also a useful reference for researchers. Readers are introduced to the subject through a review of the history of quantum mechanics and an account of classic solutions of the Schrödinger equation, before quantum mechanics is developed in a modern Hilbert space approach. The textbook covers many topics not often found in other books on the subject, including alternatives to the Copenhagen interpretation, Bloch waves and band structure, the Wigner–Eckart theorem, magic numbers, isospin symmetry, the Dirac theory of constrained canonical systems, general scattering theory, the optical theorem, the 'in-in' formalism, the Berry phase, Landau levels, entanglement and quantum computing. Problems are included at the ends of chapters, with solutions available for instructors at www.cam...

Physicochemical properties of hybrid graphene-lead sulfide quantum dots prepared by supercritical ethanol

Science.gov (United States)

Tavakoli, Mohammad Mahdi; Tayyebi, Ahmad; Simchi, Abdolreza; Aashuri, Hossein; Outokesh, Mohmmad; Fan, Zhiyong

2015-01-01

Recently, hybrid graphene-quantum dot systems have attracted increasing attention for the next-generation optoelectronic devices such as ultrafast photo-detectors and solar energy harvesting. In this paper, a novel, one-step, reproducible, and solution-processed method is introduced to prepare hybrid graphene-PbS colloids by employing supercritical ethanol. In the hybrid nanocomposite, PbS quantum dots ( 3 nm) are decorated on the reduced graphene oxide (rGO) nanosheets ( 1 nm thickness and less than 1 micron lengths). By employing X-ray photoelectron and Raman and infrared spectroscopy techniques, it is shown that the rGO nanosheets are bonded to PbS nanocrystals through carboxylic bonds. Passivation of {111} planes of PbS quantum dots with rGO nanosheets is demonstrated by employing density function theory. Quenching of the photoluminescence emission of PbS nanocrystals through coupling with graphene sheets is also shown. In order to illustrate that the developed preparation method does not impair the quantum efficiency of the PbS nanocrystals, the photovoltaic efficiency of solar cell device is reported and compared with oleic acid-capped PbS colloidal quantum dot solar cells. By employing the "Hall effect" measurement, it is shown that the carrier mobility is significantly increased (by two orders of magnitudes) in the presence of graphene nanosheets.
Quantum Mechanical Earth: Where Orbitals Become Orbits

Science.gov (United States)

Keeports, David

2012-01-01

Macroscopic objects, although quantum mechanical by nature, conform to Newtonian mechanics under normal observation. According to the quantum mechanical correspondence principle, quantum behavior is indistinguishable from classical behavior in the limit of very large quantum numbers. The purpose of this paper is to provide an example of the…
Quantum mechanics in Hilbert space

CERN Document Server

Prugovecki, Eduard

1981-01-01

A critical presentation of the basic mathematics of nonrelativistic quantum mechanics, this text is suitable for courses in functional analysis at the advanced undergraduate and graduate levels. Its readable and self-contained form is accessible even to students without an extensive mathematical background. Applications of basic theorems to quantum mechanics make it of particular interest to mathematicians working in functional analysis and related areas.This text features the rigorous proofs of all the main functional-analytic statements encountered in books on quantum mechanics. It fills the
Analytical energy spectrum for hybrid mechanical systems

International Nuclear Information System (INIS)

Zhong, Honghua; Xie, Qiongtao; Lee, Chaohong; Guan, Xiwen; Gao, Kelin; Batchelor, Murray T

2014-01-01

We investigate the energy spectrum for hybrid mechanical systems described by non-parity-symmetric quantum Rabi models. A set of analytical solutions in terms of the confluent Heun functions and their analytical energy spectrum is obtained. The analytical energy spectrum includes regular and exceptional parts, which are both confirmed by direct numerical simulation. The regular part is determined by the zeros of the Wronskian for a pair of analytical solutions. The exceptional part is relevant to the isolated exact solutions and its energy eigenvalues are obtained by analyzing the truncation conditions for the confluent Heun functions. By analyzing the energy eigenvalues for exceptional points, we obtain the analytical conditions for the energy-level crossings, which correspond to two-fold energy degeneracy. (paper)
Measurement theory in quantum mechanics

International Nuclear Information System (INIS)

Klein, G.

1980-01-01

It is assumed that consciousness, memory and liberty (within the limits of the quantum mechanics indeterminism) are fundamental properties of elementary particles. Then, using this assumption it is shown how measurements and observers may be introduced in a natural way in the quantum mechanics theory. There are no longer fundamental differences between macroscopic and microscopic objects, between classical and quantum objects, between observer and object. Thus, discrepancies and paradoxes have disappeared from the conventional quantum mechanics theory. One consequence of the cumulative memory of the particles is that the sum of negentropy plus information is a constant. Using this theory it is also possible to explain the 'paranormal' phenomena and what is their difference from the 'normal' ones [fr
Emergent quantum mechanics without wavefunctions

International Nuclear Information System (INIS)

Pascasio, J Mesa; Fussy, S; Schwabl, H; Grössing, G

2016-01-01

We present our model of an Emergent Quantum Mechanics which can be characterized by “realism without pre-determination”. This is illustrated by our analytic description and corresponding computer simulations of Bohmian-like “surreal” trajectories, which are obtained classically, i.e. without the use of any quantum mechanical tool such as wavefunctions. However, these trajectories do not necessarily represent ontological paths of particles but rather mappings of the probability density flux in a hydrodynamical sense. Modelling emergent quantum mechanics in a high-low intesity double slit scenario gives rise to the “quantum sweeper effect” with a characteristic intensity pattern. This phenomenon should be experimentally testable via weak measurement techniques. (paper)
Randomness and locality in quantum mechanics

International Nuclear Information System (INIS)

Bub, J.

1976-01-01

This paper considers the problem of representing the statistical states of a quantum mechanical system by measures on a classical probability space. The Kochen and Specker theorem proves the impossibility of embedding the possibility structure of a quantum mechanical system into a Boolean algebra. It is shown that a hidden variable theory involves a Boolean representation which is not an embedding, and that such a representation cannot recover the quantum statistics for sequential probabilities without introducing a randomization process for the hidden variables which is assumed to apply only on measurement. It is suggested that the relation of incompatability is to be understood as a type of stochastic independence, and that the indeterminism of a quantum mechanical system is engendered by the existence of independent families of properties. Thus, the statistical relations reflect the possibility structure of the system: the probabilities are logical. The hidden variable thesis is influenced by the Copenhagen interpretation of quantum mechanics, i.e. by some version of the disturbance theory of measurement. Hence, the significance of the representation problem is missed, and the completeness of quantum mechanics is seen to turn on the possibility of recovering the quantum statistics by a hidden variable scheme which satisfies certain physically motivated conditions, such as locality. Bell's proof that no local hidden variable theory can reproduce the statistical relations of quantum mechanics is considered. (Auth.)
Classical Electrodynamics Coupled to Quantum Mechanics for Calculation of Molecular Optical Properties: a RT-TDDFT/FDTD Approach

Energy Technology Data Exchange (ETDEWEB)

Chen, Hanning; McMahon, J. M.; Ratner, Mark A.; Schatz, George C.

2010-09-02

A new multiscale computational methodology was developed to effectively incorporate the scattered electric field of a plasmonic nanoparticle into a quantum mechanical (QM) optical property calculation for a nearby dye molecule. For a given location of the dye molecule with respect to the nanoparticle, a frequency-dependent scattering response function was first determined by the classical electrodynamics (ED) finite-difference time-domain (FDTD) approach. Subsequently, the time-dependent scattered electric field at the dye molecule was calculated using the FDTD scattering response function through a multidimensional Fourier transform to reflect the effect of polarization of the nanoparticle on the local field at the molecule. Finally, a real-time time-dependent density function theory (RT-TDDFT) approach was employed to obtain a desired optical property (such as absorption cross section) of the dye molecule in the presence of the nanoparticle’s scattered electric field. Our hybrid QM/ED methodology was demonstrated by investigating the absorption spectrum of the N3 dye molecule and the Raman spectrum of pyridine, both of which were shown to be significantly enhanced by a 20 nm diameter silver sphere. In contrast to traditional quantum mechanical optical calculations in which the field at the molecule is entirely determined by intensity and polarization direction of the incident light, in this work we show that the light propagation direction as well as polarization and intensity are important to nanoparticle-bound dye molecule response. At no additional computation cost compared to conventional ED and QM calculations, this method provides a reliable way to couple the response of the dye molecule’s individual electrons to the collective dielectric response of the nanoparticle.
On quantum gravity and the many-worlds interpretation of quantum mechanics

International Nuclear Information System (INIS)

Smolin, L.

1984-01-01

The paper examines the interpretation of quantum mechanics and the quantum theory of gravity. Foundational problems in quantum gravity; the many-worlds interpretation of quantum mechanics; the role of observation in the many-worlds and in the minimal relative state interpretations; and advantages of the many-worlds interpretation; are all discussed. (U.K.)
Recent advances toward a general purpose linear-scaling quantum force field.

Science.gov (United States)

Giese, Timothy J; Huang, Ming; Chen, Haoyuan; York, Darrin M

2014-09-16

Conspectus There is need in the molecular simulation community to develop new quantum mechanical (QM) methods that can be routinely applied to the simulation of large molecular systems in complex, heterogeneous condensed phase environments. Although conventional methods, such as the hybrid quantum mechanical/molecular mechanical (QM/MM) method, are adequate for many problems, there remain other applications that demand a fully quantum mechanical approach. QM methods are generally required in applications that involve changes in electronic structure, such as when chemical bond formation or cleavage occurs, when molecules respond to one another through polarization or charge transfer, or when matter interacts with electromagnetic fields. A full QM treatment, rather than QM/MM, is necessary when these features present themselves over a wide spatial range that, in some cases, may span the entire system. Specific examples include the study of catalytic events that involve delocalized changes in chemical bonds, charge transfer, or extensive polarization of the macromolecular environment; drug discovery applications, where the wide range of nonstandard residues and protonation states are challenging to model with purely empirical MM force fields; and the interpretation of spectroscopic observables. Unfortunately, the enormous computational cost of conventional QM methods limit their practical application to small systems. Linear-scaling electronic structure methods (LSQMs) make possible the calculation of large systems but are still too computationally intensive to be applied with the degree of configurational sampling often required to make meaningful comparison with experiment. In this work, we present advances in the development of a quantum mechanical force field (QMFF) suitable for application to biological macromolecules and condensed phase simulations. QMFFs leverage the benefits provided by the LSQM and QM/MM approaches to produce a fully QM method that is able to
Maximally causal quantum mechanics

International Nuclear Information System (INIS)

Roy, S.M.

1998-01-01

We present a new causal quantum mechanics in one and two dimensions developed recently at TIFR by this author and V. Singh. In this theory both position and momentum for a system point have Hamiltonian evolution in such a way that the ensemble of system points leads to position and momentum probability densities agreeing exactly with ordinary quantum mechanics. (author)
All-optical quantum computing with a hybrid solid-state processing unit

International Nuclear Information System (INIS)

Pei Pei; Zhang Fengyang; Li Chong; Song Heshan

2011-01-01

We develop an architecture of a hybrid quantum solid-state processing unit for universal quantum computing. The architecture allows distant and nonidentical solid-state qubits in distinct physical systems to interact and work collaboratively. All the quantum computing procedures are controlled by optical methods using classical fields and cavity QED. Our methods have a prominent advantage of the insensitivity to dissipation process benefiting from the virtual excitation of subsystems. Moreover, the quantum nondemolition measurements and state transfer for the solid-state qubits are proposed. The architecture opens promising perspectives for implementing scalable quantum computation in a broader sense that different solid-state systems can merge and be integrated into one quantum processor afterward.
Universal quantum gates for photon-atom hybrid systems assisted by bad cavities

Science.gov (United States)

Wang, Guan-Yu; Liu, Qian; Wei, Hai-Rui; Li, Tao; Ai, Qing; Deng, Fu-Guo

2016-01-01

We present two deterministic schemes for constructing a CNOT gate and a Toffoli gate on photon-atom and photon-atom-atom hybrid quantum systems assisted by bad cavities, respectively. They are achieved by cavity-assisted photon scattering and work in the intermediate coupling region with bad cavities, which relaxes the difficulty of their implementation in experiment. Also, bad cavities are feasible for fast quantum operations and reading out information. Compared with previous works, our schemes do not need any auxiliary qubits and measurements. Moreover, the schematic setups for these gates are simple, especially that for our Toffoli gate as only a quarter wave packet is used to interact the photon with each of the atoms every time. These atom-cavity systems can be used as the quantum nodes in long-distance quantum communication as their relatively long coherence time is suitable for multi-time operations between the photon and the system. Our calculations show that the average fidelities and efficiencies of our two universal hybrid quantum gates are high with current experimental technology. PMID:27067992
QUANTUM MECHANICS. Quantum squeezing of motion in a mechanical resonator.

Science.gov (United States)

Wollman, E E; Lei, C U; Weinstein, A J; Suh, J; Kronwald, A; Marquardt, F; Clerk, A A; Schwab, K C

2015-08-28

According to quantum mechanics, a harmonic oscillator can never be completely at rest. Even in the ground state, its position will always have fluctuations, called the zero-point motion. Although the zero-point fluctuations are unavoidable, they can be manipulated. Using microwave frequency radiation pressure, we have manipulated the thermal fluctuations of a micrometer-scale mechanical resonator to produce a stationary quadrature-squeezed state with a minimum variance of 0.80 times that of the ground state. We also performed phase-sensitive, back-action evading measurements of a thermal state squeezed to 1.09 times the zero-point level. Our results are relevant to the quantum engineering of states of matter at large length scales, the study of decoherence of large quantum systems, and for the realization of ultrasensitive sensing of force and motion. Copyright © 2015, American Association for the Advancement of Science.
Elementary quantum mechanics

CERN Document Server

Saxon, David S

2012-01-01

Based on lectures for an undergraduate UCLA course in quantum mechanics, this volume focuses on the formulas of quantum mechanics rather than applications. Widely used in both upper-level undergraduate and graduate courses, it offers a broad self-contained survey rather than in-depth treatments.Topics include the dual nature of matter and radiation, state functions and their interpretation, linear momentum, the motion of a free particle, Schrödinger's equation, approximation methods, angular momentum, and many other subjects. In the interests of keeping the mathematics as simple as possible, m
Contact geometry and quantum mechanics

Science.gov (United States)

Herczeg, Gabriel; Waldron, Andrew

2018-06-01

We present a generally covariant approach to quantum mechanics in which generalized positions, momenta and time variables are treated as coordinates on a fundamental "phase-spacetime". We show that this covariant starting point makes quantization into a purely geometric flatness condition. This makes quantum mechanics purely geometric, and possibly even topological. Our approach is especially useful for time-dependent problems and systems subject to ambiguities in choices of clock or observer. As a byproduct, we give a derivation and generalization of the Wigner functions of standard quantum mechanics.
Nanogel-quantum dot hybrid nanoparticles for live cell imaging

International Nuclear Information System (INIS)

Hasegawa, Urara; Nomura, Shin-ichiro M.; Kaul, Sunil C.; Hirano, Takashi; Akiyoshi, Kazunari

2005-01-01

We report here a novel carrier of quantum dots (QDs) for intracellular labeling. Monodisperse hybrid nanoparticles (38 nm in diameter) of QDs were prepared by simple mixing with nanogels of cholesterol-bearing pullulan (CHP) modified with amino groups (CHPNH 2 ). The CHPNH 2 -QD nanoparticles were effectively internalized into the various human cells examined. The efficiency of cellular uptake was much higher than that of a conventional carrier, cationic liposome. These hybrid nanoparticles could be a promising fluorescent probe for bioimaging
Theoretical physics. Quantum mechanics

International Nuclear Information System (INIS)

Rebhan, Eckhard

2008-01-01

From the first in two comprehensive volumes appeared Theoretical Physics of the author by this after Mechanics and Electrodynamics also Quantum mechanics appears as thinner single volume. First the illustrative approach via wave mechanics is reproduced. The more abstract Hilbert-space formulation introduces the author later by postulates, which are because of the preceding wave mechanics sufficiently plausible. All concepts of quantum mechanics, which contradict often to the intuitive understanding formed by macroscopic experiences, are extensively discussed and made by means of many examples as well as problems - in the largest part provided with solutions - understandable. To the interpretation of quantum mechanics an extensive special chapter is dedicated. this book arose from courses on theoretical physics, which the author has held at the Heinrich-Heine University in Duesseldorf, and was in numerous repetitions fitted to the requirement of the studyings. it is so designed that it is also after the study suited as reference book or for the renewing. All problems are very thoroughly and such extensively studied that each step is separately reproducible. About motivation and good understandability is cared much
Quantum mechanics and computation

International Nuclear Information System (INIS)

Cirac Sasturain, J. I.

2000-01-01

We review how some of the basic principles of Quantum Mechanics can be used in the field of computation. In particular, we explain why a quantum computer can perform certain tasks in a much more efficient way than the computers we have available nowadays. We give the requirements for a quantum system to be able to implement a quantum computer and illustrate these requirements in some particular physical situations. (Author) 16 refs
Chemical dynamics in the gas phase: Time-dependent quantum mechanics of chemical reactions

Energy Technology Data Exchange (ETDEWEB)

Gray, S.K. [Argonne National Laboratory, IL (United States)

1993-12-01

A major goal of this research is to obtain an understanding of the molecular reaction dynamics of three and four atom chemical reactions using numerically accurate quantum dynamics. This work involves: (i) the development and/or improvement of accurate quantum mechanical methods for the calculation and analysis of the properties of chemical reactions (e.g., rate constants and product distributions), and (ii) the determination of accurate dynamical results for selected chemical systems, which allow one to compare directly with experiment, determine the reliability of the underlying potential energy surfaces, and test the validity of approximate theories. This research emphasizes the use of recently developed time-dependent quantum mechanical methods, i.e. wave packet methods.

Mechanical Properties, Cytocompatibility and Manufacturability of Chitosan:PEGDA Hybrid-Gel Scaffolds by Stereolithography.

Science.gov (United States)

Morris, Viola B; Nimbalkar, Siddharth; Younesi, Mousa; McClellan, Phillip; Akkus, Ozan

2017-01-01

Extracellular matrix mimetic hydrogels which hybridize synthetic and natural polymers offer molecularly-tailored, bioactive properties and tunable mechanical strength. In addition, 3D bioprinting by stereolithography allows fabrication of internal pores and defined macroscopic shapes. In this study, we formulated a hybrid biocompatible resin using natural and synthetic polymers (chitosan and polyethylene glycol diacrylate (PEGDA), respectively) by controlling molecular weight of chitosan, feed-ratios, and photo-initiator concentration. Ear-shaped, hybrid scaffolds were fabricated by a stereolithographic method using a 405 nm laser. Hybrid hydrogel scaffolds of chitosan (50-190 kDa) and PEGDA (575 Da) were mixed at varying feed-ratios. Some of the cationic, amino groups of chitosan were neutralized by dialysis in acidic solution containing chitosan in excess of sodium acetate solution to inhibit quenching of newly formed photoradicals. A feed-ratio of 1:7.5 was found to be the most appropriate of the formulations considered in this study in terms of mechanical properties, cell adhesion, and printability. The biofabricated hybrid scaffold showed interconnected, homogeneous pores with a nominal pore size of 50 µm and an elastic modulus of ~400 kPa. Moreover, long-term cell viability and cell spreading was observed via actin filament staining. Printability of the biocompatible resin was confirmed by printing thresholded MR images of an ear and the feed ratio of 1:7.5 provided the most faithful reproduction of the shape. To the best of our knowledge, this is the first report of stereolithographic printing hybridizing cell-adhesive properties of chitosan with mechanical robustness of PEG in scaffolds suitable for repair of complex tissue geometries, such as those of the human ear.
Molecular dynamics simulation of joining process of Ag-Au nanowires and mechanical properties of the hybrid nanojoint

Directory of Open Access Journals (Sweden)

Su Ding

2015-05-01

Full Text Available The nanojoining process of Ag-Au hybrid nanowires at 800K was comprehensively studied by virtue of molecular dynamics (MD simulation. Three kinds of configurations including end-to-end, T-like and X-like were built in the simulation aiming to understand the nanojoining mechanism. The detailed dynamic evolution of atoms, crystal structure transformation and defects development during the nanojoining processes were performed. The results indicate that there are two stages in the nanojoining process of Ag-Au nanowires which are atom diffusion and new bonds formation. Temperature is a key parameter affecting both stages ascribed to the energy supply and the optimum temperature for Ag-Au nanojoint with diameter of 4.08 nm has been discussed. The mechanical properties of the nanojoint were examined with simulation of tensile test on the end-to-end joint. It was revealed that the nanojoint was strong enough to resist fracture at the joining area.
Insights into Photosystem II from Isomorphous Difference Fourier Maps of Femtosecond X-ray Diffraction Data and Quantum Mechanics/Molecular Mechanics Structural Models.

Science.gov (United States)

Wang, Jimin; Askerka, Mikhail; Brudvig, Gary W; Batista, Victor S

2017-02-10

Understanding structure-function relations in photosystem II (PSII) is important for the development of biomimetic photocatalytic systems. X-ray crystallography, computational modeling, and spectroscopy have played central roles in elucidating the structure and function of PSII. Recent breakthroughs in femtosecond X-ray crystallography offer the possibility of collecting diffraction data from the X-ray free electron laser (XFEL) before radiation damage of the sample, thereby overcoming the main challenge of conventional X-ray diffraction methods. However, the interpretation of XFEL data from PSII intermediates is challenging because of the issues regarding data-processing, uncertainty on the precise positions of light oxygen atoms next to heavy metal centers, and different kinetics of the S-state transition in microcrystals compared to solution. Here, we summarize recent advances and outstanding challenges in PSII structure-function determination with emphasis on the implementation of quantum mechanics/molecular mechanics techniques combined with isomorphous difference Fourier maps, direct methods, and high-resolution spectroscopy.
The formalisms of quantum mechanics an introduction

CERN Document Server

David, Francois

2015-01-01

These lecture notes present a concise and introductory, yet as far as possible coherent, view of the main formalizations of quantum mechanics and of quantum field theories, their interrelations and their theoretical foundations. The “standard” formulation of quantum mechanics (involving the Hilbert space of pure states, self-adjoint operators as physical observables, and the probabilistic interpretation given by the Born rule) on one hand, and the path integral and functional integral representations of probabilities amplitudes on the other, are the standard tools used in most applications of quantum theory in physics and chemistry. Yet, other mathematical representations of quantum mechanics sometimes allow better comprehension and justification of quantum theory. This text focuses on two of such representations: the algebraic formulation of quantum mechanics and the “quantum logic” approach. Last but not least, some emphasis will also be put on understanding the relation between quantum physics and ...
Hybrid Materials for Molecular Sieves

NARCIS (Netherlands)

ten Elshof, Johan E.; Klein, Lisa; Aparicio, Mario; Jitianu, Andrei

2016-01-01

Hybrid microporous organosilica membranes for molecular separations made by acid-catalyzed solgel synthesis from bridged silsesquioxane precursors have demonstrated good performance in terms of flux and selectivity and remarkable hydrothermal stability in various pervaporation and gas separation
Fabrication of genetically engineered polypeptide@quantum dots hybrid nanogels for targeted imaging

Science.gov (United States)

Yang, Jie; Yao, Ming-Hao; Zhao, Dong-Hui; Zhang, Xiao-Shuai; Jin, Rui-Mei; Zhao, Yuan-Di; Liu, Bo

2017-08-01

Nanogels have been widely used as multifunctional drug delivery carriers because of high water content, biocompatibility, and high loading capability. We designed and biosynthesized two triblock artificial polypeptides PC10A and PC10ARGD as vehicles for encapsulating hydrophobic materials. These polypeptides can form nanogels by self-assembly when the concentration is below 2% ( w/ v). The physical properties of nanogels, including size, surface potential, and targeting domain, are able to be tuned. Hydrophobic materials from molecular size to nano-size can be loaded into the polypeptide nanogels to form hybrid nanogels. Hydrophobic quantum dots CdSe@ZnS below 10 nM were loaded into the polypeptide nanogels by ultrasonic treatment. Encapsulation endows hydrophobic QDs with good tunability of size, water solubility, stability, targeting, and biocompatibility. PC10ARGD nanogels and PC10ARGD@QDs hybrid nanogels showed excellent biocompatibility, which the cellular viabilities of HeLa and MCF-7 cells treated with 1% PC10ARGD nanogels and PC10ARGD@QDs hybrid nanogels contained 20 nM QDs were above 90 and 80%, respectively. PC10ARGD@QDs hybrid nanogels with an arginine-glycine-aspartic acid motif present efficient receptor-mediated endocytosis in α v β 3 overexpressing HeLa cells but not in the control MCF-7 cells as analyzed by confocal microscopy. These results demonstrate that such polypeptide nanogels as nanocarriers are expected to have great potential applications in biomedicine.
Are quantum-mechanical-like models possible, or necessary, outside quantum physics?

International Nuclear Information System (INIS)

Plotnitsky, Arkady

2014-01-01

This article examines some experimental conditions that invite and possibly require recourse to quantum-mechanical-like mathematical models (QMLMs), models based on the key mathematical features of quantum mechanics, in scientific fields outside physics, such as biology, cognitive psychology, or economics. In particular, I consider whether the following two correlative features of quantum phenomena that were decisive for establishing the mathematical formalism of quantum mechanics play similarly important roles in QMLMs elsewhere. The first is the individuality and discreteness of quantum phenomena, and the second is the irreducibly probabilistic nature of our predictions concerning them, coupled to the particular character of the probabilities involved, as different from the character of probabilities found in classical physics. I also argue that these features could be interpreted in terms of a particular form of epistemology that suspends and even precludes a causal and, in the first place, realist description of quantum objects and processes. This epistemology limits the descriptive capacity of quantum theory to the description, classical in nature, of the observed quantum phenomena manifested in measuring instruments. Quantum mechanics itself only provides descriptions, probabilistic in nature, concerning numerical data pertaining to such phenomena, without offering a physical description of quantum objects and processes. While QMLMs share their use of the quantum-mechanical or analogous mathematical formalism, they may differ by the roles, if any, the two features in question play in them and by different ways of interpreting the phenomena they considered and this formalism itself. This article will address those differences as well. (paper)
Hybrid quantum circuit with a superconducting qubit coupled to an electron spin ensemble

Energy Technology Data Exchange (ETDEWEB)

Kubo, Yuimaru; Grezes, Cecile; Vion, Denis; Esteve, Daniel; Bertet, Patrice [Quantronics Group, SPEC (CNRS URA 2464), CEA-Saclay, 91191 Gif-sur-Yvette (France); Diniz, Igor; Auffeves, Alexia [Institut Neel, CNRS, BP 166, 38042 Grenoble (France); Isoya, Jun-ichi [Research Center for Knowledge Communities, University of Tsukuba, 305-8550 Tsukuba (Japan); Jacques, Vincent; Dreau, Anais; Roch, Jean-Francois [LPQM (CNRS, UMR 8537), Ecole Normale Superieure de Cachan, 94235 Cachan (France)

2013-07-01

We report the experimental realization of a hybrid quantum circuit combining a superconducting qubit and an ensemble of electronic spins. The qubit, of the transmon type, is coherently coupled to the spin ensemble consisting of nitrogen-vacancy (NV) centers in a diamond crystal via a frequency-tunable superconducting resonator acting as a quantum bus. Using this circuit, we prepare arbitrary superpositions of the qubit states that we store into collective excitations of the spin ensemble and retrieve back into the qubit. We also report a new method for detecting the magnetic resonance of electronic spins at low temperature with a qubit using the hybrid quantum circuit, as well as our recent progress on spin echo experiments.
Stability of nuclei in peripheral collisions in the JAERI quantum molecular dynamics model

International Nuclear Information System (INIS)

Mancusi, Davide; Niita, Koji; Maruyama, Tomoyuki; Sihver, Lembit

2009-01-01

The JAERI quantum molecular dynamics (JQMD) model has been successfully used for a long time now to describe many different aspects of nuclear reactions in a unified way. In some cases, however, the JQMD model cannot produce consistent results: First, it lacks a fully relativistically covariant approach to the problem of molecular dynamics; second, the quantum-mechanical ground state of nuclei cannot be faithfully reproduced in a semiclassical framework. Therefore, we introduce R-JQMD, an improved version of JQMD that also features a new ground-state initialization algorithm for nuclei. We compare the structure of the two codes and discuss whether R-JQMD can be adjusted to improve JQMD's agreement with measured heavy-ion fragmentation cross sections
Quantum mechanical calculations to chemical accuracy

Science.gov (United States)

Bauschlicher, Charles W., Jr.; Langhoff, Stephen R.

1991-01-01

The accuracy of current molecular-structure calculations is illustrated with examples of quantum mechanical solutions for chemical problems. Two approaches are considered: (1) the coupled-cluster singles and doubles (CCSD) with a perturbational estimate of the contribution of connected triple excitations, or CCDS(T); and (2) the multireference configuration-interaction (MRCI) approach to the correlation problem. The MRCI approach gains greater applicability by means of size-extensive modifications such as the averaged-coupled pair functional approach. The examples of solutions to chemical problems include those for C-H bond energies, the vibrational frequencies of O3, identifying the ground state of Al2 and Si2, and the Lewis-Rayleigh afterglow and the Hermann IR system of N2. Accurate molecular-wave functions can be derived from a combination of basis-set saturation studies and full configuration-interaction calculations.
Quantum mechanics

CERN Document Server

Rae, Alastair I M

2007-01-01

PREFACESINTRODUCTION The Photoelectric Effect The Compton Effect Line Spectra and Atomic Structure De Broglie Waves Wave-Particle Duality The Rest of This Book THE ONE-DIMENSIONAL SCHRÖDINGER EQUATIONS The Time-Dependent Schrödinger Equation The Time-Independent Schrödinger Equation Boundary ConditionsThe Infinite Square Well The Finite Square Well Quantum Mechanical Tunneling The Harmonic Oscillator THE THREE-DIMENSIONAL SCHRÖDINGER EQUATIONS The Wave Equations Separation in Cartesian Coordinates Separation in Spherical Polar Coordinates The Hydrogenic Atom THE BASIC POSTULATES OF QUANTUM MEC
Quantum mechanics & the big world

NARCIS (Netherlands)

Wezel, Jasper van

2007-01-01

Quantum Mechanics is one of the most successful physical theories of the last century. It explains physical phenomena from the smallest to the largest lengthscales. Despite this triumph, quantum mechanics is often perceived as a mysterious theory, involving superposition states that are alien to our
Evolution from S3 to S4 States of the Oxygen-Evolving Complex in Photosystem II Monitored by Quantum Mechanics/Molecular Mechanics (QM/MM) Dynamics.

Science.gov (United States)

Narzi, Daniele; Capone, Matteo; Bovi, Daniele; Guidoni, Leonardo

2018-04-16

Water oxidation in the early steps of natural photosynthesis is fulfilled by photosystem II, which is a protein complex embedded in the thylakoid membrane inside chloroplasts. The water oxidation reaction occurs in the catalytic core of photosystem II, which consists of a Mn4Ca metal cluster, at which, after the accumulation of four oxidising equivalents through five steps (S0-S4) of the Kok-Joliot cycle, two water molecules are split into electrons, protons, and molecular oxygen. In recent years, by combining experimental and theoretical approaches, new insights have been achieved into the structural and electronic properties of different steps of the catalytic cycle. Nevertheless, the exact catalytic mechanism, especially concerning the final stages of the cycle, remains elusive and greatly debated. Herein, by means of quantum mechanics/molecular mechanics (QM/MM) molecular dynamics simulations, from the structural, electronic, and magnetic points of view, the S 3 state before and upon oxidation has been characterised. In contrast with the S 2 state, the oxidation of the S 3 state is not followed by a spontaneous proton-coupled electron-transfer event. Nevertheless, upon modelling the reduction of the tyrosine residue in photosystem II (Tyr Z ) and the protonation of Asp61, spontaneous proton transfer occurs, leading to the deprotonation of an oxygen atom bound to Mn1; thus making it available for O-O bond formation. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.
Quantum-mechanical computers and uncomputability

International Nuclear Information System (INIS)

Lloyd, S.

1993-01-01

The time evolution operator for any quantum-mechanical computer is diagonalizable, but to obtain the diagonal decomposition of a program state of the computer is as hard as actually performing the computation corresponding to the program. In particular, if a quantum-mechanical system is capable of universal computation, then the diagonal decomposition of program states is uncomputable. As a result, in a universe in which local variables support universal computation, a quantum-mechanical theory for that universe that supplies its spectrum cannot supply the spectral decomposition of the computational variables. A ''theory of everything'' can be simultaneously correct and fundamentally incomplete
Variational principle in quantum mechanics

International Nuclear Information System (INIS)

Popiez, L.

1986-01-01

The variational principle in a standard, path integral formulation of quantum mechanics (as proposed by Dirac and Feynman) appears only in the context of a classical limit n to 0 and manifests itself through the method of abstract stationary phase. Symbolically it means that a probability amplitude averaged over trajectories denotes a classical evolution operator for points in a configuration space. There exists, however, the formulation of quantum dynamics in which variational priniple is one of basic postulates. It is explained that the translation between stochastic and quantum mechanics in this case can be understood as in Nelson's stochastic mechanics
Supersymmetric quantum mechanics: another nontrivial quantum superpotential

International Nuclear Information System (INIS)

Cervero, J.M.

1991-01-01

A nontrivial example of a quantum superpotential in the framework of supersymmetric quantum mechanics is constructed using integrable soliton-like functions. The model is shown to be fully solvable and some consequences regarding the physical properties of the model such as transparence and boundary effects are discussed. (orig.)
Hybrid quantum and classical methods for computing kinetic isotope effects of chemical reactions in solutions and in enzymes.

Science.gov (United States)

Gao, Jiali; Major, Dan T; Fan, Yao; Lin, Yen-Lin; Ma, Shuhua; Wong, Kin-Yiu

2008-01-01

A method for incorporating quantum mechanics into enzyme kinetics modeling is presented. Three aspects are emphasized: 1) combined quantum mechanical and molecular mechanical methods are used to represent the potential energy surface for modeling bond forming and breaking processes, 2) instantaneous normal mode analyses are used to incorporate quantum vibrational free energies to the classical potential of mean force, and 3) multidimensional tunneling methods are used to estimate quantum effects on the reaction coordinate motion. Centroid path integral simulations are described to make quantum corrections to the classical potential of mean force. In this method, the nuclear quantum vibrational and tunneling contributions are not separable. An integrated centroid path integral-free energy perturbation and umbrella sampling (PI-FEP/UM) method along with a bisection sampling procedure was summarized, which provides an accurate, easily convergent method for computing kinetic isotope effects for chemical reactions in solution and in enzymes. In the ensemble-averaged variational transition state theory with multidimensional tunneling (EA-VTST/MT), these three aspects of quantum mechanical effects can be individually treated, providing useful insights into the mechanism of enzymatic reactions. These methods are illustrated by applications to a model process in the gas phase, the decarboxylation reaction of N-methyl picolinate in water, and the proton abstraction and reprotonation process catalyzed by alanine racemase. These examples show that the incorporation of quantum mechanical effects is essential for enzyme kinetics simulations.
Quantum mechanics in a nutshell

CERN Document Server

Mahan, Gerald D

2009-01-01

Covering the fundamentals as well as many special topics of current interest, this is the most concise, up-to-date, and accessible graduate-level textbook on quantum mechanics available. Written by Gerald Mahan, a distinguished research physicist and author of an acclaimed textbook on many-particle physics, Quantum Mechanics in a Nutshell is the distillation of many years' teaching experience. Emphasizing the use of quantum mechanics to describe actual quantum systems such as atoms and solids, and rich with interesting applications, the book proceeds from solving for the properties of a single particle in potential; to solving for two particles (the helium atom); to addressing many-particle systems. Applications include electron gas, magnetism, and Bose-Einstein Condensation; examples are carefully chosen and worked; and each chapter has numerous homework problems, many of them original
Memory-built-in quantum cloning in a hybrid solid-state spin register

Science.gov (United States)

Wang, W.-B.; Zu, C.; He, L.; Zhang, W.-G.; Duan, L.-M.

2015-07-01

As a way to circumvent the quantum no-cloning theorem, approximate quantum cloning protocols have received wide attention with remarkable applications. Copying of quantum states to memory qubits provides an important strategy for eavesdropping in quantum cryptography. We report an experiment that realizes cloning of quantum states from an electron spin to a nuclear spin in a hybrid solid-state spin register with near-optimal fidelity. The nuclear spin provides an ideal memory qubit at room temperature, which stores the cloned quantum states for a millisecond under ambient conditions, exceeding the lifetime of the original quantum state carried by the electron spin by orders of magnitude. The realization of a cloning machine with built-in quantum memory provides a key step for application of quantum cloning in quantum information science.
Recent trials to verify quantum mechanics

International Nuclear Information System (INIS)

Paty, M.

1974-01-01

An account of the experiments which deal with the verification of Quantum Mechanics and the hidden variable problem is made. First, the well-known EPR paradox is recalled which, in spite of its refutation by Bohr, was the starting point of the questionning on the completeness of Quantum Mechanics and of hidden variable theories; and then Bell's theorem, which shows that the two approaches, Quantum Mechanics and hidden variables, can be put in contradiction. Thereafter the various types of experiments which have been carried out on that subject, mostly concerning the correlation measurements between two photons emitted by a quantum system are described. The most recent experimental results are diverging, some of them to confirm and some others to contradict quantum mechanics. A review of these is given; and a discussion is presented about their possible implications [fr

Quantum mechanical fragment methods based on partitioning atoms or partitioning coordinates.

Science.gov (United States)

Wang, Bo; Yang, Ke R; Xu, Xuefei; Isegawa, Miho; Leverentz, Hannah R; Truhlar, Donald G

2014-09-16

Conspectus The development of more efficient and more accurate ways to represent reactive potential energy surfaces is a requirement for extending the simulation of large systems to more complex systems, longer-time dynamical processes, and more complete statistical mechanical sampling. One way to treat large systems is by direct dynamics fragment methods. Another way is by fitting system-specific analytic potential energy functions with methods adapted to large systems. Here we consider both approaches. First we consider three fragment methods that allow a given monomer to appear in more than one fragment. The first two approaches are the electrostatically embedded many-body (EE-MB) expansion and the electrostatically embedded many-body expansion of the correlation energy (EE-MB-CE), which we have shown to yield quite accurate results even when one restricts the calculations to include only electrostatically embedded dimers. The third fragment method is the electrostatically embedded molecular tailoring approach (EE-MTA), which is more flexible than EE-MB and EE-MB-CE. We show that electrostatic embedding greatly improves the accuracy of these approaches compared with the original unembedded approaches. Quantum mechanical fragment methods share with combined quantum mechanical/molecular mechanical (QM/MM) methods the need to treat a quantum mechanical fragment in the presence of the rest of the system, which is especially challenging for those parts of the rest of the system that are close to the boundary of the quantum mechanical fragment. This is a delicate matter even for fragments that are not covalently bonded to the rest of the system, but it becomes even more difficult when the boundary of the quantum mechanical fragment cuts a bond. We have developed a suite of methods for more realistically treating interactions across such boundaries. These methods include redistributing and balancing the external partial atomic charges and the use of tuned fluorine
Time in quantum mechanics

CERN Document Server

Mayato, R; Egusquiza, I

2002-01-01

The treatment of time in quantum mechanics is still an important and challenging open question in the foundation of the theory. This book describes the problems, and the attempts and achievements in defining, formalizing and measuring different time quantities in quantum theory, such as the parametric (clock) time, tunneling times, decay times, dwell times, delay times, arrival times or jump times. This multiauthored book, written as an introductory guide for the non-initiated as well as a useful source of information for the expert, covers many of the open questions. A brief historical overview is to be found in the introduction. It is followed by 12 chapters devoted to conceptual and theoretical investigations as well as experimental issues in quantum-mechanical time measurements. This unique monograph should attract physicists as well as philosophers of science working in the foundations of quantum physics.
Origins of the different metal preferences of Escherichia coli peptide deformylase and Bacillus thermoproteolyticus thermolysin: a comparative quantum mechanical/molecular mechanical study.

Science.gov (United States)

Dong, Minghui; Liu, Haiyan

2008-08-21

The Escherichia coli peptide deformylase (PDF) and Bacillus thermoproteolyticus thermolysin (TLN) are two representative metal-requiring peptidases having remarkably similar active centers but distinctively different metal preferences. Zinc is a competent catalytic cofactor for TLN but not for PDF. Reaction pathways and the associated energetics for both enzymes were determined using combined semiempirical and ab initio quantum mechanical/molecular mechanical modeling, without presuming reaction coordinates. The results confirmed that both enzymes catalyze via the same chemical steps, and reproduced their different preferences for zinc or iron as competent cofactors. Further analyses indicated that different feasibility of the nucleophilic attack step leads to different metal preferences of the two enzymes. In TLN, the substrate is strongly activated and can serve as the fifth coordination ligand of zinc prior to the chemical steps. In PDF, the substrate carbonyl is activated by the chemical step itself, and becomes the fifth coordination partner of zinc only in a later stage of the nucleophilic attack. These leads to a much more difficult nucleophilic attack in PDF than in TLN. Different from some earlier suggestions, zinc has no difficulty in accepting an activated substrate as the fifth ligand to switch from tetra- to penta-coordination in either PDF or TLN. When iron replaces zinc, its stronger interaction with the hydroxide ligand may lead to higher activation barrier in TLN. In PDF, the stronger interactions of iron with ligands allow iron-substrate coordination to take place either before or at a very early stage of the chemical step, leading to effective catalysis. Our calculations also show combined semiempirical and ab initio quantum mechanical modeling can be efficient approaches to explore complicated reaction pathways in enzyme systems.
Stochastic incompleteness of quantum mechanics

International Nuclear Information System (INIS)

Suppes, P.; Zanotti, M.

1976-01-01

This article brings out in as conceptually clear terms as possible what seems to be a major incompleteness in the probability theory of particles offered by classical quantum mechanics. The exact nature of this incompleteness is illustrated by consideration of some simple quantum-mechanical examples. In addition, these examples are contrasted with the fundamental assumptions of Brownian motion in classical physics on the one hand, and with a controversey of a deecade ago in mathematical physchology. The central claim is that clasical quantum mechanics is radically incomplete in its probabilistic account of the motion of particles. In the last part of the article the time-dependent joint distribution of position and momentum of the linear harmonic oscillator is derived, and it is shown how the apparently physically paradoxical statistical independence of position and momentum has a natural explanation. The explanation is given within the framework of the non-quantum-mechanical stochastic theory constructed for such oscillators. (Auth.)
Hilbert space and quantum mechanics

CERN Document Server

Gallone, Franco

2015-01-01

The topics of this book are the mathematical foundations of non-relativistic quantum mechanics and the mathematical theory they require. The main characteristic of the book is that the mathematics is developed assuming familiarity with elementary analysis only. Moreover, all the proofs are carried out in detail. These features make the book easily accessible to readers with only the mathematical training offered by undergraduate education in mathematics or in physics, and also ideal for individual study. The principles of quantum mechanics are discussed with complete mathematical accuracy and an effort is made to always trace them back to the experimental reality that lies at their root. The treatment of quantum mechanics is axiomatic, with definitions followed by propositions proved in a mathematical fashion. No previous knowledge of quantum mechanics is required. This book is designed so that parts of it can be easily used for various courses in mathematics and mathematical physics, as suggested in the Pref...
Quantum Hamilton mechanics: Hamilton equations of quantum motion, origin of quantum operators, and proof of quantization axiom

International Nuclear Information System (INIS)

Yang, C.-D.

2006-01-01

This paper gives a thorough investigation on formulating and solving quantum problems by extended analytical mechanics that extends canonical variables to complex domain. With this complex extension, we show that quantum mechanics becomes a part of analytical mechanics and hence can be treated integrally with classical mechanics. Complex canonical variables are governed by Hamilton equations of motion, which can be derived naturally from Schroedinger equation. Using complex canonical variables, a formal proof of the quantization axiom p → p = -ih∇, which is the kernel in constructing quantum-mechanical systems, becomes a one-line corollary of Hamilton mechanics. The derivation of quantum operators from Hamilton mechanics is coordinate independent and thus allows us to derive quantum operators directly under any coordinate system without transforming back to Cartesian coordinates. Besides deriving quantum operators, we also show that the various prominent quantum effects, such as quantization, tunneling, atomic shell structure, Aharonov-Bohm effect, and spin, all have the root in Hamilton mechanics and can be described entirely by Hamilton equations of motion
From quantum mechanics to universal structures of conceptualization and feedback on quantum mechanics

International Nuclear Information System (INIS)

Mugur-Schaechter, M.

1993-01-01

In previous works we have established that the spacetime probabilistic organization of the quantum theory is determined by the spacetime characteristics of the operations by which the observer produces the objects to be studied (states of microsystems) and obtains qualifications of these. Guided by this first conclusion, we have then built a general syntax of relativized conceptualization where any description is explicity and systematically referred to the two basic epistemic operations by which the conceptor introduces the object to be qualified and then obtains qualifications of it. Inside this syntax there emerges a general typology of the relativized descriptions. Here we show that with respect to this typology the type of the predictive quantum mechanical descriptions acquires a precise definition. It appears that the quantum mechanical formalism has captured and has expressed directly in a mathematical language the most complex form in which can occur a first descriptional phase that lies universally at the bottom of any chain of conceptualization. The main features of the Hilbert-Dirac algorithms are decoded in terms of the general syntax of relativized conceptualiztion. This renders explicit the semantical contents of the quantum mechanical representations relating each one of these to its mathematical quantum mechanical expression. Basic insufficiencies are thus identified and, correlatively, false problems as well as answers to these, or guides towards the answers. Globally the results obtained provide a basis for the future attempts at a general mathematical representation of the processes of conceptualization
Hybridization experiments indicate incomplete reproductive isolating mechanism between Fasciola hepatica and Fasciola gigantica.

Science.gov (United States)

Itagaki, T; Ichinomiya, M; Fukuda, K; Fusyuku, S; Carmona, C

2011-09-01

Experiments on hybridization between Fasciola hepatica and Fasciola gigantica were carried out to clarify whether a reproductive isolating mechanism appears between the two Fasciola species. Molecular evidence for hybridization was based on the DNA sequence of the internal transcribed spacer 1 (ITS1) region in nuclear ribosomal DNA, which differs between the species. The results suggested that there were not pre-mating but post-mating isolating mechanisms between the two species. However, viable adults of the hybrids F1 and F2 were produced from both parental F. hepatica and F. gigantica. The hybrids inherited phenotypic characteristics such as ratio of body length and width and infectivity to rats from parental Fasciola hepatica and F. gigantica. These findings suggest that reproductive isolation is incomplete between Fasciola hepatica and F. gigantica. Adults of the hybrids F1 and F2 were completely different in mode of reproduction from aspermic Fasciola forms that occur in Asia and seem to be offspring originated from hybridization between F. hepatica and F. gigantica and to reproduce parthenogenetically.
Nanotetrapods: quantum dot hybrid for bulk heterojunction solar cells

Science.gov (United States)

2013-01-01

Hybrid thin film solar cell based on all-inorganic nanoparticles is a new member in the family of photovoltaic devices. In this work, a novel and performance-efficient inorganic hybrid nanostructure with continuous charge transportation and collection channels is demonstrated by introducing CdTe nanotetropods (NTs) and CdSe quantum dots (QDs). Hybrid morphology is characterized, demonstrating an interpenetration and compacted contact of NTs and QDs. Electrical measurements show enhanced charge transfer at the hybrid bulk heterojunction interface of NTs and QDs after ligand exchange which accordingly improves the performance of solar cells. Photovoltaic and light response tests exhibit a combined optic-electric contribution from both CdTe NTs and CdSe QDs through a formation of interpercolation in morphology as well as a type II energy level distribution. The NT and QD hybrid bulk heterojunction is applicable and promising in other highly efficient photovoltaic materials such as PbS QDs. PMID:24139059
The birth and growth of quantum theory. From quantum hypothesis to quantum mechanics

International Nuclear Information System (INIS)

Peng Huanwu

2001-01-01

The short history covers the birth and early growth of quantum theory from 1900 to 1928, beginning with Planck's formula and the quantum hypothesis for the black-body radiation. After a description of the rise and decline of the old quantum theory in connection with its application in spectroscopy, two paths based on the rigorous formulation of the correspondence principle leading to matrix mechanics (1925) and Dirac's non-commuting q-numbers (1925) are explained. Another path based on the generalization of the wave-particle aspect of light quanta is then shown to lead to wave mechanics (1926). Among the works during the early growth of quantum mechanics in 1927-1928, representation theory, the uncertainty principle, two-electron problems, and Dirac's relativistic theory of electrons are discussed
Moessbauer neutrinos in quantum mechanics and quantum field theory

International Nuclear Information System (INIS)

Kopp, Joachim

2009-01-01

We demonstrate the correspondence between quantum mechanical and quantum field theoretical descriptions of Moessbauer neutrino oscillations. First, we compute the combined rate Γ of Moessbauer neutrino emission, propagation, and detection in quantum field theory, treating the neutrino as an internal line of a tree level Feynman diagram. We include explicitly the effect of homogeneous line broadening due to fluctuating electromagnetic fields in the source and detector crystals and show that the resulting formula for Γ is identical to the one obtained previously [1] for the case of inhomogeneous line broadening. We then proceed to a quantum mechanical treatment of Moessbauer neutrinos and show that the oscillation, coherence, and resonance terms from the field theoretical result can be reproduced if the neutrino is described as a superposition of Lorentz-shaped wave packet with appropriately chosen energies and widths. On the other hand, the emission rate and the detection cross section, including localization and Lamb-Moessbauer terms, cannot be predicted in quantum mechanics and have to be put in by hand.
Quantum mechanics capacitance molecular mechanics modeling of core-electron binding energies of methanol and methyl nitrite on Ag(111) surface.

Science.gov (United States)

Löytynoja, T; Li, X; Jänkälä, K; Rinkevicius, Z; Ågren, H

2016-07-14

We study a newly devised quantum mechanics capacitance molecular mechanics (QMCMM) method for the calculation of core-electron binding energies in the case of molecules adsorbed on metal surfaces. This yet untested methodology is applied to systems with monolayer of methanol/methyl nitrite on an Ag(111) surface at 100 K temperature. It was found out that the studied C, N, and O 1s core-hole energies converge very slowly as a function of the radius of the metallic cluster, which was ascribed to build up of positive charge on the edge of the Ag slab. Further analysis revealed that an extrapolation process can be used to obtain binding energies that deviated less than 0.5 eV against experiments, except in the case of methanol O 1s where the difference was as large as 1.8 eV. Additional QM-cluster calculations suggest that the latter error can be connected to the lack of charge transfer over the QM-CMM boundary. Thus, the results indicate that the QMCMM and QM-cluster methods can complement each other in a holistic picture of molecule-adsorbate core-ionization studies, where all types of intermolecular interactions are considered.
Theory and application of quantum molecular dynamics

CERN Document Server

Zeng Hui Zhang, John

1999-01-01

This book provides a detailed presentation of modern quantum theories for treating the reaction dynamics of small molecular systems. Its main focus is on the recent development of successful quantum dynamics theories and computational methods for studying the molecular reactive scattering process, with specific applications given in detail for a number of benchmark chemical reaction systems in the gas phase and the gas surface. In contrast to traditional books on collision in physics focusing on abstract theory for nonreactive scattering, this book deals with both the development and the appli
Quantum Mechanics as Classical Physics

OpenAIRE

Sebens, CT

2015-01-01

Here I explore a novel no-collapse interpretation of quantum mechanics which combines aspects of two familiar and well-developed alternatives, Bohmian mechanics and the many-worlds interpretation. Despite reproducing the empirical predictions of quantum mechanics, the theory looks surprisingly classical. All there is at the fundamental level are particles interacting via Newtonian forces. There is no wave function. However, there are many worlds.
Quantum mechanics for applied physics and engineering

CERN Document Server

Fromhold, Albert T

2011-01-01

This excellent text, directed to upper-level undergraduates and graduate students in engineering and applied physics, introduces the fundamentals of quantum mechanics, emphasizing those aspects of quantum mechanics and quantum statistics essential to an understanding of solid-state theory. A heavy background in mathematics and physics is not required beyond basic courses in calculus, differential equations, and calculus-based elementary physics.The first three chapters introduce quantum mechanics (using the Schrödinger equations), quantum statistics, and the free-electron theory of metals. Ch
Valley-orbit hybrid states in Si quantum dots

Science.gov (United States)

Gamble, John; Friesen, Mark; Coppersmith, S. N.

2013-03-01

The conduction band for electrons in layered Si nanostructures oriented along (001) has two low-lying valleys. Most theoretical treatments assume that these valleys are decoupled from the long-wavelength physics of electron confinement. In this work, we show that even a minimal amount of disorder (a single atomic step at the quantum well interface) is sufficient to mix valley states and electron orbitals, causing a significant distortion of the long-wavelength electron envelope. For physically realistic electric fields and dot sizes, this valley-orbit coupling impacts all electronic states in Si quantum dots, implying that one must always consider valley-orbit hybrid states, rather than distinct valley and orbital degrees of freedom. We discuss the ramifications of our results on silicon quantum dot qubits. This work was supported in part by ARO (W911NF-08-1-0482) and NSF (DMR-0805045).
Explicit polarization: a quantum mechanical framework for developing next generation force fields.

Science.gov (United States)

Gao, Jiali; Truhlar, Donald G; Wang, Yingjie; Mazack, Michael J M; Löffler, Patrick; Provorse, Makenzie R; Rehak, Pavel

2014-09-16

Conspectus Molecular mechanical force fields have been successfully used to model condensed-phase and biological systems for a half century. By means of careful parametrization, such classical force fields can be used to provide useful interpretations of experimental findings and predictions of certain properties. Yet, there is a need to further improve computational accuracy for the quantitative prediction of biomolecular interactions and to model properties that depend on the wave functions and not just the energy terms. A new strategy called explicit polarization (X-Pol) has been developed to construct the potential energy surface and wave functions for macromolecular and liquid-phase simulations on the basis of quantum mechanics rather than only using quantum mechanical results to fit analytic force fields. In this spirit, this approach is called a quantum mechanical force field (QMFF). X-Pol is a general fragment method for electronic structure calculations based on the partition of a condensed-phase or macromolecular system into subsystems ("fragments") to achieve computational efficiency. Here, intrafragment energy and the mutual electronic polarization of interfragment interactions are treated explicitly using quantum mechanics. X-Pol can be used as a general, multilevel electronic structure model for macromolecular systems, and it can also serve as a new-generation force field. As a quantum chemical model, a variational many-body (VMB) expansion approach is used to systematically improve interfragment interactions, including exchange repulsion, charge delocalization, dispersion, and other correlation energies. As a quantum mechanical force field, these energy terms are approximated by empirical functions in the spirit of conventional molecular mechanics. This Account first reviews the formulation of X-Pol, in the full variationally correct version, in the faster embedded version, and with systematic many-body improvements. We discuss illustrative examples
Quantum mechanics/molecular mechanics simulation of the ligand vibrations of the water-oxidizing Mn4CaO5 cluster in photosystem II.

Science.gov (United States)

Nakamura, Shin; Noguchi, Takumi

2016-10-11

During photosynthesis, the light-driven oxidation of water performed by photosystem II (PSII) provides electrons necessary to fix CO 2 , in turn supporting life on Earth by liberating molecular oxygen. Recent high-resolution X-ray images of PSII show that the water-oxidizing center (WOC) is composed of an Mn 4 CaO 5 cluster with six carboxylate, one imidazole, and four water ligands. FTIR difference spectroscopy has shown significant structural changes of the WOC during the S-state cycle of water oxidation, especially within carboxylate groups. However, the roles that these carboxylate groups play in water oxidation as well as how they should be properly assigned in spectra are unresolved. In this study, we performed a normal mode analysis of the WOC using the quantum mechanics/molecular mechanics (QM/MM) method to simulate FTIR difference spectra on the S 1 to S 2 transition in the carboxylate stretching region. By evaluating WOC models with different oxidation and protonation states, we determined that models of high-oxidation states, Mn(III) 2 Mn(IV) 2 , satisfactorily reproduced experimental spectra from intact and Ca-depleted PSII compared with low-oxidation models. It is further suggested that the carboxylate groups bridging Ca and Mn ions within this center tune the reactivity of water ligands bound to Ca by shifting charge via their π conjugation.
Red light emitting solid state hybrid quantum dot-near-UV GaN LED devices

International Nuclear Information System (INIS)

Song, Hongjoo; Lee, Seonghoon

2007-01-01

We produced core-shell (CdSe)ZnSe quantum dots by direct colloidal chemical synthesis and the surface-passivation method-an overcoating of the core CdSe with a larger-bandgap material ZnSe. The (CdSe)ZnSe quantum dots(QDs) play the role of a colour conversion centre. We call these quantum dots nanophosphors. We fabricated red light emitting hybrid devices of (CdSe)ZnSe QDs and a near-UV GaN LED by combining red light emitting (CdSe)ZnSe quantum dots (as a colour conversion centre) with a near-UV(NUV) GaN LED chip (as an excitation source). A few good red phosphors have been known for UV excitation wavelengths, and red phosphors for UV excitation have been sought for a long time. Here we tested the possibility of using (CdSe)ZnSe QDs as red nanophosphors for UV excitation. The fabricated red light emitting hybrid device of (CdSe)ZnSe and a NUV GaN LED chip showed a good luminance. We demonstrated that the (CdSe)ZnSe quantum dots were promising red nanophosphors for NUV excitation and that a red LED made of QDs and a NUV excitation source was a highly efficient hybrid device
Non-Hermitian interaction representation and its use in relativistic quantum mechanics

Czech Academy of Sciences Publication Activity Database

Znojil, Miloslav

2017-01-01

Roč. 385, č. 10 (2017), s. 162-179 ISSN 0003-4916 R&D Projects: GA ČR GA16-22945S Institutional support: RVO:61389005 Keywords : unitary quantum systems * non-Hermitian version of Dirac's interaction picture * complete set of time-evolution equations * application in relativistic quantum mechanics * Klein-Gordon example with space-time-dependent mass Subject RIV: BE - Theoretical Physics OBOR OECD: Atomic, molecular and chemical physics ( physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect) Impact factor: 2.465, year: 2016

A quantum hybrid with a thin antenna at the vertex of a wedge

Energy Technology Data Exchange (ETDEWEB)

Carlone, Raffaele, E-mail: raffaele.carlone@unina.it [Università “Federico II” di Napoli, Dipartimento di Matematica e Applicazioni “R. Caccioppoli”, MSA, via Cinthia, I-80126, Napoli (Italy); Posilicano, Andrea, E-mail: andrea.posilicano@uninsubria.it [DiSAT, Università dell' Insubria, via Valleggio 11, I-22100, Como (Italy)

2017-03-26

We study the spectrum, resonances and scattering matrix of a quantum Hamiltonian on a “hybrid surface” consisting of a half-line attached by its endpoint to the vertex of a concave planar wedge. At the boundary of the wedge, outside the vertex, homogeneous Dirichlet conditions are imposed. The system is tunable by varying the measure of the angle at the vertex. - Highlights: • Spectral characterization of a quantum Hamiltonian on “hybrid surface” consisting of a halfline attached to the vertex of a concave planar wedge. • The system is tunable by varying the measure of the angle at the vertex. • Relation between the conduction properties inside the hybrid and formation of resonances. • Easy generalization of the results to more complicated structures.
Foundations of Quantum Mechanics and Quantum Computation

Science.gov (United States)

Aspect, Alain; Leggett, Anthony; Preskill, John; Durt, Thomas; Pironio, Stefano

2013-03-01

I ask the question: What can we infer about the nature and structure of the physical world (a) from experiments already done to test the predictions of quantum mechanics (b) from the assumption that all future experiments will agree with those predictions? I discuss existing and projected experiments related to the two classic paradoxes of quantum mechanics, named respectively for EPR and Schrödinger's Cat, and show in particular that one natural conclusion from both types of experiment implies the abandonment of the concept of macroscopic counterfactual definiteness.
Solvable potentials derived from supersymmetric quantum mechanics

International Nuclear Information System (INIS)

Levai, G.

1994-01-01

The introduction of supersymmetric quantum mechanics has generated renewed interest in solvable problems of non-relativistic quantum mechanics. This approach offers an elegant way to describe different, but isospectral potentials by interpreting the degeneracy of their energy levels in terms of supersymmetry. The original ideas of supersymmetric quantum mechanics have been developed further in many respects in the past ten years, and have been applied to a large variety of physical problems. The purpose of this contribution is to give a survey of supersymmetric quantum mechanics and its applications to solvable quantum mechanical potentials. Its relation to other models describing isospectral potentials is also discussed here briefly, as well as some of its practical applications in various branches of physics. (orig.)
Computational methods to study the structure and dynamics of biomolecules and biomolecular processes from bioinformatics to molecular quantum mechanics

CERN Document Server

2014-01-01

Since the second half of the 20th century machine computations have played a critical role in science and engineering. Computer-based techniques have become especially important in molecular biology, since they often represent the only viable way to gain insights into the behavior of a biological system as a whole. The complexity of biological systems, which usually needs to be analyzed on different time- and size-scales and with different levels of accuracy, requires the application of different approaches, ranging from comparative analysis of sequences and structural databases, to the analysis of networks of interdependence between cell components and processes, through coarse-grained modeling to atomically detailed simulations, and finally to molecular quantum mechanics. This book provides a comprehensive overview of modern computer-based techniques for computing the structure, properties and dynamics of biomolecules and biomolecular processes. The twenty-two chapters, written by scientists from all over t...
Stochastic quantum mechanics and quantum spacetime

International Nuclear Information System (INIS)

Prugovecki, E.

1984-01-01

This monograph deals in part with the physical, mathematical and epistemological reasons behind the failure of past theoretical frameworks, including conventional relativistic quantum mechanics, to bring about a conssistent unification of relativity with quantum theory. The assessment of the past record is set in an historical perspective by citing from original sources, some of which might be partly forgotten or are not that well known, but forcefully illustrate the motivations and goals of the foudners of relativity and quantum theory as they set about developing their respetive disciplines. The proposed framework for unification, which constitutes the bulk of this book, embraces classical as well as quantum theories by implementing an epsitemic idea first put forth by M. Born, namely that all deterministic values for measurable quantitites. The framework gives rise to a whole range of yet unresearched problems, whose solutions are bound to shed some light on the relationship between relativity and quantum theories of the most fundamental physical and mathematical leves. (author). refs.; figs.; tabs
Mechanical and molecular studies of biocomposites filled with oil palm empty fruit bunches microfibers

Science.gov (United States)

Nikmatin, S.; Saepulloh, D. R.; Irmansyah; Syafiuddin, A.

2017-05-01

The present work aims to investigate mechanical and molecular characteristics of acrylonitrile butadiene styrene (ABS) composites filled with oil palm empty fruit bunches (OPEFB) microfibers. OPEFB microfibers were produced using mechanical milling. Composite granules were fabricated using single screw extruder. These composites were then used for fabricating helmet according to the Indonesian National Standard (SNI). Mechanical testing confirms that the helmet produced using this biocomposites are suitable to the SNI. Molecular interaction between matrix with OPEFB can be described using orbital hybridization theory. In general, this study has successfully investigated mechanical and molecular properties of the biocomposites.
Unraveling the differences of the hydrolytic activity of Trypanosoma cruzi trans-sialidase and Trypanosoma rangeli sialidase: a quantum mechanics-molecular mechanics modeling study.

Science.gov (United States)

Bueren-Calabuig, Juan A; Pierdominici-Sottile, Gustavo; Roitberg, Adrian E

2014-06-05

Chagas' disease, also known as American trypanosomiasis, is a lethal, chronic disease that currently affects more than 10 million people in Central and South America. The trans-sialidase from Trypanosoma cruzi (T. cruzi, TcTS) is a crucial enzyme for the survival of this parasite: sialic acids from the host are transferred to the cell surface glycoproteins of the trypanosome, thereby evading the host's immune system. On the other hand, the sialidase of T. rangeli (TrSA), which shares 70% sequence identity with TcTS, is a strict hydrolase and shows no trans-sialidase activity. Therefore, TcTS and TrSA represent an excellent framework to understand how different catalytic activities can be achieved with extremely similar structures. By means of combined quantum mechanics-molecular mechanics (QM/MM, SCC-DFTB/Amberff99SB) calculations and umbrella sampling simulations, we investigated the hydrolysis mechanisms of TcTS and TrSA and computed the free energy profiles of these reactions. The results, together with our previous computational investigations, are able to explain the catalytic mechanism of sialidases and describe how subtle differences in the active site make TrSA a strict hydrolase and TcTS a more efficient trans-sialidase.
Time Asymmetric Quantum Mechanics

Directory of Open Access Journals (Sweden)

Arno R. Bohm

2011-09-01

Full Text Available The meaning of time asymmetry in quantum physics is discussed. On the basis of a mathematical theorem, the Stone-von Neumann theorem, the solutions of the dynamical equations, the Schrödinger equation (1 for states or the Heisenberg equation (6a for observables are given by a unitary group. Dirac kets require the concept of a RHS (rigged Hilbert space of Schwartz functions; for this kind of RHS a mathematical theorem also leads to time symmetric group evolution. Scattering theory suggests to distinguish mathematically between states (defined by a preparation apparatus and observables (defined by a registration apparatus (detector. If one requires that scattering resonances of width Γ and exponentially decaying states of lifetime τ=h/Γ should be the same physical entities (for which there is sufficient evidence one is led to a pair of RHS's of Hardy functions and connected with it, to a semigroup time evolution t_0≤t<∞, with the puzzling result that there is a quantum mechanical beginning of time, just like the big bang time for the universe, when it was a quantum system. The decay of quasi-stable particles is used to illustrate this quantum mechanical time asymmetry. From the analysis of these processes, we show that the properties of rigged Hilbert spaces of Hardy functions are suitable for a formulation of time asymmetry in quantum mechanics.
Science Academies' Refresher Course in Quantum Mechanics

Indian Academy of Sciences (India)

IAS Admin

2013-02-28

Feb 28, 2013 ... A Refresher Course in Quantum Mechanics for college/university teachers ... The Course will cover the basic and advanced topics of Quantum ... Module 1:- Principles of Quantum Mechanics (with associated mathematics), ...
Relativistic quantum mechanics; Mecanique quantique relativiste

Energy Technology Data Exchange (ETDEWEB)

Ollitrault, J.Y. [CEA Saclay, 91 - Gif-sur-Yvette (France). Service de Physique Theorique]|[Universite Pierre et Marie Curie, 75 - Paris (France)

1998-12-01

These notes form an introduction to relativistic quantum mechanics. The mathematical formalism has been reduced to the minimum in order to enable the reader to calculate elementary physical processes. The second quantification and the field theory are the logical followings of this course. The reader is expected to know analytical mechanics (Lagrangian and Hamiltonian), non-relativistic quantum mechanics and some basis of restricted relativity. The purpose of the first 3 chapters is to define the quantum mechanics framework for already known notions about rotation transformations, wave propagation and restricted theory of relativity. The next 3 chapters are devoted to the application of relativistic quantum mechanics to a particle with 0,1/5 and 1 spin value. The last chapter deals with the processes involving several particles, these processes require field theory framework to be thoroughly described. (A.C.) 2 refs.
Noncommutative quantum mechanics

Science.gov (United States)

Gamboa, J.; Loewe, M.; Rojas, J. C.

2001-09-01

A general noncommutative quantum mechanical system in a central potential V=V(r) in two dimensions is considered. The spectrum is bounded from below and, for large values of the anticommutative parameter θ, we find an explicit expression for the eigenvalues. In fact, any quantum mechanical system with these characteristics is equivalent to a commutative one in such a way that the interaction V(r) is replaced by V=V(HHO,Lz), where HHO is the Hamiltonian of the two-dimensional harmonic oscillator and Lz is the z component of the angular momentum. For other finite values of θ the model can be solved by using perturbation theory.
Hybrid threshold adaptable quantum secret sharing scheme with reverse Huffman-Fibonacci-tree coding.

Science.gov (United States)

Lai, Hong; Zhang, Jun; Luo, Ming-Xing; Pan, Lei; Pieprzyk, Josef; Xiao, Fuyuan; Orgun, Mehmet A

2016-08-12

With prevalent attacks in communication, sharing a secret between communicating parties is an ongoing challenge. Moreover, it is important to integrate quantum solutions with classical secret sharing schemes with low computational cost for the real world use. This paper proposes a novel hybrid threshold adaptable quantum secret sharing scheme, using an m-bonacci orbital angular momentum (OAM) pump, Lagrange interpolation polynomials, and reverse Huffman-Fibonacci-tree coding. To be exact, we employ entangled states prepared by m-bonacci sequences to detect eavesdropping. Meanwhile, we encode m-bonacci sequences in Lagrange interpolation polynomials to generate the shares of a secret with reverse Huffman-Fibonacci-tree coding. The advantages of the proposed scheme is that it can detect eavesdropping without joint quantum operations, and permits secret sharing for an arbitrary but no less than threshold-value number of classical participants with much lower bandwidth. Also, in comparison with existing quantum secret sharing schemes, it still works when there are dynamic changes, such as the unavailability of some quantum channel, the arrival of new participants and the departure of participants. Finally, we provide security analysis of the new hybrid quantum secret sharing scheme and discuss its useful features for modern applications.
Mechanical Properties of Graphene Nanoplatelet/Carbon Fiber/Epoxy Hybrid Composites: Multiscale Modeling and Experiments

Science.gov (United States)

Hadden, C. M.; Klimek-McDonald, D. R.; Pineda, E. J.; King, J. A.; Reichanadter, A. M.; Miskioglu, I.; Gowtham, S.; Odegard, G. M.

2015-01-01

Because of the relatively high specific mechanical properties of carbon fiber/epoxy composite materials, they are often used as structural components in aerospace applications. Graphene nanoplatelets (GNPs) can be added to the epoxy matrix to improve the overall mechanical properties of the composite. The resulting GNP/carbon fiber/epoxy hybrid composites have been studied using multiscale modeling to determine the influence of GNP volume fraction, epoxy crosslink density, and GNP dispersion on the mechanical performance. The hierarchical multiscale modeling approach developed herein includes Molecular Dynamics (MD) and micromechanical modeling, and it is validated with experimental testing of the same hybrid composite material system. The results indicate that the multiscale modeling approach is accurate and provides physical insight into the composite mechanical behavior. Also, the results quantify the substantial impact of GNP volume fraction and dispersion on the transverse mechanical properties of the hybrid composite, while the effect on the axial properties is shown to be insignificant.
Mechanical Properties of Graphene Nanoplatelet Carbon Fiber Epoxy Hybrid Composites: Multiscale Modeling and Experiments

Science.gov (United States)

Hadden, Cameron M.; Klimek-McDonald, Danielle R.; Pineda, Evan J.; King, Julie A.; Reichanadter, Alex M.; Miskioglu, Ibrahim; Gowtham, S.; Odegard, Gregory M.

2015-01-01

Because of the relatively high specific mechanical properties of carbon fiber/epoxy composite materials, they are often used as structural components in aerospace applications. Graphene nanoplatelets (GNPs) can be added to the epoxy matrix to improve the overall mechanical properties of the composite. The resulting GNP/carbon fiber/epoxy hybrid composites have been studied using multiscale modeling to determine the influence of GNP volume fraction, epoxy crosslink density, and GNP dispersion on the mechanical performance. The hierarchical multiscale modeling approach developed herein includes Molecular Dynamics (MD) and micromechanical modeling, and it is validated with experimental testing of the same hybrid composite material system. The results indicate that the multiscale modeling approach is accurate and provides physical insight into the composite mechanical behavior. Also, the results quantify the substantial impact of GNP volume fraction and dispersion on the transverse mechanical properties of the hybrid composite, while the effect on the axial properties is shown to be insignificant.
Facets of contextual realism in quantum mechanics

International Nuclear Information System (INIS)

Pan, Alok Kumar; Home, Dipankar

2011-01-01

In recent times, there is an upsurge of interest in demonstrating the quantum contextuality. In this proceedings, we explore the two different forms of arguments that have been used for showing the contextual character of quantum mechanics. First line of study concerns the violations of the noncontextual realist models by quantum mechanics, where second line of study that is qualitatively distinct from the earlier one, demonstrates the contextuality within the formalism of quantum mechanics.
QUANTUM MECHANICS WITHOUT STATISTICAL POSTULATES

International Nuclear Information System (INIS)

Geiger, G.

2000-01-01

The Bohmian formulation of quantum mechanics describes the measurement process in an intuitive way without a reduction postulate. Due to the chaotic motion of the hidden classical particle all statistical features of quantum mechanics during a sequence of repeated measurements can be derived in the framework of a deterministic single system theory
Quantum Mechanical Study of Nanoscale MOSFET

Science.gov (United States)

Svizhenko, Alexei; Anantram, M. P.; Govindan, T. R.; Biegel, Bryan

2001-01-01

The steady state characteristics of MOSFETS that are of practical Interest are the drive current, off-current, dope of drain current versus drain voltage, and threshold voltage. In this section, we show that quantum mechanical simulations yield significantly different results from drift-diffusion based methods. These differences arise because of the following quantum mechanical features: (I) polysilicon gate depletion in a manner opposite to the classical case (II) dependence of the resonant levels in the channel on the gate voltage, (III) tunneling of charge across the gate oxide and from source to drain, (IV) quasi-ballistic flow of electrons. Conclusions dI/dV versus V does not increase in a manner commensurate with the increase in number of subbands. - The increase in dI/dV with bias is much smaller then the increase in the number of subbands - a consequence of bragg reflection. Our calculations show an increase in transmission with length of contact, as seen in experiments. It is desirable for molecular electronics applications to have a small contact area, yet large coupling. In this case, the circumferential dependence of the nanotube wave function dictates: - Transmission in armchair tubes saturates around unity - Transmission in zigzag tubes saturates at two.
Hybrid zinc oxide/graphene electrodes for depleted heterojunction colloidal quantum-dot solar cells.

Science.gov (United States)

Tavakoli, Mohammad Mahdi; Aashuri, Hossein; Simchi, Abdolreza; Fan, Zhiyong

2015-10-07

Recently, hybrid nanocomposites consisting of graphene/nanomaterial heterostructures have emerged as promising candidates for the fabrication of optoelectronic devices. In this work, we have employed a facile and in situ solution-based process to prepare zinc oxide/graphene quantum dots (ZnO/G QDs) in a hybrid structure. The prepared hybrid dots are composed of a ZnO core, with an average size of 5 nm, warped with graphene nanosheets. Spectroscopic studies show that the graphene shell quenches the photoluminescence intensity of the ZnO nanocrystals by about 72%, primarily due to charge transfer reactions and static quenching. A red shift in the absorption peak is also observed. Raman spectroscopy determines G-band splitting of the graphene shell into two separated sub-bands (G(+), G(-)) caused by the strain induced symmetry breaking. It is shown that the hybrid ZnO/G QDs can be used as a counter-electrode for heterojunction colloidal quantum-dot solar cells for efficient charge-carrier collection, as evidenced by the external quantum efficiency measurement. Under the solar simulated spectrum (AM 1.5G), we report enhanced power conversion efficiency (35%) with higher short current circuit (80%) for lead sulfide-based solar cells as compared to devices prepared by pristine ZnO nanocrystals.
Prediction Errors of Molecular Machine Learning Models Lower than Hybrid DFT Error.

Science.gov (United States)

Faber, Felix A; Hutchison, Luke; Huang, Bing; Gilmer, Justin; Schoenholz, Samuel S; Dahl, George E; Vinyals, Oriol; Kearnes, Steven; Riley, Patrick F; von Lilienfeld, O Anatole

2017-11-14

We investigate the impact of choosing regressors and molecular representations for the construction of fast machine learning (ML) models of 13 electronic ground-state properties of organic molecules. The performance of each regressor/representation/property combination is assessed using learning curves which report out-of-sample errors as a function of training set size with up to ∼118k distinct molecules. Molecular structures and properties at the hybrid density functional theory (DFT) level of theory come from the QM9 database [ Ramakrishnan et al. Sci. Data 2014 , 1 , 140022 ] and include enthalpies and free energies of atomization, HOMO/LUMO energies and gap, dipole moment, polarizability, zero point vibrational energy, heat capacity, and the highest fundamental vibrational frequency. Various molecular representations have been studied (Coulomb matrix, bag of bonds, BAML and ECFP4, molecular graphs (MG)), as well as newly developed distribution based variants including histograms of distances (HD), angles (HDA/MARAD), and dihedrals (HDAD). Regressors include linear models (Bayesian ridge regression (BR) and linear regression with elastic net regularization (EN)), random forest (RF), kernel ridge regression (KRR), and two types of neural networks, graph convolutions (GC) and gated graph networks (GG). Out-of sample errors are strongly dependent on the choice of representation and regressor and molecular property. Electronic properties are typically best accounted for by MG and GC, while energetic properties are better described by HDAD and KRR. The specific combinations with the lowest out-of-sample errors in the ∼118k training set size limit are (free) energies and enthalpies of atomization (HDAD/KRR), HOMO/LUMO eigenvalue and gap (MG/GC), dipole moment (MG/GC), static polarizability (MG/GG), zero point vibrational energy (HDAD/KRR), heat capacity at room temperature (HDAD/KRR), and highest fundamental vibrational frequency (BAML/RF). We present numerical
Estimation of the Young’s modulus of cellulose Iß by MM3 and quantum mechanics

Science.gov (United States)

Young’s modulus provides a measure of the resistance to deformation of an elastic material. In this study, modulus estimations for models of cellulose Iß relied on calculations performed with molecular mechanics (MM) and quantum mechanics (QM) programs. MM computations used the second generation emp...

Quantum mechanics and stochastic mechanics for compatible observables at different times

International Nuclear Information System (INIS)

Correggi, M.; Morchio, G.

2002-01-01

Bohm mechanics and Nelson stochastic mechanics are confronted with quantum mechanics in the presence of noninteracting subsystems. In both cases, it is shown that correlations at different times of compatible position observables on stationary states agree with quantum mechanics only in the case of product wave functions. By appropriate Bell-like inequalities it is shown that no classical theory, in particular no stochastic process, can reproduce the quantum mechanical correlations of position variables of noninteracting systems at different times
The physics of quantum mechanics

CERN Document Server

Binney, James

2014-01-01

The Physics of Quantum Mechanics aims to give students a good understanding of how quantum mechanics describes the material world. It shows that the theory follows naturally from the use of probability amplitudes to derive probabilities. It stresses that stationary states are unphysical mathematical abstractions that enable us to solve the theory's governing equation, the time-dependent Schroedinger equation. Every opportunity is taken to illustrate the emergence of the familiarclassical, dynamical world through the quantum interference of stationary states. The text stresses the continuity be
Photovoltaic Performance of a Nanowire/Quantum Dot Hybrid Nanostructure Array Solar Cell.

Science.gov (United States)

Wu, Yao; Yan, Xin; Zhang, Xia; Ren, Xiaomin

2018-02-23

An innovative solar cell based on a nanowire/quantum dot hybrid nanostructure array is designed and analyzed. By growing multilayer InAs quantum dots on the sidewalls of GaAs nanowires, not only the absorption spectrum of GaAs nanowires is extended by quantum dots but also the light absorption of quantum dots is dramatically enhanced due to the light-trapping effect of the nanowire array. By incorporating five layers of InAs quantum dots into a 500-nm high-GaAs nanowire array, the power conversion efficiency enhancement induced by the quantum dots is six times higher than the power conversion efficiency enhancement in thin-film solar cells which contain the same amount of quantum dots, indicating that the nanowire array structure can benefit the photovoltaic performance of quantum dot solar cells.
Stochastic mechanics and quantum theory

International Nuclear Information System (INIS)

Goldstein, S.

1987-01-01

Stochastic mechanics may be regarded as both generalizing classical mechanics to processes with intrinsic randomness, as well as providing the sort of detailed description of microscopic events declared impossible under the traditional interpretation of quantum mechanics. It avoids the many conceptual difficulties which arise from the assumption that quantum mechanics, i.e., the wave function, provides a complete description of (microscopic) physical reality. Stochastic mechanics presents a unified treatment of the microscopic and macroscopic domains, in which the process of measurement plays no special physical role and which reduces to Newtonian mechanics in the macroscopic limit
Quantum mechanics and precision measurements

International Nuclear Information System (INIS)

Ramsey, N.F.

1995-01-01

The accuracies of measurements of almost all fundamental physical constants have increased by factors of about 10000 during the past 60 years. Although some of the improvements are due to greater care, most are due to new techniques based on quantum mechanics. Although the Heisenberg Uncertainty Principle often limits measurement accuracies, in many cases the validity of quantum mechanics makes possible the vastly improved measurement accuracies. Seven quantum features that have a profound influence on the science of measurements are: 1) Existence of discrete quantum states of energy. 2) Energy conservation in transitions between two states. 3) Electromagnetic radiation of frequency v is quantized with energy hv per quantum. 4) The identity principle. 5) The Heisenberg Uncertainty Principle. 6) Addition of probability amplitudes (not probabilities). 7) Wave and coherent phase phenomena. Of these seven quantum features, only the Heisenberg Uncertainty Principle limits the accuracy of measurements, and its effect is often negligibly small. The other six features make possible much more accurate measurements of quantum systems than with almost all classical systems. These effects are discussed and illustrated
Quantum mechanics a modern development

CERN Document Server

Ballentine, Leslie E

2015-01-01

Although there are many textbooks that deal with the formal apparatus of quantum mechanics (QM) and its application to standard problems, none take into account the developments in the foundations of the subject which have taken place in the last few decades. There are specialized treatises on various aspects of the foundations of QM, but none that integrate those topics with the standard material. This book aims to remove that unfortunate dichotomy, which has divorced the practical aspects of the subject from the interpretation and broader implications of the theory. In this edition a new chapter on quantum information is added. As the topic is still in a state of rapid development, a comprehensive treatment is not feasible. The emphasis is on the fundamental principles and some key applications, including quantum cryptography, teleportation of states, and quantum computing. The impact of quantum information theory on the foundations of quantum mechanics is discussed. In addition, there are minor revisions ...
Mathematical foundation of quantum mechanics

CERN Document Server

Parthasarathy, K R

2005-01-01

This is a brief introduction to the mathematical foundations of quantum mechanics based on lectures given by the author to Ph.D.students at the Delhi Centre of the Indian Statistical Institute in order to initiate active research in the emerging field of quantum probability. The material in the first chapter is included in the author's book "An Introduction to Quantum Stochastic Calculus" published by Birkhauser Verlag in 1992 and the permission of the publishers to reprint it here is acknowledged. Apart from quantum probability, an understanding of the role of group representations in the development of quantum mechanics is always a fascinating theme for mathematicians. The first chapter deals with the definitions of states, observables and automorphisms of a quantum system through Gleason's theorem, Hahn-Hellinger theorem and Wigner's theorem. Mackey's imprimitivity theorem and the theorem of inducing representations of groups in stages are proved directly for projective unitary antiunitary representations ...
Quantum mechanics in matrix form

CERN Document Server

Ludyk, Günter

2018-01-01

This book gives an introduction to quantum mechanics with the matrix method. Heisenberg's matrix mechanics is described in detail. The fundamental equations are derived by algebraic methods using matrix calculus. Only a brief description of Schrödinger's wave mechanics is given (in most books exclusively treated), to show their equivalence to Heisenberg's matrix method. In the first part the historical development of Quantum theory by Planck, Bohr and Sommerfeld is sketched, followed by the ideas and methods of Heisenberg, Born and Jordan. Then Pauli's spin and exclusion principles are treated. Pauli's exclusion principle leads to the structure of atoms. Finally, Dirac´s relativistic quantum mechanics is shortly presented. Matrices and matrix equations are today easy to handle when implementing numerical algorithms using standard software as MAPLE and Mathematica.
Optimal control of hybrid qubits: Implementing the quantum permutation algorithm

Science.gov (United States)

Rivera-Ruiz, C. M.; de Lima, E. F.; Fanchini, F. F.; Lopez-Richard, V.; Castelano, L. K.

2018-03-01

The optimal quantum control theory is employed to determine electric pulses capable of producing quantum gates with a fidelity higher than 0.9997, when noise is not taken into account. Particularly, these quantum gates were chosen to perform the permutation algorithm in hybrid qubits in double quantum dots (DQDs). The permutation algorithm is an oracle based quantum algorithm that solves the problem of the permutation parity faster than a classical algorithm without the necessity of entanglement between particles. The only requirement for achieving the speedup is the use of a one-particle quantum system with at least three levels. The high fidelity found in our results is closely related to the quantum speed limit, which is a measure of how fast a quantum state can be manipulated. Furthermore, we model charge noise by considering an average over the optimal field centered at different values of the reference detuning, which follows a Gaussian distribution. When the Gaussian spread is of the order of 5 μ eV (10% of the correct value), the fidelity is still higher than 0.95. Our scheme also can be used for the practical realization of different quantum algorithms in DQDs.
Application of fermionic marginal constraints to hybrid quantum algorithms

Science.gov (United States)

Rubin, Nicholas C.; Babbush, Ryan; McClean, Jarrod

2018-05-01

Many quantum algorithms, including recently proposed hybrid classical/quantum algorithms, make use of restricted tomography of the quantum state that measures the reduced density matrices, or marginals, of the full state. The most straightforward approach to this algorithmic step estimates each component of the marginal independently without making use of the algebraic and geometric structure of the marginals. Within the field of quantum chemistry, this structure is termed the fermionic n-representability conditions, and is supported by a vast amount of literature on both theoretical and practical results related to their approximations. In this work, we introduce these conditions in the language of quantum computation, and utilize them to develop several techniques to accelerate and improve practical applications for quantum chemistry on quantum computers. As a general result, we demonstrate how these marginals concentrate to diagonal quantities when measured on random quantum states. We also show that one can use fermionic n-representability conditions to reduce the total number of measurements required by more than an order of magnitude for medium sized systems in chemistry. As a practical demonstration, we simulate an efficient restoration of the physicality of energy curves for the dilation of a four qubit diatomic hydrogen system in the presence of three distinct one qubit error channels, providing evidence these techniques are useful for pre-fault tolerant quantum chemistry experiments.
Quantum-mechanical interference in charge exchange between hydrogen and graphene-like surfaces

International Nuclear Information System (INIS)

Romero, M; Iglesias-García, A; Goldberg, E C

2012-01-01

The neutral to negative charge fluctuation of a hydrogen atom in front of a graphene surface is calculated by using the Anderson model within an infinite intra atomic Coulomb repulsion approximation. We perform an ab initio calculation of the Anderson hybridization function that allows investigation of the effect of quantum-mechanical interference related to the Berry phase inherent to the graphene band structure. We find that consideration of the interaction of hydrogen on top of many C atoms leads to a marked asymmetry of the imaginary part of the hybridization function with respect to the Fermi level. Consequently, Fano factors larger than one and strongly dependent on the energy around the Fermi level are predicted. Moreover, the suppression of the hybridization for energies above the Fermi level can explain the unexpected large negative ion formation measured in the scattering of protons by graphite-like surfaces. (paper)
Emergence of classical theories from quantum mechanics

International Nuclear Information System (INIS)

Hájícek, P

2012-01-01

Three problems stand in the way of deriving classical theories from quantum mechanics: those of realist interpretation, of classical properties and of quantum measurement. Recently, we have identified some tacit assumptions that lie at the roots of these problems. Thus, a realist interpretation is hindered by the assumption that the only properties of quantum systems are values of observables. If one simply postulates the properties to be objective that are uniquely defined by preparation then all difficulties disappear. As for classical properties, the wrong assumption is that there are arbitrarily sharp classical trajectories. It turns out that fuzzy classical trajectories can be obtained from quantum mechanics by taking the limit of high entropy. Finally, standard quantum mechanics implies that any registration on a quantum system is disturbed by all quantum systems of the same kind existing somewhere in the universe. If one works out systematically how quantum mechanics must be corrected so that there is no such disturbance, one finds a new interpretation of von Neumann's 'first kind of dynamics', and so a new way to a solution of the quantum measurement problem. The present paper gives a very short review of this work.
Emergence of quantum mechanics from classical statistics

International Nuclear Information System (INIS)

Wetterich, C

2009-01-01

The conceptual setting of quantum mechanics is subject to an ongoing debate from its beginnings until now. The consequences of the apparent differences between quantum statistics and classical statistics range from the philosophical interpretations to practical issues as quantum computing. In this note we demonstrate how quantum mechanics can emerge from classical statistical systems. We discuss conditions and circumstances for this to happen. Quantum systems describe isolated subsystems of classical statistical systems with infinitely many states. While infinitely many classical observables 'measure' properties of the subsystem and its environment, the state of the subsystem can be characterized by the expectation values of only a few probabilistic observables. They define a density matrix, and all the usual laws of quantum mechanics follow. No concepts beyond classical statistics are needed for quantum physics - the differences are only apparent and result from the particularities of those classical statistical systems which admit a quantum mechanical description. In particular, we show how the non-commuting properties of quantum operators are associated to the use of conditional probabilities within the classical system, and how a unitary time evolution reflects the isolation of the subsystem.
Thermo-dynamical contours of electronic-vibrational spectra simulated using the statistical quantum-mechanical methods

DEFF Research Database (Denmark)

Pomogaev, Vladimir; Pomogaeva, Anna; Avramov, Pavel

2011-01-01

Three polycyclic organic molecules in various solvents focused on thermo-dynamical aspects were theoretically investigated using the recently developed statistical quantum mechanical/classical molecular dynamics method for simulating electronic-vibrational spectra. The absorption bands of estradiol...
Quantum mechanics selected topics

CERN Document Server

Perelomov, Askold Mikhailovich

1998-01-01

It can serve as a good supplement to any quantum mechanics textbook, filling the gap between standard textbooks and higher-level books on the one hand and journal articles on the other. This book provides a detailed treatment of the scattering theory, multidimensional quasi-classical approximation, non-stationary problems for oscillators and the theory of unstable particles. It will be useful for postgraduate students and researchers who wish to find new, interesting information hidden in the depths of non-relativistic quantum mechanics.
Quantum mechanics and its limits

International Nuclear Information System (INIS)

Lamehi-Rachti, M.; Mittig, W.

1977-01-01

Bell has shown (Bell's inequality) that local hidden variable theories lead to predictions in contradiction with quantum mechanics. This has been tested in low energy proton-proton scattering by the simultaneous measurement of the polarisation of the two protons. The results are in agreement with quantum mechanics and thus in contradiction with the inequality of Bell [fr
A relational solution to the problem of time in quantum mechanics and quantum gravity: a fundamental mechanism for quantum decoherence

International Nuclear Information System (INIS)

Gambini, Rodolfo; Porto, Rafael A; Pullin, Jorge

2004-01-01

The use of a relational time in quantum mechanics is a framework in which one promotes to quantum operators all variables in a system, and later chooses one of the variables to operate like a 'clock'. Conditional probabilities are computed for variables of the system to take certain values when the 'clock' specifies a certain time. This framework is attractive in contexts where the assumption of usual quantum mechanics of the existence of an external, perfectly classical clock, appears unnatural, as in quantum cosmology. Until recently, there were problems with such constructions in ordinary quantum mechanics with additional difficulties in the context of constrained theories like general relativity. A scheme we recently introduced to consistently discretize general relativity removed such obstacles. Since the clock is now an object subject to quantum fluctuations, the resulting evolution in time is not exactly unitary and pure states decohere into mixed states. Here we work out in detail the type of decoherence generated, and we find it to be of Lindblad type. This is attractive since it implies that one can have loss of coherence without violating the conservation of energy. We apply the framework to a simple cosmological model to illustrate how a quantitative estimate of the effect could be computed. For most quantum systems it appears to be too small to be observed, although certain macroscopic quantum systems could in the future provide a testing ground for experimental observation
Statistical algebraic approach to quantum mechanics

International Nuclear Information System (INIS)

Slavnov, D.A.

2001-01-01

The scheme for plotting the quantum theory with application of the statistical algebraic approach is proposed. The noncommutative algebra elements (observed ones) and nonlinear functionals on this algebra (physical state) are used as the primary constituents. The latter ones are associated with the single-unit measurement results. Certain physical state groups are proposed to consider as quantum states of the standard quantum mechanics. It is shown that the mathematical apparatus of the standard quantum mechanics may be reproduced in such a scheme in full volume [ru
Quantum teleportation and entanglement. A hybrid approach to optical quantum information procesing

Energy Technology Data Exchange (ETDEWEB)

Furusawa, Akira [Tokyo Univ. (Japan). Dept. of Applied Physics; Loock, Peter van [Erlangen-Nuernberg Univ. (Germany). Lehrstuhl fuer Optik

2011-07-01

Unique in that it is jointly written by an experimentalist and a theorist, this monograph presents universal quantum computation based on quantum teleportation as an elementary subroutine and multi-party entanglement as a universal resource. Optical approaches to measurement-based quantum computation are also described, including schemes for quantum error correction, with most of the experiments carried out by the authors themselves. Ranging from the theoretical background to the details of the experimental realization, the book describes results and advances in the field, backed by numerous illustrations of the authors' experimental setups. Aimed at researchers, physicists, and graduate and PhD students in physics, theoretical quantum optics, quantum mechanics, and quantum information. (orig.)
Effect of graphene on photoluminescence properties of graphene/GeSi quantum dot hybrid structures

International Nuclear Information System (INIS)

Chen, Y. L.; Ma, Y. J.; Wang, W. Q.; Ding, K.; Wu, Q.; Fan, Y. L.; Yang, X. J.; Zhong, Z. Y.; Jiang, Z. M.; Chen, D. D.; Xu, F.

2014-01-01

Graphene has been discovered to have two effects on the photoluminescence (PL) properties of graphene/GeSi quantum dot (QD) hybrid structures, which were formed by covering monolayer graphene sheet on the multilayer ordered GeSi QDs sample surfaces. At the excitation of 488 nm laser line, the hybrid structure had a reduced PL intensity, while at the excitation of 325 nm, it had an enhanced PL intensity. The attenuation in PL intensity can be attributed to the transferring of electrons from the conducting band of GeSi QDs to the graphene sheet. The electron transfer mechanism was confirmed by the time resolved PL measurements. For the PL enhancement, a mechanism called surface-plasmon-polariton (SPP) enhanced absorption mechanism is proposed, in which the excitation of SPP in the graphene is suggested. Due to the resonant excitation of SPP by incident light, the absorption of incident light is much enhanced at the surface region, thus leading to more exciton generation and a PL enhancement in the region. The results may be helpful to provide us a way to improve optical properties of low dimensional surface structures.

Primer of quantum mechanics

CERN Document Server

Chester, Marvin

2003-01-01

Introductory text examines the classical quantum bead on a track: its state and representations; operator eigenvalues; harmonic oscillator and bound bead in a symmetric force field; and bead in a spherical shell. Also, spin, matrices and structure of quantum mechanics; simplest atom; indistinguishable particles; and stationary-state perturbation theory.
Quantum acoustics with superconducting qubits

Science.gov (United States)

Chu, Yiwen

2017-04-01

The ability to engineer and manipulate different types of quantum mechanical objects allows us to take advantage of their unique properties and create useful hybrid technologies. Thus far, complex quantum states and exquisite quantum control have been demonstrated in systems ranging from trapped ions to superconducting resonators. Recently, there have been many efforts to extend these demonstrations to the motion of complex, macroscopic objects. These mechanical objects have important applications as quantum memories or transducers for measuring and connecting different types of quantum systems. In particular, there have been a few experiments that couple motion to nonlinear quantum objects such as superconducting qubits. This opens up the possibility of creating, storing, and manipulating non-Gaussian quantum states in mechanical degrees of freedom. However, before sophisticated quantum control of mechanical motion can be achieved, we must realize systems with long coherence times while maintaining a sufficient interaction strength. These systems should be implemented in a simple and robust manner that allows for increasing complexity and scalability in the future. In this talk, I will describe our recent experiments demonstrating a high frequency bulk acoustic wave resonator that is strongly coupled to a superconducting qubit using piezoelectric transduction. In contrast to previous experiments with qubit-mechanical systems, our device requires only simple fabrication methods, extends coherence times to many microseconds, and provides controllable access to a multitude of phonon modes. We use this system to demonstrate basic quantum operations on the coupled qubit-phonon system. Straightforward improvements to the current device will allow for advanced protocols analogous to what has been shown in optical and microwave resonators, resulting in a novel resource for implementing hybrid quantum technologies.
Quantum control of quasi-collision states: A protocol for hybrid fusion

Science.gov (United States)

Vilela Mendes, R.

2018-04-01

When confined to small regions quantum systems exhibit electronic and structural properties different from their free space behavior. These properties are of interest, for example, for molecular insertion, hydrogen storage and the exploration of new pathways for chemical and nuclear reactions. Here, a confined three-body problem is studied, with emphasis on the study of the “quantum scars” associated to dynamical collisions. For the particular case of nuclear reactions, it is proposed that a molecular cage might simply be used as a confining device with the collision states accessed by quantum control techniques.
Classical- and quantum mechanical Coulomb scattering

International Nuclear Information System (INIS)

Gratzl, W.

1987-01-01

Because in textbooks the quantum mechanical Coulomb scattering is either ignored or treated unsatisfactory, the present work attempts to present a physically plausible, mathematically correct but elementary treatment in a way that it can be used in textbooks and lectures on quantum mechanics. Coulomb scattering is derived as a limiting case of a screened Coulomb potential (finite range) within a time dependent quantum scattering theory. The difference in the asymptotic conditions for potentials of finite versus infinite range leads back to the classical Coulomb scattering. In the classical framework many concepts of the quantum theory can be introduced and are useful in an intuitive understanding of the quantum theory. The differences between classical and quantum scattering theory are likewise useful for didactic purposes. (qui)
Undergraduate quantum mechanics: lost opportunities for engaging motivated students?

Science.gov (United States)

Johansson, Anders

2018-03-01

Quantum mechanics is widely recognised as an important and difficult subject, and many studies have been published focusing on students’ conceptual difficulties. However, the sociocultural aspects of studying such an emblematic subject have not been researched to any large extent. This study explores students’ experiences of undergraduate quantum mechanics using qualitative analysis of semi-structured interview data. The results inform discussions about the teaching of quantum mechanics by adding a sociocultural dimension. Students pictured quantum mechanics as an intriguing subject that inspired them to study physics. The study environment they encountered when taking their first quantum mechanics course was however not always as inspiring as expected. Quantum mechanics instruction has commonly focused on the mathematical framework of quantum mechanics, and this kind of teaching was also what the interviewees had experienced. Two ways of handling the encounter with a traditional quantum mechanics course were identified in the interviews; either students accept the practice of studying quantum mechanics in a mathematical, exercise-centred way or they distance themselves from these practices and the subject. The students who responded by distancing themselves experienced a crisis and disappointment, where their experiences did not match the way they imagined themselves engaging with quantum mechanics. The implications of these findings are discussed in relation to efforts to reform the teaching of undergraduate quantum mechanics.
Quantum Mechanics predicts evolutionary biology.

Science.gov (United States)

Torday, J S

2018-07-01

Nowhere are the shortcomings of conventional descriptive biology more evident than in the literature on Quantum Biology. In the on-going effort to apply Quantum Mechanics to evolutionary biology, merging Quantum Mechanics with the fundamentals of evolution as the First Principles of Physiology-namely negentropy, chemiosmosis and homeostasis-offers an authentic opportunity to understand how and why physics constitutes the basic principles of biology. Negentropy and chemiosmosis confer determinism on the unicell, whereas homeostasis constitutes Free Will because it offers a probabilistic range of physiologic set points. Similarly, on this basis several principles of Quantum Mechanics also apply directly to biology. The Pauli Exclusion Principle is both deterministic and probabilistic, whereas non-localization and the Heisenberg Uncertainty Principle are both probabilistic, providing the long-sought after ontologic and causal continuum from physics to biology and evolution as the holistic integration recognized as consciousness for the first time. Copyright © 2018 Elsevier Ltd. All rights reserved.
Teaching Quantum Mechanics on an Introductory Level.

Science.gov (United States)

Muller, Rainer; Wiesner, Hartmut

2002-01-01

Presents a new research-based course on quantum mechanics in which the conceptual issues of quantum mechanics are taught at an introductory level. Involves students in the discovery of how quantum phenomena deviate from classical everyday experiences. (Contains 31 references.) (Author/YDS)
Microwave quantum logic spectroscopy and control of molecular ions

DEFF Research Database (Denmark)

Shi, M.; F. Herskind, P.; Drewsen, M.

2013-01-01

the rotational state of a molecular ion and the electronic state of an atomic ion. In this setting, the atomic ion is used for read-out of the molecular ion state, in a manner analogous to quantum logic spectroscopy based on Raman transitions. In addition to high-precision spectroscopy, this setting allows...... for rotational ground state cooling, and can be considered as a candidate for the quantum information processing with polar molecular ions. All elements of our proposal can be realized with currently available technology....
Indirect rapid prototyping of sol-gel hybrid glass scaffolds for bone regeneration - Effects of organic crosslinker valence, content and molecular weight on mechanical properties.

Science.gov (United States)

Hendrikx, Stephan; Kascholke, Christian; Flath, Tobias; Schumann, Dirk; Gressenbuch, Mathias; Schulze, F Peter; Hacker, Michael C; Schulz-Siegmund, Michaela

2016-04-15

We present a series of organic/inorganic hybrid sol-gel derived glasses, made from a tetraethoxysilane-derived silica sol (100% SiO2) and oligovalent organic crosslinkers functionalized with 3-isocyanatopropyltriethoxysilane. The material was susceptible to heat sterilization. The hybrids were processed into pore-interconnected scaffolds by an indirect rapid prototyping method, described here for the first time for sol-gel glass materials. A large panel of polyethylene oxide-derived 2- to 4-armed crosslinkers of molecular weights ranging between 170 and 8000Da were incorporated and their effect on scaffold mechanical properties was investigated. By multiple linear regression, 'organic content' and the 'content of ethylene oxide units in the hybrid' were identified as the main factors that determined compressive strength and modulus, respectively. In general, 3- and 4-armed crosslinkers performed better than linear molecules. Compression tests and cell culture experiments with osteoblast-like SaOS-2 cells showed that macroporous scaffolds can be produced with compressive strengths of up to 33±2MPa and with a pore structure that allows cells to grow deep into the scaffolds and form mineral deposits. Compressive moduli between 27±7MPa and 568±98MPa were obtained depending on the hybrid composition and problems associated with the inherent brittleness of sol-gel glass materials could be overcome. SaOS-2 cells showed cytocompatibility on hybrid glass scaffolds and mineral accumulation started as early as day 7. On day 14, we also found mineral accumulation on control hybrid glass scaffolds without cells, indicating a positive effect of the hybrid glass on mineral accumulation. We produced a hybrid sol-gel glass material with significantly improved mechanical properties towards an application in bone regeneration and processed the material into macroporous scaffolds of controlled architecture by indirect rapid prototyping. We were able to produce macroporous materials
Toy Models of a Nonassociative Quantum Mechanics

International Nuclear Information System (INIS)

Dzhunushaliev, V.

2007-01-01

Toy models of a nonassociative quantum mechanics are presented. The Heisenberg equation of motion is modified using a nonassociative commutator. Possible physical applications of a nonassociative quantum mechanics are considered. The idea is discussed that a nonassociative algebra could be the operator language for the nonperturbative quantum theory. In such approach the nonperturbative quantum theory has observables and un observables quantities.
A New Perspective on Relativistic Quantum Mechanics

International Nuclear Information System (INIS)

Kong, Otto C W

2011-01-01

Based on a linear realization formulation of a quantum relativity, - proposed relativity for 'quantum space-time', we introduce the new Poincare-Snyder relativity and Snyder relativity as relativities in between the latter and the well known Galilean and Einstein cases. While there is supposed to be not separate notion of classical and quantum mechanics at the level of the very unconventional quantum relativity, the Poincare-Snyder relativity is more like a mathematically extended form of Einstein relativity on which we can write down a formal canonical classical and quantum mechanics. We discuss how the Poincare-Snyder relativity may provide a stronger framework for the description of the usual (Einstein) relativistic quantum mechanics and present a first look of the interesting picture from the new perspective.
Quantum optical emulation of molecular vibronic spectroscopy using a trapped-ion device.

Science.gov (United States)

Shen, Yangchao; Lu, Yao; Zhang, Kuan; Zhang, Junhua; Zhang, Shuaining; Huh, Joonsuk; Kim, Kihwan

2018-01-28

Molecules are one of the most demanding quantum systems to be simulated by quantum computers due to their complexity and the emergent role of quantum nature. The recent theoretical proposal of Huh et al. (Nature Photon., 9, 615 (2015)) showed that a multi-photon network with a Gaussian input state can simulate a molecular spectroscopic process. Here, we present the first quantum device that generates a molecular spectroscopic signal with the phonons in a trapped ion system, using SO 2 as an example. In order to perform reliable Gaussian sampling, we develop the essential experimental technology with phonons, which includes the phase-coherent manipulation of displacement, squeezing, and rotation operations with multiple modes in a single realization. The required quantum optical operations are implemented through Raman laser beams. The molecular spectroscopic signal is reconstructed from the collective projection measurements for the two-phonon-mode. Our experimental demonstration will pave the way to large-scale molecular quantum simulations, which are classically intractable, but would be easily verifiable by real molecular spectroscopy.
Chaos. Possible underpinnings for quantum mechanics?

International Nuclear Information System (INIS)

McHarris, Wm.C.

2004-01-01

Alternative, parallel explanations for a number of counter-intuitive concepts connected with the foundations of quantum mechanics can be constructed in terms of nonlinear dynamics. These include ideas as diverse as the statistical exponential decay law and spontaneous symmetry breaking to decoherence itself and the inference from violations of Bell's inequality that local reality is ruled out in hidden variable extensions of quantum mechanics. Such alternative explanations must not be taken as demonstrations of nonlinear underpinnings for quantum mechanics, but they do raise the possibility of their existence. In this article I delve a bit into ideas connected with the exponential decay law and with Bell's inequality as demonstrations. Then an investigation of the Klein-Gordon equation shows that it should not come as a complete surprise that quantum mechanics just might contain fundamental nonlinearities. (author)
Effective equations for the quantum pendulum from momentous quantum mechanics

Energy Technology Data Exchange (ETDEWEB)

Hernandez, Hector H.; Chacon-Acosta, Guillermo [Universidad Autonoma de Chihuahua, Facultad de Ingenieria, Nuevo Campus Universitario, Chihuahua 31125 (Mexico); Departamento de Matematicas Aplicadas y Sistemas, Universidad Autonoma Metropolitana-Cuajimalpa, Artificios 40, Mexico D. F. 01120 (Mexico)

2012-08-24

In this work we study the quantum pendulum within the framework of momentous quantum mechanics. This description replaces the Schroedinger equation for the quantum evolution of the system with an infinite set of classical equations for expectation values of configuration variables, and quantum dispersions. We solve numerically the effective equations up to the second order, and describe its evolution.
Elucidating reaction mechanisms on quantum computers

Science.gov (United States)

Reiher, Markus; Wiebe, Nathan; Svore, Krysta M.; Wecker, Dave; Troyer, Matthias

2017-01-01

With rapid recent advances in quantum technology, we are close to the threshold of quantum devices whose computational powers can exceed those of classical supercomputers. Here, we show that a quantum computer can be used to elucidate reaction mechanisms in complex chemical systems, using the open problem of biological nitrogen fixation in nitrogenase as an example. We discuss how quantum computers can augment classical computer simulations used to probe these reaction mechanisms, to significantly increase their accuracy and enable hitherto intractable simulations. Our resource estimates show that, even when taking into account the substantial overhead of quantum error correction, and the need to compile into discrete gate sets, the necessary computations can be performed in reasonable time on small quantum computers. Our results demonstrate that quantum computers will be able to tackle important problems in chemistry without requiring exorbitant resources. PMID:28674011
Elucidating reaction mechanisms on quantum computers

Science.gov (United States)

Reiher, Markus; Wiebe, Nathan; Svore, Krysta M.; Wecker, Dave; Troyer, Matthias

2017-07-01

With rapid recent advances in quantum technology, we are close to the threshold of quantum devices whose computational powers can exceed those of classical supercomputers. Here, we show that a quantum computer can be used to elucidate reaction mechanisms in complex chemical systems, using the open problem of biological nitrogen fixation in nitrogenase as an example. We discuss how quantum computers can augment classical computer simulations used to probe these reaction mechanisms, to significantly increase their accuracy and enable hitherto intractable simulations. Our resource estimates show that, even when taking into account the substantial overhead of quantum error correction, and the need to compile into discrete gate sets, the necessary computations can be performed in reasonable time on small quantum computers. Our results demonstrate that quantum computers will be able to tackle important problems in chemistry without requiring exorbitant resources.
Elucidating reaction mechanisms on quantum computers.

Science.gov (United States)

Reiher, Markus; Wiebe, Nathan; Svore, Krysta M; Wecker, Dave; Troyer, Matthias

2017-07-18

With rapid recent advances in quantum technology, we are close to the threshold of quantum devices whose computational powers can exceed those of classical supercomputers. Here, we show that a quantum computer can be used to elucidate reaction mechanisms in complex chemical systems, using the open problem of biological nitrogen fixation in nitrogenase as an example. We discuss how quantum computers can augment classical computer simulations used to probe these reaction mechanisms, to significantly increase their accuracy and enable hitherto intractable simulations. Our resource estimates show that, even when taking into account the substantial overhead of quantum error correction, and the need to compile into discrete gate sets, the necessary computations can be performed in reasonable time on small quantum computers. Our results demonstrate that quantum computers will be able to tackle important problems in chemistry without requiring exorbitant resources.
Quantum mechanics as total physical theory

International Nuclear Information System (INIS)

Slavnov, D.A.

2002-01-01

It is shown that the principles of the total physical theory and conclusions of the standard quantum mechanics are not at such an antagonistic variance as it is usually accepted. The axioms, which make it possible to plot the renewed mathematical scheme of the quantum mechanics are formulated within the frames of the algebraic approach. The above scheme includes the standard mathematical apparatus of the quantum mechanics. Simultaneously there exists the mathematical object, which adequately describes the individual experiment. The examples of applying the proposed scheme is presented [ru
Introduction to quantum statistical mechanics

International Nuclear Information System (INIS)

Bogolyubov, N.N.; Bogolyubov, N.N.

1980-01-01

In a set of lectures, which has been delivered at the Physical Department of Moscow State University as a special course for students represented are some basic ideas of quantum statistical mechanics. Considered are in particular, the Liouville equations in classical and quantum mechanics, canonical distribution and thermodynamical functions, two-time correlation functions and Green's functions in the theory of thermal equilibrium
Quantum mechanics in coherent algebras on phase space

International Nuclear Information System (INIS)

Lesche, B.; Seligman, T.H.

1986-01-01

Quantum mechanics is formulated on a quantum mechanical phase space. The algebra of observables and states is represented by an algebra of functions on phase space that fulfills a certain coherence condition, expressing the quantum mechanical superposition principle. The trace operation is an integration over phase space. In the case where the canonical variables independently run from -infinity to +infinity the formalism reduces to the representation of quantum mechanics by Wigner distributions. However, the notion of coherent algebras allows to apply the formalism to spaces for which the Wigner mapping is not known. Quantum mechanics of a particle in a plane in polar coordinates is discussed as an example. (author)

Quantum-Classical Hybrid for Information Processing

Science.gov (United States)

Zak, Michail

2011-01-01

Based upon quantum-inspired entanglement in quantum-classical hybrids, a simple algorithm for instantaneous transmissions of non-intentional messages (chosen at random) to remote distances is proposed. The idea is to implement instantaneous transmission of conditional information on remote distances via a quantum-classical hybrid that preserves superposition of random solutions, while allowing one to measure its state variables using classical methods. Such a hybrid system reinforces the advantages, and minimizes the limitations, of both quantum and classical characteristics. Consider n observers, and assume that each of them gets a copy of the system and runs it separately. Although they run identical systems, the outcomes of even synchronized runs may be different because the solutions of these systems are random. However, the global constrain must be satisfied. Therefore, if the observer #1 (the sender) made a measurement of the acceleration v(sub 1) at t =T, then the receiver, by measuring the corresponding acceleration v(sub 1) at t =T, may get a wrong value because the accelerations are random, and only their ratios are deterministic. Obviously, the transmission of this knowledge is instantaneous as soon as the measurements have been performed. In addition to that, the distance between the observers is irrelevant because the x-coordinate does not enter the governing equations. However, the Shannon information transmitted is zero. None of the senders can control the outcomes of their measurements because they are random. The senders cannot transmit intentional messages. Nevertheless, based on the transmitted knowledge, they can coordinate their actions based on conditional information. If the observer #1 knows his own measurements, the measurements of the others can be fully determined. It is important to emphasize that the origin of entanglement of all the observers is the joint probability density that couples their actions. There is no centralized source
Solvent fluctuations and nuclear quantum effects modulate the molecular hyperpolarizability of water

Science.gov (United States)

Liang, Chungwen; Tocci, Gabriele; Wilkins, David M.; Grisafi, Andrea; Roke, Sylvie; Ceriotti, Michele

2017-07-01

Second-harmonic scattering (SHS) experiments provide a unique approach to probe noncentrosymmetric environments in aqueous media, from bulk solutions to interfaces, living cells, and tissue. A central assumption made in analyzing SHS experiments is that each molecule scatters light according to a constant molecular hyperpolarizability tensor β(2 ). Here, we investigate the dependence of the molecular hyperpolarizability of water on its environment and internal geometric distortions, in order to test the hypothesis of constant β(2 ). We use quantum chemistry calculations of the hyperpolarizability of a molecule embedded in point-charge environments obtained from simulations of bulk water. We demonstrate that both the heterogeneity of the solvent configurations and the quantum mechanical fluctuations of the molecular geometry introduce large variations in the nonlinear optical response of water. This finding has the potential to change the way SHS experiments are interpreted: In particular, isotopic differences between H2O and D2O could explain recent SHS observations. Finally, we show that a machine-learning framework can predict accurately the fluctuations of the molecular hyperpolarizability. This model accounts for the microscopic inhomogeneity of the solvent and represents a step towards quantitative modeling of SHS experiments.
Quantum mechanics. Introduction. 6. rev. and enl. ed.

International Nuclear Information System (INIS)

Greiner, W.

2005-01-01

The following topics are dealt with: Quantization of physical quantities, radiation laws, the wave aspect of matter, mathematical foundations of quantum mechanics, ther Schroedinger equation, the harmonic oscillator, the transition from classical to quantum mechanics, a charged particle in the electromagnetic field, the hydrogen atom, perturbation theory and approximation procedures, spin, a nonrelativistic wave equation with spin, systems of identical particles, the formal scheme of quantum mechanics, conceptions and philosophical problems of quantum mechanics. (HSI)
Testing the foundations of quantum mechanics

CERN Document Server

Gisin, Nicolas; CERN. Geneva

1999-01-01

Quantum mechanics is certainly one of the most fascinating field of physics. In recent years, the new field of "quantum information processing" based on the most fundamental aspect of quantum mechanics, like linearity and entanglement, even increased and its peculiarities. In this series of 4 lectures we shall present some of the issues and experiments that test quantum theory. Entanglement leads, on the one hand side, to the measurement problem, to the EPR paradox and to quantum nonlocality ( distant systems). We will derive the Bell inequality, present experimental results that provide huge evidence in favor of quantum nonlocality and discuss some loopholes that are still open. On the other side, entanglement offers many new possibilities for information processing. Indeed, it provides means to carry out tasks that are either impossible classically (like quantum cryptography and quantum teleportation) or that would require significantly more steps to perform on a classical computer (like searching a databas...
Macroscopic quantum mechanics: theory and experimental concepts of optomechanics

International Nuclear Information System (INIS)

Chen Yanbei

2013-01-01

Rapid experimental progress has recently allowed the use of light to prepare macroscopic mechanical objects into nearly pure quantum states. This research field of quantum optomechanics opens new doors towards testing quantum mechanics, and possibly other laws of physics, in new regimes. In the first part of this article, I will review a set of techniques of quantum measurement theory that are often used to analyse quantum optomechanical systems. Some of these techniques were originally designed to analyse how a classical driving force passes through a quantum system, and can eventually be detected with an optimal signal-to-noise ratio—while others focus more on the quantum-state evolution of a mechanical object under continuous monitoring. In the second part of this article, I will review a set of experimental concepts that will demonstrate quantum mechanical behaviour of macroscopic objects—quantum entanglement, quantum teleportation and the quantum Zeno effect. Taking the interplay between gravity and quantum mechanics as an example, I will review a set of speculations on how quantum mechanics can be modified for macroscopic objects, and how these speculations—and their generalizations—might be tested by optomechanics. (invited review)
Supersymmetric quantum mechanics on n-dimensional manifolds

International Nuclear Information System (INIS)

O'Connor, M.

1990-01-01

In this thesis the author investigates the properties of the supersymmetric path integral on Riemannian manifolds. Chapter 1 is a brief introduction to supersymmetric path integral can be defined as the continuum limit of a discrete supersymmetric path integral. In Chapter 3 he shows that point canonical transformations in the path integral for ordinary quantum mechanics can be performed naively provided one uses the supersymmetric path integral. Chapter 4 generalizes the results of chapter 3 to include the propagation of all the fermion sectors in supersymmetric quantum mechanics. In Chapter 5 he shows how the properties of supersymmetric quantum mechanics can be used to investigate topological quantum mechanics
The mechanism of suppression of quantum transitions (quantum whirligig)

International Nuclear Information System (INIS)

Buts, V.A.

2010-01-01

The mechanism allowing to stabilize of a state of quantum systems is considered. And, the initial condition can correspond both for excited state and for not excited, stationary state. The considered mechanism for the first time was offered for the excited states, and has received the name as quantum whirligig (QWE). In this work the close connection of the considered mechanism with Zeno effect is shown. The considerations are stated, that many experimental results, which are interpreted as observation of Zeno effect, apparently, correspond to QWE.
A divide-conquer-recombine algorithmic paradigm for large spatiotemporal quantum molecular dynamics simulations

Science.gov (United States)

Shimojo, Fuyuki; Hattori, Shinnosuke; Kalia, Rajiv K.; Kunaseth, Manaschai; Mou, Weiwei; Nakano, Aiichiro; Nomura, Ken-ichi; Ohmura, Satoshi; Rajak, Pankaj; Shimamura, Kohei; Vashishta, Priya

2014-05-01

We introduce an extension of the divide-and-conquer (DC) algorithmic paradigm called divide-conquer-recombine (DCR) to perform large quantum molecular dynamics (QMD) simulations on massively parallel supercomputers, in which interatomic forces are computed quantum mechanically in the framework of density functional theory (DFT). In DCR, the DC phase constructs globally informed, overlapping local-domain solutions, which in the recombine phase are synthesized into a global solution encompassing large spatiotemporal scales. For the DC phase, we design a lean divide-and-conquer (LDC) DFT algorithm, which significantly reduces the prefactor of the O(N) computational cost for N electrons by applying a density-adaptive boundary condition at the peripheries of the DC domains. Our globally scalable and locally efficient solver is based on a hybrid real-reciprocal space approach that combines: (1) a highly scalable real-space multigrid to represent the global charge density; and (2) a numerically efficient plane-wave basis for local electronic wave functions and charge density within each domain. Hybrid space-band decomposition is used to implement the LDC-DFT algorithm on parallel computers. A benchmark test on an IBM Blue Gene/Q computer exhibits an isogranular parallel efficiency of 0.984 on 786 432 cores for a 50.3 × 106-atom SiC system. As a test of production runs, LDC-DFT-based QMD simulation involving 16 661 atoms is performed on the Blue Gene/Q to study on-demand production of hydrogen gas from water using LiAl alloy particles. As an example of the recombine phase, LDC-DFT electronic structures are used as a basis set to describe global photoexcitation dynamics with nonadiabatic QMD (NAQMD) and kinetic Monte Carlo (KMC) methods. The NAQMD simulations are based on the linear response time-dependent density functional theory to describe electronic excited states and a surface-hopping approach to describe transitions between the excited states. A series of techniques
A divide-conquer-recombine algorithmic paradigm for large spatiotemporal quantum molecular dynamics simulations

International Nuclear Information System (INIS)

Shimojo, Fuyuki; Hattori, Shinnosuke; Kalia, Rajiv K.; Mou, Weiwei; Nakano, Aiichiro; Nomura, Ken-ichi; Rajak, Pankaj; Vashishta, Priya; Kunaseth, Manaschai; Ohmura, Satoshi; Shimamura, Kohei

2014-01-01

We introduce an extension of the divide-and-conquer (DC) algorithmic paradigm called divide-conquer-recombine (DCR) to perform large quantum molecular dynamics (QMD) simulations on massively parallel supercomputers, in which interatomic forces are computed quantum mechanically in the framework of density functional theory (DFT). In DCR, the DC phase constructs globally informed, overlapping local-domain solutions, which in the recombine phase are synthesized into a global solution encompassing large spatiotemporal scales. For the DC phase, we design a lean divide-and-conquer (LDC) DFT algorithm, which significantly reduces the prefactor of the O(N) computational cost for N electrons by applying a density-adaptive boundary condition at the peripheries of the DC domains. Our globally scalable and locally efficient solver is based on a hybrid real-reciprocal space approach that combines: (1) a highly scalable real-space multigrid to represent the global charge density; and (2) a numerically efficient plane-wave basis for local electronic wave functions and charge density within each domain. Hybrid space-band decomposition is used to implement the LDC-DFT algorithm on parallel computers. A benchmark test on an IBM Blue Gene/Q computer exhibits an isogranular parallel efficiency of 0.984 on 786 432 cores for a 50.3 × 10 6 -atom SiC system. As a test of production runs, LDC-DFT-based QMD simulation involving 16 661 atoms is performed on the Blue Gene/Q to study on-demand production of hydrogen gas from water using LiAl alloy particles. As an example of the recombine phase, LDC-DFT electronic structures are used as a basis set to describe global photoexcitation dynamics with nonadiabatic QMD (NAQMD) and kinetic Monte Carlo (KMC) methods. The NAQMD simulations are based on the linear response time-dependent density functional theory to describe electronic excited states and a surface-hopping approach to describe transitions between the excited states. A series of
Quo Vadis Quantum Mechanics?

CERN Document Server

Dolev, S; Kolenda, N

2005-01-01

For more than a century, quantum mechanics has served as a very powerful theory that has expanded physics and technology far beyond their classical limits, yet it has also produced some of the most difficult paradoxes known to the human mind. This book represents the combined efforts of sixteen of today's most eminent theoretical physicists to lay out future directions for quantum physics. The authors include Yakir Aharonov, Anton Zeilinger; the Nobel laureates Anthony Leggett and Geradus 't Hooft; Basil Hiley, Lee Smolin and Henry Stapp. Following a foreword by Roger Penrose, the individual chapters address questions such as quantum non-locality, the measurement problem, quantum insights into relativity, cosmology and thermodynamics, and the possible bearing of quantum phenomena on biology and consciousness.
[Interactions of DNA bases with individual water molecules. Molecular mechanics and quantum mechanics computation results vs. experimental data].

Science.gov (United States)

Gonzalez, E; Lino, J; Deriabina, A; Herrera, J N F; Poltev, V I

2013-01-01

To elucidate details of the DNA-water interactions we performed the calculations and systemaitic search for minima of interaction energy of the systems consisting of one of DNA bases and one or two water molecules. The results of calculations using two force fields of molecular mechanics (MM) and correlated ab initio method MP2/6-31G(d, p) of quantum mechanics (QM) have been compared with one another and with experimental data. The calculations demonstrated a qualitative agreement between geometry characteristics of the most of local energy minima obtained via different methods. The deepest minima revealed by MM and QM methods correspond to water molecule position between two neighbor hydrophilic centers of the base and to the formation by water molecule of hydrogen bonds with them. Nevertheless, the relative depth of some minima and peculiarities of mutual water-base positions in' these minima depend on the method used. The analysis revealed insignificance of some differences in the results of calculations performed via different methods and the importance of other ones for the description of DNA hydration. The calculations via MM methods enable us to reproduce quantitatively all the experimental data on the enthalpies of complex formation of single water molecule with the set of mono-, di-, and trimethylated bases, as well as on water molecule locations near base hydrophilic atoms in the crystals of DNA duplex fragments, while some of these data cannot be rationalized by QM calculations.
Non-destructive state detection for quantum logic spectroscopy of molecular ions.

Science.gov (United States)

Wolf, Fabian; Wan, Yong; Heip, Jan C; Gebert, Florian; Shi, Chunyan; Schmidt, Piet O

2016-02-25

Precision laser spectroscopy of cold and trapped molecular ions is a powerful tool in fundamental physics--used, for example, in determining fundamental constants, testing for their possible variation in the laboratory, and searching for a possible electric dipole moment of the electron. However, the absence of cycling transitions in molecules poses a challenge for direct laser cooling of the ions, and for controlling and detecting their quantum states. Previously used state-detection techniques based on photodissociation or chemical reactions are destructive and therefore inefficient, restricting the achievable resolution in laser spectroscopy. Here, we experimentally demonstrate non-destructive detection of the quantum state of a single trapped molecular ion through its strong Coulomb coupling to a well controlled, co-trapped atomic ion. An algorithm based on a state-dependent optical dipole force changes the internal state of the atom according to the internal state of the molecule. We show that individual quantum states in the molecular ion can be distinguished by the strength of their coupling to the optical dipole force. We also observe quantum jumps (induced by black-body radiation) between rotational states of a single molecular ion. Using the detuning dependence of the state-detection signal, we implement a variant of quantum logic spectroscopy of a molecular resonance. Our state-detection technique is relevant to a wide range of molecular ions, and could be applied to state-controlled quantum chemistry and to spectroscopic investigations of molecules that serve as probes for interstellar clouds.
Advanced quantum mechanics materials and photons

CERN Document Server

Dick, Rainer

2016-01-01

In this updated and expanded second edition of a well-received and invaluable textbook, Prof. Dick emphasizes the importance of advanced quantum mechanics for materials science and all experimental techniques which employ photon absorption, emission, or scattering. Important aspects of introductory quantum mechanics are covered in the first seven chapters to make the subject self-contained and accessible for a wide audience. Advanced Quantum Mechanics, Materials and Photons can therefore be used for advanced undergraduate courses and introductory graduate courses which are targeted towards students with diverse academic backgrounds from the Natural Sciences or Engineering. To enhance this inclusive aspect of making the subject as accessible as possible Appendices A and B also provide introductions to Lagrangian mechanics and the covariant formulation of electrodynamics. This second edition includes an additional 62 new problems as well as expanded sections on relativistic quantum fields and applications of�...
On the quantum mechanics of consciousness, with application to anomalous phenomena

Science.gov (United States)

Jahn, Robert G.; Dunne, Brenda J.

1986-08-01

Theoretical explication of a growing body of empirical data on consciousness-related anomalous phenomena is unlikely to be achieved in terms of known physical processes. Rather, it will first be necessary to formulate the basic role of consciousness in the definition of reality before such anomalous experience can adequately be represented. This paper takes the position that reality is constituted only in the interaction of consciousness with its environment, and therefore that any scheme of conceptual organization developed to represent that reality must reflect the processes of consciousness as well as those of its environment. In this spirit, the concepts and formalisms of elementary quantum mechanics, as originally proposed to explain anomalous atomic-scale physical phenomena, are appropriated via metaphor to represent the general characteristics of consciousness interacting with any environment. More specifically, if consciousness is represented by a quantum mechanical wave function, and its environment by an appropriate potential profile, Schrödinger wave mechanics defines eigenfunctions and eigenvalues that can be associated with the cognitive and emotional experiences of that consciousness in that environment. To articulate this metaphor it is necessary to associate certain aspects of the formalism, such as the coordinate system, the quantum numbers, and even the metric itself, with various impressionistic descriptors of consciousness, such as its intensity, perspective, approach/avoidance attitude, balance between cognitive and emotional activity, and receptive/assertive disposition. With these established, a number of the generic features of quantum mechanics, such as the wave/particle duality, and the uncertainty, indistinguishability, and exclusion principles, display metaphoric relevance to familiar individual and collective experiences. Similarly, such traditional quantum theoretic exercises as the central force field and atomic structure, covalent
Multi-level molecular modelling for plasma medicine

International Nuclear Information System (INIS)

Bogaerts, Annemie; Khosravian, Narjes; Van der Paal, Jonas; Verlackt, Christof C W; Yusupov, Maksudbek; Kamaraj, Balu; Neyts, Erik C

2016-01-01

Modelling at the molecular or atomic scale can be very useful for obtaining a better insight in plasma medicine. This paper gives an overview of different atomic/molecular scale modelling approaches that can be used to study the direct interaction of plasma species with biomolecules or the consequences of these interactions for the biomolecules on a somewhat longer time-scale. These approaches include density functional theory (DFT), density functional based tight binding (DFTB), classical reactive and non-reactive molecular dynamics (MD) and united-atom or coarse-grained MD, as well as hybrid quantum mechanics/molecular mechanics (QM/MM) methods. Specific examples will be given for three important types of biomolecules, present in human cells, i.e. proteins, DNA and phospholipids found in the cell membrane. The results show that each of these modelling approaches has its specific strengths and limitations, and is particularly useful for certain applications. A multi-level approach is therefore most suitable for obtaining a global picture of the plasma–biomolecule interactions. (paper)
Relativistic quantum chemistry the fundamental theory of molecular science

CERN Document Server

Reiher, Markus

2014-01-01

Einstein proposed his theory of special relativity in 1905. For a long time it was believed that this theory has no significant impact on chemistry. This view changed in the 1970s when it was realized that (nonrelativistic) Schrödinger quantum mechanics yields results on molecular properties that depart significantly from experimental results. Especially when heavy elements are involved, these quantitative deviations can be so large that qualitative chemical reasoning and understanding is affected. For this to grasp the appropriate many-electron theory has rapidly evolved. Nowadays relativist
Fluorescence from a quantum dot and metallic nanosphere hybrid system

Energy Technology Data Exchange (ETDEWEB)

Schindel, Daniel G. [Department of Mathematics and Statistics, University of Winnipeg, 515 Portage Avenue, Winnipeg, MB, R3B 2E9 (Canada); Singh, Mahi R. [Department of Physics and Astronomy, University of Western Ontario, 1151 Richmond Street, London, ON, N6A 3K7 (Canada)

2014-03-31

We present energy absorption and interference in a quantum dot-metallic nanosphere system embedded on a dielectric substrate. A control field is applied to induce dipole moments in the nanosphere and the quantum dot, and a probe field is applied to monitor absorption. Dipole moments in the quantum dot or the metal nanosphere are induced, both by the external fields and by each other's dipole fields. Thus, in addition to direct polarization, the metal nanosphere and the quantum dot will sense one another via the dipole-dipole interaction. The density matrix method was used to show that the absorption spectrum can be split from one peak to two peaks by the control field, and this can also be done by placing the metal sphere close to the quantum dot. When the two are extremely close together, a self-interaction in the quantum dot produces an asymmetry in the absorption peaks. In addition, the fluorescence efficiency can be quenched by the addition of a metal nanosphere. This hybrid system could be used to create ultra-fast switching and sensing nanodevices.
How to understand quantum mechanics

CERN Document Server

Ralston, John P

2018-01-01

How to Understand Quantum Mechanics presents an accessible introduction to understanding quantum mechanics in a natural and intuitive way, which was advocated by Erwin Schroedinger and Albert Einstein. A theoretical physicist reveals dozens of easy tricks that avoid long calculations, makes complicated things simple, and bypasses the worthless anguish of famous scientists who died in angst. The author's approach is light-hearted, and the book is written to be read without equations, however all relevant equations still appear with explanations as to what they mean. The book entertainingly rejects quantum disinformation, the MKS unit system (obsolete), pompous non-explanations, pompous people, the hoax of the 'uncertainty principle' (it is just a math relation), and the accumulated junk-DNA that got into the quantum operating system by misreporting it. The order of presentation is new and also unique by warning about traps to be avoided, while separating topics such as quantum probability to let the Schroeding...
Mind, matter and quantum mechanics

CERN Document Server

Stapp, Henry P

2009-01-01

"Scientists other than quantum physicists often fail to comprehend the enormity of the conceptual change wrought by quantum theory in our basic conception of the nature of matter," writes Henry Stapp. Stapp is a leading quantum physicist who has given particularly careful thought to the implications of the theory that lies at the heart of modern physics. In this book, which contains several of his key papers as well as new material, he focuses on the problem of consciousness and explains how quantum mechanics allows causally effective conscious thought to be combined in a natural way with the physical brain made of neurons and atoms. The book is divided into four sections. The first consists of an extended introduction. Key foundational and somewhat more technical papers are included in the second part, together with a clear exposition of the "orthodox" interpretation of quantum mechanics. The third part addresses, in a non-technical fashion, the implications of the theory for some of the most profound questi...
Mathematics and quantum mechanics

International Nuclear Information System (INIS)

Santander, M.

2000-01-01

Several episodes in the relation between Mathematics and Quantum Mechanics are discussed; and the emphasis is put in the existence of multiple and sometimes unexpected connections between ideas originating in Mathematics and in Quantum Physics. The question of the unresasonable effectiveness of Mathematics in Physics is also presented in the same light. (Author) 3 refs

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