Quantum Monte Carlo for electronic structure: Recent developments and applications
International Nuclear Information System (INIS)
Rodriguez, M.M.S.; Lawrence Berkeley Lab., CA
1995-04-01
Quantum Monte Carlo (QMC) methods have been found to give excellent results when applied to chemical systems. The main goal of the present work is to use QMC to perform electronic structure calculations. In QMC, a Monte Carlo simulation is used to solve the Schroedinger equation, taking advantage of its analogy to a classical diffusion process with branching. In the present work the author focuses on how to extend the usefulness of QMC to more meaningful molecular systems. This study is aimed at questions concerning polyatomic and large atomic number systems. The accuracy of the solution obtained is determined by the accuracy of the trial wave function's nodal structure. Efforts in the group have given great emphasis to finding optimized wave functions for the QMC calculations. Little work had been done by systematically looking at a family of systems to see how the best wave functions evolve with system size. In this work the author presents a study of trial wave functions for C, CH, C 2 H and C 2 H 2 . The goal is to study how to build wave functions for larger systems by accumulating knowledge from the wave functions of its fragments as well as gaining some knowledge on the usefulness of multi-reference wave functions. In a MC calculation of a heavy atom, for reasonable time steps most moves for core electrons are rejected. For this reason true equilibration is rarely achieved. A method proposed by Batrouni and Reynolds modifies the way the simulation is performed without altering the final steady-state solution. It introduces an acceleration matrix chosen so that all coordinates (i.e., of core and valence electrons) propagate at comparable speeds. A study of the results obtained using their proposed matrix suggests that it may not be the optimum choice. In this work the author has found that the desired mixing of coordinates between core and valence electrons is not achieved when using this matrix. A bibliography of 175 references is included
Quantum Monte Carlo for electronic structure: Recent developments and applications
Energy Technology Data Exchange (ETDEWEB)
Rodriquez, Maria Milagos Soto [Lawrence Berkeley Lab. and Univ. of California, Berkeley, CA (United States). Dept. of Chemistry
1995-04-01
Quantum Monte Carlo (QMC) methods have been found to give excellent results when applied to chemical systems. The main goal of the present work is to use QMC to perform electronic structure calculations. In QMC, a Monte Carlo simulation is used to solve the Schroedinger equation, taking advantage of its analogy to a classical diffusion process with branching. In the present work the author focuses on how to extend the usefulness of QMC to more meaningful molecular systems. This study is aimed at questions concerning polyatomic and large atomic number systems. The accuracy of the solution obtained is determined by the accuracy of the trial wave function`s nodal structure. Efforts in the group have given great emphasis to finding optimized wave functions for the QMC calculations. Little work had been done by systematically looking at a family of systems to see how the best wave functions evolve with system size. In this work the author presents a study of trial wave functions for C, CH, C_{2}H and C_{2}H_{2}. The goal is to study how to build wave functions for larger systems by accumulating knowledge from the wave functions of its fragments as well as gaining some knowledge on the usefulness of multi-reference wave functions. In a MC calculation of a heavy atom, for reasonable time steps most moves for core electrons are rejected. For this reason true equilibration is rarely achieved. A method proposed by Batrouni and Reynolds modifies the way the simulation is performed without altering the final steady-state solution. It introduces an acceleration matrix chosen so that all coordinates (i.e., of core and valence electrons) propagate at comparable speeds. A study of the results obtained using their proposed matrix suggests that it may not be the optimum choice. In this work the author has found that the desired mixing of coordinates between core and valence electrons is not achieved when using this matrix. A bibliography of 175 references is
Quantum Monte Carlo methods and strongly correlated electrons on honeycomb structures
Energy Technology Data Exchange (ETDEWEB)
Lang, Thomas C.
2010-12-16
In this thesis we apply recently developed, as well as sophisticated quantum Monte Carlo methods to numerically investigate models of strongly correlated electron systems on honeycomb structures. The latter are of particular interest owing to their unique properties when simulating electrons on them, like the relativistic dispersion, strong quantum fluctuations and their resistance against instabilities. This work covers several projects including the advancement of the weak-coupling continuous time quantum Monte Carlo and its application to zero temperature and phonons, quantum phase transitions of valence bond solids in spin-1/2 Heisenberg systems using projector quantum Monte Carlo in the valence bond basis, and the magnetic field induced transition to a canted antiferromagnet of the Hubbard model on the honeycomb lattice. The emphasis lies on two projects investigating the phase diagram of the SU(2) and the SU(N)-symmetric Hubbard model on the hexagonal lattice. At sufficiently low temperatures, condensed-matter systems tend to develop order. An exception are quantum spin-liquids, where fluctuations prevent a transition to an ordered state down to the lowest temperatures. Previously elusive in experimentally relevant microscopic two-dimensional models, we show by means of large-scale quantum Monte Carlo simulations of the SU(2) Hubbard model on the honeycomb lattice, that a quantum spin-liquid emerges between the state described by massless Dirac fermions and an antiferromagnetically ordered Mott insulator. This unexpected quantum-disordered state is found to be a short-range resonating valence bond liquid, akin to the one proposed for high temperature superconductors. Inspired by the rich phase diagrams of SU(N) models we study the SU(N)-symmetric Hubbard Heisenberg quantum antiferromagnet on the honeycomb lattice to investigate the reliability of 1/N corrections to large-N results by means of numerically exact QMC simulations. We study the melting of phases
Quantum Monte Carlo algorithms for electronic structure at the petascale; the endstation project.
Energy Technology Data Exchange (ETDEWEB)
Kim, J; Ceperley, D M; Purwanto, W; Walter, E J; Krakauer, H; Zhang, S W; Kent, P.R. C; Hennig, R G; Umrigar, C; Bajdich, M; Kolorenc, J; Mitas, L
2008-10-01
Over the past two decades, continuum quantum Monte Carlo (QMC) has proved to be an invaluable tool for predicting of the properties of matter from fundamental principles. By solving the Schrodinger equation through a stochastic projection, it achieves the greatest accuracy and reliability of methods available for physical systems containing more than a few quantum particles. QMC enjoys scaling favorable to quantum chemical methods, with a computational effort which grows with the second or third power of system size. This accuracy and scalability has enabled scientific discovery across a broad spectrum of disciplines. The current methods perform very efficiently at the terascale. The quantum Monte Carlo Endstation project is a collaborative effort among researchers in the field to develop a new generation of algorithms, and their efficient implementations, which will take advantage of the upcoming petaflop architectures. Some aspects of these developments are discussed here. These tools will expand the accuracy, efficiency and range of QMC applicability and enable us to tackle challenges which are currently out of reach. The methods will be applied to several important problems including electronic and structural properties of water, transition metal oxides, nanosystems and ultracold atoms.
Kim, Jeongnim; Baczewski, Andrew D.; Beaudet, Todd D.; Benali, Anouar; Chandler Bennett, M.; Berrill, Mark A.; Blunt, Nick S.; Josué Landinez Borda, Edgar; Casula, Michele; Ceperley, David M.; Chiesa, Simone; Clark, Bryan K.; Clay, Raymond C., III; Delaney, Kris T.; Dewing, Mark; Esler, Kenneth P.; Hao, Hongxia; Heinonen, Olle; Kent, Paul R. C.; Krogel, Jaron T.; Kylänpää, Ilkka; Li, Ying Wai; Lopez, M. Graham; Luo, Ye; Malone, Fionn D.; Martin, Richard M.; Mathuriya, Amrita; McMinis, Jeremy; Melton, Cody A.; Mitas, Lubos; Morales, Miguel A.; Neuscamman, Eric; Parker, William D.; Pineda Flores, Sergio D.; Romero, Nichols A.; Rubenstein, Brenda M.; Shea, Jacqueline A. R.; Shin, Hyeondeok; Shulenburger, Luke; Tillack, Andreas F.; Townsend, Joshua P.; Tubman, Norm M.; Van Der Goetz, Brett; Vincent, Jordan E.; ChangMo Yang, D.; Yang, Yubo; Zhang, Shuai; Zhao, Luning
2018-05-01
QMCPACK is an open source quantum Monte Carlo package for ab initio electronic structure calculations. It supports calculations of metallic and insulating solids, molecules, atoms, and some model Hamiltonians. Implemented real space quantum Monte Carlo algorithms include variational, diffusion, and reptation Monte Carlo. QMCPACK uses Slater–Jastrow type trial wavefunctions in conjunction with a sophisticated optimizer capable of optimizing tens of thousands of parameters. The orbital space auxiliary-field quantum Monte Carlo method is also implemented, enabling cross validation between different highly accurate methods. The code is specifically optimized for calculations with large numbers of electrons on the latest high performance computing architectures, including multicore central processing unit and graphical processing unit systems. We detail the program’s capabilities, outline its structure, and give examples of its use in current research calculations. The package is available at http://qmcpack.org.
Solvent effects on excited-state structures: A quantum Monte Carlo and density functional study
Guareschi, R.; Floris, F.M.; Amovilli, C.; Filippi, Claudia
2014-01-01
We present the first application of quantum Monte Carlo (QMC) in its variational flavor combined with the polarizable continuum model (PCM) to perform excited-state geometry optimization in solution. Our implementation of the PCM model is based on a reaction field that includes both volume and
Kadioglu, Yelda; Santana, Juan A.; Özaydin, H. Duygu; Ersan, Fatih; Aktürk, O. Üzengi; Aktürk, Ethem; Reboredo, Fernando A.
2018-06-01
We have studied the structural stability of monolayer and bilayer arsenene (As) in the buckled (b) and washboard (w) phases with diffusion quantum Monte Carlo (DMC) and density functional theory (DFT) calculations. DMC yields cohesive energies of 2.826(2) eV/atom for monolayer b-As and 2.792(3) eV/atom for w-As. In the case of bilayer As, DMC and DFT predict that AA-stacking is the more stable form of b-As, while AB is the most stable form of w-As. The DMC layer-layer binding energies for b-As-AA and w-As-AB are 30(1) and 53(1) meV/atom, respectively. The interlayer separations were estimated with DMC at 3.521(1) Å for b-As-AA and 3.145(1) Å for w-As-AB. A comparison of DMC and DFT results shows that the van der Waals density functional method yields energetic properties of arsenene close to DMC, while the DFT + D3 method closely reproduced the geometric properties from DMC. The electronic properties of monolayer and bilayer arsenene were explored with various DFT methods. The bandgap values vary significantly with the DFT method, but the results are generally qualitatively consistent. We expect the present work to be useful for future experiments attempting to prepare multilayer arsenene and for further development of DFT methods for weakly bonded systems.
Statistical Exploration of Electronic Structure of Molecules from Quantum Monte-Carlo Simulations
Energy Technology Data Exchange (ETDEWEB)
Prabhat, Mr; Zubarev, Dmitry; Lester, Jr., William A.
2010-12-22
In this report, we present results from analysis of Quantum Monte Carlo (QMC) simulation data with the goal of determining internal structure of a 3N-dimensional phase space of an N-electron molecule. We are interested in mining the simulation data for patterns that might be indicative of the bond rearrangement as molecules change electronic states. We examined simulation output that tracks the positions of two coupled electrons in the singlet and triplet states of an H2 molecule. The electrons trace out a trajectory, which was analyzed with a number of statistical techniques. This project was intended to address the following scientific questions: (1) Do high-dimensional phase spaces characterizing electronic structure of molecules tend to cluster in any natural way? Do we see a change in clustering patterns as we explore different electronic states of the same molecule? (2) Since it is hard to understand the high-dimensional space of trajectories, can we project these trajectories to a lower dimensional subspace to gain a better understanding of patterns? (3) Do trajectories inherently lie in a lower-dimensional manifold? Can we recover that manifold? After extensive statistical analysis, we are now in a better position to respond to these questions. (1) We definitely see clustering patterns, and differences between the H2 and H2tri datasets. These are revealed by the pamk method in a fairly reliable manner and can potentially be used to distinguish bonded and non-bonded systems and get insight into the nature of bonding. (2) Projecting to a lower dimensional subspace ({approx}4-5) using PCA or Kernel PCA reveals interesting patterns in the distribution of scalar values, which can be related to the existing descriptors of electronic structure of molecules. Also, these results can be immediately used to develop robust tools for analysis of noisy data obtained during QMC simulations (3) All dimensionality reduction and estimation techniques that we tried seem to
International Nuclear Information System (INIS)
Molayem, M.; Tayebi-Rad, Gh.; Esmaeli, L.; Namiranian, A.; Fouladvand, M. E.; Neek-Amal, M.
2006-01-01
Using the diffusion quantum monte Carlo method, the ground state energy of an Hydrogen atom confined in a carbon nano tube and a C60 molecule is calculated. For Hydrogen atom confined in small diameter tubes, the ground state energy shows significant deviation from a free Hydrogen atom, while with increasing the diameter this deviation tends to zero.
Quantum Monte Carlo tunneling from quantum chemistry to quantum annealing
Mazzola, Guglielmo; Smelyanskiy, Vadim N.; Troyer, Matthias
2017-10-01
Quantum tunneling is ubiquitous across different fields, from quantum chemical reactions and magnetic materials to quantum simulators and quantum computers. While simulating the real-time quantum dynamics of tunneling is infeasible for high-dimensional systems, quantum tunneling also shows up in quantum Monte Carlo (QMC) simulations, which aim to simulate quantum statistics with resources growing only polynomially with the system size. Here we extend the recent results obtained for quantum spin models [Phys. Rev. Lett. 117, 180402 (2016), 10.1103/PhysRevLett.117.180402], and we study continuous-variable models for proton transfer reactions. We demonstrate that QMC simulations efficiently recover the scaling of ground-state tunneling rates due to the existence of an instanton path, which always connects the reactant state with the product. We discuss the implications of our results in the context of quantum chemical reactions and quantum annealing, where quantum tunneling is expected to be a valuable resource for solving combinatorial optimization problems.
Off-diagonal expansion quantum Monte Carlo.
Albash, Tameem; Wagenbreth, Gene; Hen, Itay
2017-12-01
We propose a Monte Carlo algorithm designed to simulate quantum as well as classical systems at equilibrium, bridging the algorithmic gap between quantum and classical thermal simulation algorithms. The method is based on a decomposition of the quantum partition function that can be viewed as a series expansion about its classical part. We argue that the algorithm not only provides a theoretical advancement in the field of quantum Monte Carlo simulations, but is optimally suited to tackle quantum many-body systems that exhibit a range of behaviors from "fully quantum" to "fully classical," in contrast to many existing methods. We demonstrate the advantages, sometimes by orders of magnitude, of the technique by comparing it against existing state-of-the-art schemes such as path integral quantum Monte Carlo and stochastic series expansion. We also illustrate how our method allows for the unification of quantum and classical thermal parallel tempering techniques into a single algorithm and discuss its practical significance.
From Monte Carlo to Quantum Computation
Heinrich, Stefan
2001-01-01
Quantum computing was so far mainly concerned with discrete problems. Recently, E. Novak and the author studied quantum algorithms for high dimensional integration and dealt with the question, which advantages quantum computing can bring over classical deterministic or randomized methods for this type of problem. In this paper we give a short introduction to the basic ideas of quantum computing and survey recent results on high dimensional integration. We discuss connections to the Monte Carl...
Frontiers of quantum Monte Carlo workshop: preface
International Nuclear Information System (INIS)
Gubernatis, J.E.
1985-01-01
The introductory remarks, table of contents, and list of attendees are presented from the proceedings of the conference, Frontiers of Quantum Monte Carlo, which appeared in the Journal of Statistical Physics
International Nuclear Information System (INIS)
Neumann, Martin; Zoppi, Marco
2002-01-01
We have performed extensive path integral Monte Carlo simulations of liquid and solid neon, in order to derive the kinetic energy as well as the single-particle and pair distribution functions of neon atoms in the condensed phases. From the single-particle distribution function n(r) one can derive the momentum distribution and thus obtain an independent estimate of the kinetic energy. The simulations have been carried out using mostly the semiempirical HFD-C2 pair potential by Aziz et al. [R. A. Aziz, W. J. Meath, and A. R. Allnatt, Chem. Phys. 79, 295 (1983)], but, in a few cases, we have also used the Lennard-Jones potential. The differences between the potentials, as measured by the properties investigated, are not very large, especially when compared with the actual precision of the experimental data. The simulation results have been compared with all the experimental information that is available from neutron scattering. The overall agreement with the experiments is very good
Quantum Monte Carlo approaches for correlated systems
Becca, Federico
2017-01-01
Over the past several decades, computational approaches to studying strongly-interacting systems have become increasingly varied and sophisticated. This book provides a comprehensive introduction to state-of-the-art quantum Monte Carlo techniques relevant for applications in correlated systems. Providing a clear overview of variational wave functions, and featuring a detailed presentation of stochastic samplings including Markov chains and Langevin dynamics, which are developed into a discussion of Monte Carlo methods. The variational technique is described, from foundations to a detailed description of its algorithms. Further topics discussed include optimisation techniques, real-time dynamics and projection methods, including Green's function, reptation and auxiliary-field Monte Carlo, from basic definitions to advanced algorithms for efficient codes, and the book concludes with recent developments on the continuum space. Quantum Monte Carlo Approaches for Correlated Systems provides an extensive reference ...
Quantum Monte Carlo for atoms and molecules
International Nuclear Information System (INIS)
Barnett, R.N.
1989-11-01
The diffusion quantum Monte Carlo with fixed nodes (QMC) approach has been employed in studying energy-eigenstates for 1--4 electron systems. Previous work employing the diffusion QMC technique yielded energies of high quality for H 2 , LiH, Li 2 , and H 2 O. Here, the range of calculations with this new approach has been extended to include additional first-row atoms and molecules. In addition, improvements in the previously computed fixed-node energies of LiH, Li 2 , and H 2 O have been obtained using more accurate trial functions. All computations were performed within, but are not limited to, the Born-Oppenheimer approximation. In our computations, the effects of variation of Monte Carlo parameters on the QMC solution of the Schroedinger equation were studied extensively. These parameters include the time step, renormalization time and nodal structure. These studies have been very useful in determining which choices of such parameters will yield accurate QMC energies most efficiently. Generally, very accurate energies (90--100% of the correlation energy is obtained) have been computed with single-determinant trail functions multiplied by simple correlation functions. Improvements in accuracy should be readily obtained using more complex trial functions
Monte Carlo studies of nuclei and quantum liquid drops
International Nuclear Information System (INIS)
Pandharipande, V.R.; Pieper, S.C.
1989-01-01
The progress in application of variational and Green's function Monte Carlo methods to nuclei is reviewed. The nature of single-particle orbitals in correlated quantum liquid drops is discussed, and it is suggested that the difference between quasi-particle and mean-field orbitals may be of importance in nuclear structure physics. 27 refs., 7 figs., 2 tabs
Monte Carlo studies of nuclei and quantum liquid drops
Energy Technology Data Exchange (ETDEWEB)
Pandharipande, V.R.; Pieper, S.C.
1989-01-01
The progress in application of variational and Green's function Monte Carlo methods to nuclei is reviewed. The nature of single-particle orbitals in correlated quantum liquid drops is discussed, and it is suggested that the difference between quasi-particle and mean-field orbitals may be of importance in nuclear structure physics. 27 refs., 7 figs., 2 tabs.
No-compromise reptation quantum Monte Carlo
International Nuclear Information System (INIS)
Yuen, W K; Farrar, Thomas J; Rothstein, Stuart M
2007-01-01
Since its publication, the reptation quantum Monte Carlo algorithm of Baroni and Moroni (1999 Phys. Rev. Lett. 82 4745) has been applied to several important problems in physics, but its mathematical foundations are not well understood. We show that their algorithm is not of typical Metropolis-Hastings type, and we specify conditions required for the generated Markov chain to be stationary and to converge to the intended distribution. The time-step bias may add up, and in many applications it is only the middle of a reptile that is the most important. Therefore, we propose an alternative, 'no-compromise reptation quantum Monte Carlo' to stabilize the middle of the reptile. (fast track communication)
Quantum Monte Carlo calculations of light nuclei
International Nuclear Information System (INIS)
Pandharipande, V. R.
1999-01-01
Quantum Monte Carlo methods provide an essentially exact way to calculate various properties of nuclear bound, and low energy continuum states, from realistic models of nuclear interactions and currents. After a brief description of the methods and modern models of nuclear forces, we review the results obtained for all the bound, and some continuum states of up to eight nucleons. Various other applications of the methods are reviewed along with future prospects
Quantum Monte Carlo for vibrating molecules
International Nuclear Information System (INIS)
Brown, W.R.; Lawrence Berkeley National Lab., CA
1996-08-01
Quantum Monte Carlo (QMC) has successfully computed the total electronic energies of atoms and molecules. The main goal of this work is to use correlation function quantum Monte Carlo (CFQMC) to compute the vibrational state energies of molecules given a potential energy surface (PES). In CFQMC, an ensemble of random walkers simulate the diffusion and branching processes of the imaginary-time time dependent Schroedinger equation in order to evaluate the matrix elements. The program QMCVIB was written to perform multi-state VMC and CFQMC calculations and employed for several calculations of the H 2 O and C 3 vibrational states, using 7 PES's, 3 trial wavefunction forms, two methods of non-linear basis function parameter optimization, and on both serial and parallel computers. In order to construct accurate trial wavefunctions different wavefunctions forms were required for H 2 O and C 3 . In order to construct accurate trial wavefunctions for C 3 , the non-linear parameters were optimized with respect to the sum of the energies of several low-lying vibrational states. In order to stabilize the statistical error estimates for C 3 the Monte Carlo data was collected into blocks. Accurate vibrational state energies were computed using both serial and parallel QMCVIB programs. Comparison of vibrational state energies computed from the three C 3 PES's suggested that a non-linear equilibrium geometry PES is the most accurate and that discrete potential representations may be used to conveniently determine vibrational state energies
Spectral functions from Quantum Monte Carlo
International Nuclear Information System (INIS)
Silver, R.N.
1989-01-01
In his review, D. Scalapino identified two serious limitations on the application of Quantum Monte Carlo (QMC) methods to the models of interest in High T c Superconductivity (HTS). One is the ''sign problem''. The other is the ''analytic continuation problem'', which is how to extract electron spectral functions from QMC calculations of the imaginary time Green's functions. Through-out this Symposium on HTS, the spectral functions have been the focus for the discussion of normal state properties including the applicability of band theory, Fermi liquid theory, marginal Fermi liquids, and novel non-perturbative states. 5 refs., 1 fig
Diffusion quantum Monte Carlo for molecules
International Nuclear Information System (INIS)
Lester, W.A. Jr.
1986-07-01
A quantum mechanical Monte Carlo method has been used for the treatment of molecular problems. The imaginary-time Schroedinger equation written with a shift in zero energy [E/sub T/ - V(R)] can be interpreted as a generalized diffusion equation with a position-dependent rate or branching term. Since diffusion is the continuum limit of a random walk, one may simulate the Schroedinger equation with a function psi (note, not psi 2 ) as a density of ''walks.'' The walks undergo an exponential birth and death as given by the rate term. 16 refs., 2 tabs
Recommender engine for continuous-time quantum Monte Carlo methods
Huang, Li; Yang, Yi-feng; Wang, Lei
2017-03-01
Recommender systems play an essential role in the modern business world. They recommend favorable items such as books, movies, and search queries to users based on their past preferences. Applying similar ideas and techniques to Monte Carlo simulations of physical systems boosts their efficiency without sacrificing accuracy. Exploiting the quantum to classical mapping inherent in the continuous-time quantum Monte Carlo methods, we construct a classical molecular gas model to reproduce the quantum distributions. We then utilize powerful molecular simulation techniques to propose efficient quantum Monte Carlo updates. The recommender engine approach provides a general way to speed up the quantum impurity solvers.
Understanding Quantum Tunneling through Quantum Monte Carlo Simulations.
Isakov, Sergei V; Mazzola, Guglielmo; Smelyanskiy, Vadim N; Jiang, Zhang; Boixo, Sergio; Neven, Hartmut; Troyer, Matthias
2016-10-28
The tunneling between the two ground states of an Ising ferromagnet is a typical example of many-body tunneling processes between two local minima, as they occur during quantum annealing. Performing quantum Monte Carlo (QMC) simulations we find that the QMC tunneling rate displays the same scaling with system size, as the rate of incoherent tunneling. The scaling in both cases is O(Δ^{2}), where Δ is the tunneling splitting (or equivalently the minimum spectral gap). An important consequence is that QMC simulations can be used to predict the performance of a quantum annealer for tunneling through a barrier. Furthermore, by using open instead of periodic boundary conditions in imaginary time, equivalent to a projector QMC algorithm, we obtain a quadratic speedup for QMC simulations, and achieve linear scaling in Δ. We provide a physical understanding of these results and their range of applicability based on an instanton picture.
Closed-shell variational quantum Monte Carlo simulation for the ...
African Journals Online (AJOL)
Closed-shell variational quantum Monte Carlo simulation for the electric dipole moment calculation of hydrazine molecule using casino-code. ... Nigeria Journal of Pure and Applied Physics ... The variational quantum Monte Carlo (VQMC) technique used in this work employed the restricted Hartree-Fock (RHF) scheme.
Quantum statistical Monte Carlo methods and applications to spin systems
International Nuclear Information System (INIS)
Suzuki, M.
1986-01-01
A short review is given concerning the quantum statistical Monte Carlo method based on the equivalence theorem that d-dimensional quantum systems are mapped onto (d+1)-dimensional classical systems. The convergence property of this approximate tansformation is discussed in detail. Some applications of this general appoach to quantum spin systems are reviewed. A new Monte Carlo method, ''thermo field Monte Carlo method,'' is presented, which is an extension of the projection Monte Carlo method at zero temperature to that at finite temperatures
Instantons in Quantum Annealing: Thermally Assisted Tunneling Vs Quantum Monte Carlo Simulations
Jiang, Zhang; Smelyanskiy, Vadim N.; Boixo, Sergio; Isakov, Sergei V.; Neven, Hartmut; Mazzola, Guglielmo; Troyer, Matthias
2015-01-01
Recent numerical result (arXiv:1512.02206) from Google suggested that the D-Wave quantum annealer may have an asymptotic speed-up than simulated annealing, however, the asymptotic advantage disappears when it is compared to quantum Monte Carlo (a classical algorithm despite its name). We show analytically that the asymptotic scaling of quantum tunneling is exactly the same as the escape rate in quantum Monte Carlo for a class of problems. Thus, the Google result might be explained in our framework. We also found that the transition state in quantum Monte Carlo corresponds to the instanton solution in quantum tunneling problems, which is observed in numerical simulations.
Quantum computational finance: Monte Carlo pricing of financial derivatives
Rebentrost, Patrick; Gupt, Brajesh; Bromley, Thomas R.
2018-01-01
Financial derivatives are contracts that can have a complex payoff dependent upon underlying benchmark assets. In this work, we present a quantum algorithm for the Monte Carlo pricing of financial derivatives. We show how the relevant probability distributions can be prepared in quantum superposition, the payoff functions can be implemented via quantum circuits, and the price of financial derivatives can be extracted via quantum measurements. We show how the amplitude estimation algorithm can...
Pseudopotentials for quantum-Monte-Carlo-calculations
International Nuclear Information System (INIS)
Burkatzki, Mark Thomas
2008-01-01
The author presents scalar-relativistic energy-consistent Hartree-Fock pseudopotentials for the main-group and 3d-transition-metal elements. The pseudopotentials do not exhibit a singularity at the nucleus and are therefore suitable for quantum Monte Carlo (QMC) calculations. The author demonstrates their transferability through extensive benchmark calculations of atomic excitation spectra as well as molecular properties. In particular, the author computes the vibrational frequencies and binding energies of 26 first- and second-row diatomic molecules using post Hartree-Fock methods, finding excellent agreement with the corresponding all-electron values. The author shows that the presented pseudopotentials give superior accuracy than other existing pseudopotentials constructed specifically for QMC. The localization error and the efficiency in QMC are discussed. The author also presents QMC calculations for selected atomic and diatomic 3d-transitionmetal systems. Finally, valence basis sets of different sizes (VnZ with n=D,T,Q,5 for 1st and 2nd row; with n=D,T for 3rd to 5th row; with n=D,T,Q for the 3d transition metals) optimized for the pseudopotentials are presented. (orig.)
Understanding quantum tunneling using diffusion Monte Carlo simulations
Inack, E. M.; Giudici, G.; Parolini, T.; Santoro, G.; Pilati, S.
2018-03-01
In simple ferromagnetic quantum Ising models characterized by an effective double-well energy landscape the characteristic tunneling time of path-integral Monte Carlo (PIMC) simulations has been shown to scale as the incoherent quantum-tunneling time, i.e., as 1 /Δ2 , where Δ is the tunneling gap. Since incoherent quantum tunneling is employed by quantum annealers (QAs) to solve optimization problems, this result suggests that there is no quantum advantage in using QAs with respect to quantum Monte Carlo (QMC) simulations. A counterexample is the recently introduced shamrock model (Andriyash and Amin, arXiv:1703.09277), where topological obstructions cause an exponential slowdown of the PIMC tunneling dynamics with respect to incoherent quantum tunneling, leaving open the possibility for potential quantum speedup, even for stoquastic models. In this work we investigate the tunneling time of projective QMC simulations based on the diffusion Monte Carlo (DMC) algorithm without guiding functions, showing that it scales as 1 /Δ , i.e., even more favorably than the incoherent quantum-tunneling time, both in a simple ferromagnetic system and in the more challenging shamrock model. However, a careful comparison between the DMC ground-state energies and the exact solution available for the transverse-field Ising chain indicates an exponential scaling of the computational cost required to keep a fixed relative error as the system size increases.
International Nuclear Information System (INIS)
Reboredo, F.A.; Hood, R.Q.; Kent, P.C.
2009-01-01
We develop a formalism and present an algorithm for optimization of the trial wave-function used in fixed-node diffusion quantum Monte Carlo (DMC) methods. The formalism is based on the DMC mixed estimator of the ground state probability density. We take advantage of a basic property of the walker configuration distribution generated in a DMC calculation, to (i) project-out a multi-determinant expansion of the fixed node ground state wave function and (ii) to define a cost function that relates the interacting-ground-state-fixed-node and the non-interacting trial wave functions. We show that (a) locally smoothing out the kink of the fixed-node ground-state wave function at the node generates a new trial wave function with better nodal structure and (b) we argue that the noise in the fixed-node wave function resulting from finite sampling plays a beneficial role, allowing the nodes to adjust towards the ones of the exact many-body ground state in a simulated annealing-like process. Based on these principles, we propose a method to improve both single determinant and multi-determinant expansions of the trial wave function. The method can be generalized to other wave function forms such as pfaffians. We test the method in a model system where benchmark configuration interaction calculations can be performed and most components of the Hamiltonian are evaluated analytically. Comparing the DMC calculations with the exact solutions, we find that the trial wave function is systematically improved. The overlap of the optimized trial wave function and the exact ground state converges to 100% even starting from wave functions orthogonal to the exact ground state. Similarly, the DMC total energy and density converges to the exact solutions for the model. In the optimization process we find an optimal non-interacting nodal potential of density-functional-like form whose existence was predicted in a previous publication (Phys. Rev. B 77 245110 (2008)). Tests of the method are
Extending Strong Scaling of Quantum Monte Carlo to the Exascale
Shulenburger, Luke; Baczewski, Andrew; Luo, Ye; Romero, Nichols; Kent, Paul
Quantum Monte Carlo is one of the most accurate and most computationally expensive methods for solving the electronic structure problem. In spite of its significant computational expense, its massively parallel nature is ideally suited to petascale computers which have enabled a wide range of applications to relatively large molecular and extended systems. Exascale capabilities have the potential to enable the application of QMC to significantly larger systems, capturing much of the complexity of real materials such as defects and impurities. However, both memory and computational demands will require significant changes to current algorithms to realize this possibility. This talk will detail both the causes of the problem and potential solutions. Sandia National Laboratories is a multi-mission laboratory managed and operated by Sandia Corp, a wholly owned subsidiary of Lockheed Martin Corp, for the US Department of Energys National Nuclear Security Administration under contract DE-AC04-94AL85000.
Proceedings of the conference on frontiers of Quantum Monte Carlo
International Nuclear Information System (INIS)
Gubernatis, J.E.
1986-01-01
This journal of conference proceedings includes papers on topics such as: computers and science; Quantum Monte Carlo; condensed matter physics (with papers including the statistical error of Green's Function Monte Carlo, a study of Trotter-like approximations, simulations of the Hubbard model, and stochastic simulation of fermions); chemistry (including papers on quantum simulations of aqueous systems, fourier path integral methods, and a study of electron solvation in polar solvents using path integral calculations); atomic molecular and nuclear physics; high-energy physics, and advanced computer designs
Dielectric response of periodic systems from quantum Monte Carlo calculations.
Umari, P; Willamson, A J; Galli, Giulia; Marzari, Nicola
2005-11-11
We present a novel approach that allows us to calculate the dielectric response of periodic systems in the quantum Monte Carlo formalism. We employ a many-body generalization for the electric-enthalpy functional, where the coupling with the field is expressed via the Berry-phase formulation for the macroscopic polarization. A self-consistent local Hamiltonian then determines the ground-state wave function, allowing for accurate diffusion quantum Monte Carlo calculations where the polarization's fixed point is estimated from the average on an iterative sequence, sampled via forward walking. This approach has been validated for the case of an isolated hydrogen atom and then applied to a periodic system, to calculate the dielectric susceptibility of molecular-hydrogen chains. The results found are in excellent agreement with the best estimates obtained from the extrapolation of quantum-chemistry calculations.
Simulation of quantum systems by the tomography Monte Carlo method
International Nuclear Information System (INIS)
Bogdanov, Yu I
2007-01-01
A new method of statistical simulation of quantum systems is presented which is based on the generation of data by the Monte Carlo method and their purposeful tomography with the energy minimisation. The numerical solution of the problem is based on the optimisation of the target functional providing a compromise between the maximisation of the statistical likelihood function and the energy minimisation. The method does not involve complicated and ill-posed multidimensional computational procedures and can be used to calculate the wave functions and energies of the ground and excited stationary sates of complex quantum systems. The applications of the method are illustrated. (fifth seminar in memory of d.n. klyshko)
Continuum variational and diffusion quantum Monte Carlo calculations
International Nuclear Information System (INIS)
Needs, R J; Towler, M D; Drummond, N D; Lopez RIos, P
2010-01-01
This topical review describes the methodology of continuum variational and diffusion quantum Monte Carlo calculations. These stochastic methods are based on many-body wavefunctions and are capable of achieving very high accuracy. The algorithms are intrinsically parallel and well suited to implementation on petascale computers, and the computational cost scales as a polynomial in the number of particles. A guide to the systems and topics which have been investigated using these methods is given. The bulk of the article is devoted to an overview of the basic quantum Monte Carlo methods, the forms and optimization of wavefunctions, performing calculations under periodic boundary conditions, using pseudopotentials, excited-state calculations, sources of calculational inaccuracy, and calculating energy differences and forces. (topical review)
Quantum Monte Carlo Simulation of Frustrated Kondo Lattice Models
Sato, Toshihiro; Assaad, Fakher F.; Grover, Tarun
2018-03-01
The absence of the negative sign problem in quantum Monte Carlo simulations of spin and fermion systems has different origins. World-line based algorithms for spins require positivity of matrix elements whereas auxiliary field approaches for fermions depend on symmetries such as particle-hole symmetry. For negative-sign-free spin and fermionic systems, we show that one can formulate a negative-sign-free auxiliary field quantum Monte Carlo algorithm that allows Kondo coupling of fermions with the spins. Using this general approach, we study a half-filled Kondo lattice model on the honeycomb lattice with geometric frustration. In addition to the conventional Kondo insulator and antiferromagnetically ordered phases, we find a partial Kondo screened state where spins are selectively screened so as to alleviate frustration, and the lattice rotation symmetry is broken nematically.
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 Monte Carlo simulations for high-Tc superconductors
International Nuclear Information System (INIS)
Muramatsu, A.; Dopf, G.; Wagner, J.; Dieterich, P.; Hanke, W.
1992-01-01
Quantum Monte Carlo simulations for a multi-band model of high-Tc superconductors are reviewed with special emphasis on the comparison of different observabels with experiments. It is shown that a give parameter set of the three-band Hubbard model leads to a consistent description of normal-state propteries as well as pairing correlation function for the copper-oxide superconductors as a function of doping and temperature. (orig.)
Continuous-time quantum Monte Carlo impurity solvers
Gull, Emanuel; Werner, Philipp; Fuchs, Sebastian; Surer, Brigitte; Pruschke, Thomas; Troyer, Matthias
2011-04-01
Continuous-time quantum Monte Carlo impurity solvers are algorithms that sample the partition function of an impurity model using diagrammatic Monte Carlo techniques. The present paper describes codes that implement the interaction expansion algorithm originally developed by Rubtsov, Savkin, and Lichtenstein, as well as the hybridization expansion method developed by Werner, Millis, Troyer, et al. These impurity solvers are part of the ALPS-DMFT application package and are accompanied by an implementation of dynamical mean-field self-consistency equations for (single orbital single site) dynamical mean-field problems with arbitrary densities of states. Program summaryProgram title: dmft Catalogue identifier: AEIL_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEIL_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: ALPS LIBRARY LICENSE version 1.1 No. of lines in distributed program, including test data, etc.: 899 806 No. of bytes in distributed program, including test data, etc.: 32 153 916 Distribution format: tar.gz Programming language: C++ Operating system: The ALPS libraries have been tested on the following platforms and compilers: Linux with GNU Compiler Collection (g++ version 3.1 and higher), and Intel C++ Compiler (icc version 7.0 and higher) MacOS X with GNU Compiler (g++ Apple-version 3.1, 3.3 and 4.0) IBM AIX with Visual Age C++ (xlC version 6.0) and GNU (g++ version 3.1 and higher) compilers Compaq Tru64 UNIX with Compq C++ Compiler (cxx) SGI IRIX with MIPSpro C++ Compiler (CC) HP-UX with HP C++ Compiler (aCC) Windows with Cygwin or coLinux platforms and GNU Compiler Collection (g++ version 3.1 and higher) RAM: 10 MB-1 GB Classification: 7.3 External routines: ALPS [1], BLAS/LAPACK, HDF5 Nature of problem: (See [2].) Quantum impurity models describe an atom or molecule embedded in a host material with which it can exchange electrons. They are basic to nanoscience as
Monte Carlo determination of heteroepitaxial misfit structures
DEFF Research Database (Denmark)
Baker, J.; Lindgård, Per-Anker
1996-01-01
We use Monte Carlo simulations to determine the structure of KBr overlayers on a NaCl(001) substrate, a system with large (17%) heteroepitaxial misfit. The equilibrium relaxation structure is determined for films of 2-6 ML, for which extensive helium-atom scattering data exist for comparison...
A Pipelined and Parallel Architecture for Quantum Monte Carlo Simulations on FPGAs
Directory of Open Access Journals (Sweden)
Akila Gothandaraman
2010-01-01
Full Text Available Recent advances in Field-Programmable Gate Array (FPGA technology make reconfigurable computing using FPGAs an attractive platform for accelerating scientific applications. We develop a deeply pipelined and parallel architecture for Quantum Monte Carlo simulations using FPGAs. Quantum Monte Carlo simulations enable us to obtain the structural and energetic properties of atomic clusters. We experiment with different pipeline structures for each component of the design and develop a deeply pipelined architecture that provides the best performance in terms of achievable clock rate, while at the same time has a modest use of the FPGA resources. We discuss the details of the pipelined and generic architecture that is used to obtain the potential energy and wave function of a cluster of atoms.
Monte Carlo study of quantum number retention in hadron jets
International Nuclear Information System (INIS)
Hayward, S.K.; Weiss, N.
1992-01-01
We present a Monte Carlo study in which we used weighted quantum numbers of hadron jets in an attempt to identify the parent parton of these jets. Two-jet events produced by e + e- annihilation were studied using the Lund Monte Carlo program. It was found that the sign of the charge of the leading parton could be determined in a majority of events and that the quark jet could be distinguished from the antiquark jet in a majority of events containing baryons. A careful selection of a subset of the events by making cuts on the value of these weighted quantum numbers increased significantly the accuracy with which both the charge and the baryon number of the leading parton could be determined. Some success was also made in differentiating light-quark from heavy-quark events and in determining the leading quark flavor in the light-quark events. Unfortunately quantum number retention does not differentiate gluon jets from quark jets. The consequences of this for three-jet events and for jet identification in other reactions is discussed
Open-Source Development Experiences in Scientific Software: The HANDE Quantum Monte Carlo Project
Directory of Open Access Journals (Sweden)
J. S. Spencer
2015-11-01
Full Text Available The HANDE quantum Monte Carlo project offers accessible stochastic algorithms for general use for scientists in the field of quantum chemistry. HANDE is an ambitious and general high-performance code developed by a geographically-dispersed team with a variety of backgrounds in computational science. In the course of preparing a public, open-source release, we have taken this opportunity to step back and look at what we have done and what we hope to do in the future. We pay particular attention to development processes, the approach taken to train students joining the project, and how a flat hierarchical structure aids communication.
Engineering local optimality in quantum Monte Carlo algorithms
Pollet, Lode; Van Houcke, Kris; Rombouts, Stefan M. A.
2007-08-01
Quantum Monte Carlo algorithms based on a world-line representation such as the worm algorithm and the directed loop algorithm are among the most powerful numerical techniques for the simulation of non-frustrated spin models and of bosonic models. Both algorithms work in the grand-canonical ensemble and can have a winding number larger than zero. However, they retain a lot of intrinsic degrees of freedom which can be used to optimize the algorithm. We let us guide by the rigorous statements on the globally optimal form of Markov chain Monte Carlo simulations in order to devise a locally optimal formulation of the worm algorithm while incorporating ideas from the directed loop algorithm. We provide numerical examples for the soft-core Bose-Hubbard model and various spin- S models.
Quantum Monte Carlo: Faster, More Reliable, And More Accurate
Anderson, Amos Gerald
2010-06-01
The Schrodinger Equation has been available for about 83 years, but today, we still strain to apply it accurately to molecules of interest. The difficulty is not theoretical in nature, but practical, since we're held back by lack of sufficient computing power. Consequently, effort is applied to find acceptable approximations to facilitate real time solutions. In the meantime, computer technology has begun rapidly advancing and changing the way we think about efficient algorithms. For those who can reorganize their formulas to take advantage of these changes and thereby lift some approximations, incredible new opportunities await. Over the last decade, we've seen the emergence of a new kind of computer processor, the graphics card. Designed to accelerate computer games by optimizing quantity instead of quality in processor, they have become of sufficient quality to be useful to some scientists. In this thesis, we explore the first known use of a graphics card to computational chemistry by rewriting our Quantum Monte Carlo software into the requisite "data parallel" formalism. We find that notwithstanding precision considerations, we are able to speed up our software by about a factor of 6. The success of a Quantum Monte Carlo calculation depends on more than just processing power. It also requires the scientist to carefully design the trial wavefunction used to guide simulated electrons. We have studied the use of Generalized Valence Bond wavefunctions to simply, and yet effectively, captured the essential static correlation in atoms and molecules. Furthermore, we have developed significantly improved two particle correlation functions, designed with both flexibility and simplicity considerations, representing an effective and reliable way to add the necessary dynamic correlation. Lastly, we present our method for stabilizing the statistical nature of the calculation, by manipulating configuration weights, thus facilitating efficient and robust calculations. Our
Graphics Processing Unit Accelerated Hirsch-Fye Quantum Monte Carlo
Moore, Conrad; Abu Asal, Sameer; Rajagoplan, Kaushik; Poliakoff, David; Caprino, Joseph; Tomko, Karen; Thakur, Bhupender; Yang, Shuxiang; Moreno, Juana; Jarrell, Mark
2012-02-01
In Dynamical Mean Field Theory and its cluster extensions, such as the Dynamic Cluster Algorithm, the bottleneck of the algorithm is solving the self-consistency equations with an impurity solver. Hirsch-Fye Quantum Monte Carlo is one of the most commonly used impurity and cluster solvers. This work implements optimizations of the algorithm, such as enabling large data re-use, suitable for the Graphics Processing Unit (GPU) architecture. The GPU's sheer number of concurrent parallel computations and large bandwidth to many shared memories takes advantage of the inherent parallelism in the Green function update and measurement routines, and can substantially improve the efficiency of the Hirsch-Fye impurity solver.
Low-pressure phase diagram of crystalline benzene from quantum Monte Carlo
Energy Technology Data Exchange (ETDEWEB)
Azadi, Sam, E-mail: s.azadi@ucl.ac.uk [Departments of Physics and Astronomy, University College London, Thomas Young Center, London Centre for Nanotechnology, London WC1E 6BT (United Kingdom); Cohen, R. E. [Extreme Materials Initiative, Geophysical Laboratory, Carnegie Institution for Science, Washington, DC 20015 (United States); Department of Earth- and Environmental Sciences, Ludwig Maximilians Universität, Munich 80333 (Germany); Department of Physics and Astronomy, University College London, London WC1E 6BT (United Kingdom)
2016-08-14
We studied the low-pressure (0–10 GPa) phase diagram of crystalline benzene using quantum Monte Carlo and density functional theory (DFT) methods. We performed diffusion quantum Monte Carlo (DMC) calculations to obtain accurate static phase diagrams as benchmarks for modern van der Waals density functionals. Using density functional perturbation theory, we computed the phonon contributions to the free energies. Our DFT enthalpy-pressure phase diagrams indicate that the Pbca and P2{sub 1}/c structures are the most stable phases within the studied pressure range. The DMC Gibbs free-energy calculations predict that the room temperature Pbca to P2{sub 1}/c phase transition occurs at 2.1(1) GPa. This prediction is consistent with available experimental results at room temperature. Our DMC calculations give 50.6 ± 0.5 kJ/mol for crystalline benzene lattice energy.
Quantum Monte Carlo diagonalization method as a variational calculation
International Nuclear Information System (INIS)
Mizusaki, Takahiro; Otsuka, Takaharu; Honma, Michio.
1997-01-01
A stochastic method for performing large-scale shell model calculations is presented, which utilizes the auxiliary field Monte Carlo technique and diagonalization method. This method overcomes the limitation of the conventional shell model diagonalization and can extremely widen the feasibility of shell model calculations with realistic interactions for spectroscopic study of nuclear structure. (author)
Performance of quantum Monte Carlo for calculating molecular bond lengths
Energy Technology Data Exchange (ETDEWEB)
Cleland, Deidre M., E-mail: deidre.cleland@csiro.au; Per, Manolo C., E-mail: manolo.per@csiro.au [CSIRO Virtual Nanoscience Laboratory, 343 Royal Parade, Parkville, Victoria 3052 (Australia)
2016-03-28
This work investigates the accuracy of real-space quantum Monte Carlo (QMC) methods for calculating molecular geometries. We present the equilibrium bond lengths of a test set of 30 diatomic molecules calculated using variational Monte Carlo (VMC) and diffusion Monte Carlo (DMC) methods. The effect of different trial wavefunctions is investigated using single determinants constructed from Hartree-Fock (HF) and Density Functional Theory (DFT) orbitals with LDA, PBE, and B3LYP functionals, as well as small multi-configurational self-consistent field (MCSCF) multi-determinant expansions. When compared to experimental geometries, all DMC methods exhibit smaller mean-absolute deviations (MADs) than those given by HF, DFT, and MCSCF. The most accurate MAD of 3 ± 2 × 10{sup −3} Å is achieved using DMC with a small multi-determinant expansion. However, the more computationally efficient multi-determinant VMC method has a similar MAD of only 4.0 ± 0.9 × 10{sup −3} Å, suggesting that QMC forces calculated from the relatively simple VMC algorithm may often be sufficient for accurate molecular geometries.
Analytic continuation of quantum Monte Carlo data. Stochastic sampling method
Energy Technology Data Exchange (ETDEWEB)
Ghanem, Khaldoon; Koch, Erik [Institute for Advanced Simulation, Forschungszentrum Juelich, 52425 Juelich (Germany)
2016-07-01
We apply Bayesian inference to the analytic continuation of quantum Monte Carlo (QMC) data from the imaginary axis to the real axis. Demanding a proper functional Bayesian formulation of any analytic continuation method leads naturally to the stochastic sampling method (StochS) as the Bayesian method with the simplest prior, while it excludes the maximum entropy method and Tikhonov regularization. We present a new efficient algorithm for performing StochS that reduces computational times by orders of magnitude in comparison to earlier StochS methods. We apply the new algorithm to a wide variety of typical test cases: spectral functions and susceptibilities from DMFT and lattice QMC calculations. Results show that StochS performs well and is able to resolve sharp features in the spectrum.
Neutron monitor generated data distributions in quantum variational Monte Carlo
Kussainov, A. S.; Pya, N.
2016-08-01
We have assessed the potential applications of the neutron monitor hardware as random number generator for normal and uniform distributions. The data tables from the acquisition channels with no extreme changes in the signal level were chosen as the retrospective model. The stochastic component was extracted by fitting the raw data with splines and then subtracting the fit. Scaling the extracted data to zero mean and variance of one is sufficient to obtain a stable standard normal random variate. Distributions under consideration pass all available normality tests. Inverse transform sampling is suggested to use as a source of the uniform random numbers. Variational Monte Carlo method for quantum harmonic oscillator was used to test the quality of our random numbers. If the data delivery rate is of importance and the conventional one minute resolution neutron count is insufficient, we could always settle for an efficient seed generator to feed into the faster algorithmic random number generator or create a buffer.
Monte Carlo simulations of quantum systems on massively parallel supercomputers
International Nuclear Information System (INIS)
Ding, H.Q.
1993-01-01
A large class of quantum physics applications uses operator representations that are discrete integers by nature. This class includes magnetic properties of solids, interacting bosons modeling superfluids and Cooper pairs in superconductors, and Hubbard models for strongly correlated electrons systems. This kind of application typically uses integer data representations and the resulting algorithms are dominated entirely by integer operations. The authors implemented an efficient algorithm for one such application on the Intel Touchstone Delta and iPSC/860. The algorithm uses a multispin coding technique which allows significant data compactification and efficient vectorization of Monte Carlo updates. The algorithm regularly switches between two data decompositions, corresponding naturally to different Monte Carlo updating processes and observable measurements such that only nearest-neighbor communications are needed within a given decomposition. On 128 nodes of Intel Delta, this algorithm updates 183 million spins per second (compared to 21 million on CM-2 and 6.2 million on a Cray Y-MP). A systematic performance analysis shows a better than 90% efficiency in the parallel implementation
Monte Carlo study of one hole in a quantum antiferromagnet
International Nuclear Information System (INIS)
Sorella, S.
1992-01-01
Using the standard Quantum Monte Carlo technique for the Hubbard model, I present here a numerical investigation of the hole propagation in a Quantum Antiferromagnet. The calculation is very well stabilized, using selected sized systems and special use of the trial wavefunction that satisfy the close shell condition in presence of an arbitrarily weak Zeeman magnetic field, vanishing in the thermodynamic limit. In this paper the author investigates the question of vanishing or nonvanishing quasiparticle weight, in order to clarify whether the Mott insulator should behave just as conventional insulator with an upper and lower Hubbard band. By comparing the present finite size scaling with several techniques predicting a finite quasiparticle weight the data seem more consistent with a vanishing quasiparticle weight, i.e., as recently suggested by P.W. Anderson the Hubbard-Mott insulator should be characterized by non-trivial excitations which cannot be interpreted in a simple quasi-particle picture. However it cannot be excluded, based only on numerical grounds, that a very small but non vanishing quasiparticle weight should survive in the thermodynamic limit
Quantum Monte Carlo Studies of Bulk and Few- or Single-Layer Black Phosphorus
Shulenburger, Luke; Baczewski, Andrew; Zhu, Zhen; Guan, Jie; Tomanek, David
2015-03-01
The electronic and optical properties of phosphorus depend strongly on the structural properties of the material. Given the limited experimental information on the structure of phosphorene, it is natural to turn to electronic structure calculations to provide this information. Unfortunately, given phosphorus' propensity to form layered structures bound by van der Waals interactions, standard density functional theory methods provide results of uncertain accuracy. Recently, it has been demonstrated that Quantum Monte Carlo (QMC) methods achieve high accuracy when applied to solids in which van der Waals forces play a significant role. In this talk, we will present QMC results from our recent calculations on black phosphorus, focusing on the structural and energetic properties of monolayers, bilayers and bulk structures. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. DOE's National Nuclear Security Administration under Contract DE-AC04-94AL85000.
Quantum Monte Carlo calculations with chiral effective field theory interactions
Energy Technology Data Exchange (ETDEWEB)
Tews, Ingo
2015-10-12
The neutron-matter equation of state connects several physical systems over a wide density range, from cold atomic gases in the unitary limit at low densities, to neutron-rich nuclei at intermediate densities, up to neutron stars which reach supranuclear densities in their core. An accurate description of the neutron-matter equation of state is therefore crucial to describe these systems. To calculate the neutron-matter equation of state reliably, precise many-body methods in combination with a systematic theory for nuclear forces are needed. Chiral effective field theory (EFT) is such a theory. It provides a systematic framework for the description of low-energy hadronic interactions and enables calculations with controlled theoretical uncertainties. Chiral EFT makes use of a momentum-space expansion of nuclear forces based on the symmetries of Quantum Chromodynamics, which is the fundamental theory of strong interactions. In chiral EFT, the description of nuclear forces can be systematically improved by going to higher orders in the chiral expansion. On the other hand, continuum Quantum Monte Carlo (QMC) methods are among the most precise many-body methods available to study strongly interacting systems at finite densities. They treat the Schroedinger equation as a diffusion equation in imaginary time and project out the ground-state wave function of the system starting from a trial wave function by propagating the system in imaginary time. To perform this propagation, continuum QMC methods require as input local interactions. However, chiral EFT, which is naturally formulated in momentum space, contains several sources of nonlocality. In this Thesis, we show how to construct local chiral two-nucleon (NN) and three-nucleon (3N) interactions and discuss results of first QMC calculations for pure neutron systems. We have performed systematic auxiliary-field diffusion Monte Carlo (AFDMC) calculations for neutron matter using local chiral NN interactions. By
Quantum Monte Carlo Calculations Applied to Magnetic Molecules
International Nuclear Information System (INIS)
Larry Engelhardt
2006-01-01
We have calculated the equilibrium thermodynamic properties of Heisenberg spin systems using a quantum Monte Carlo (QMC) method. We have used some of these systems as models to describe recently synthesized magnetic molecules, and-upon comparing the results of these calculations with experimental data-have obtained accurate estimates for the basic parameters of these models. We have also performed calculations for other systems that are of more general interest, being relevant both for existing experimental data and for future experiments. Utilizing the concept of importance sampling, these calculations can be carried out in an arbitrarily large quantum Hilbert space, while still avoiding any approximations that would introduce systematic errors. The only errors are statistical in nature, and as such, their magnitudes are accurately estimated during the course of a simulation. Frustrated spin systems present a major challenge to the QMC method, nevertheless, in many instances progress can be made. In this chapter, the field of magnetic molecules is introduced, paying particular attention to the characteristics that distinguish magnetic molecules from other systems that are studied in condensed matter physics. We briefly outline the typical path by which we learn about magnetic molecules, which requires a close relationship between experiments and theoretical calculations. The typical experiments are introduced here, while the theoretical methods are discussed in the next chapter. Each of these theoretical methods has a considerable limitation, also described in Chapter 2, which together serve to motivate the present work. As is shown throughout the later chapters, the present QMC method is often able to provide useful information where other methods fail. In Chapter 3, the use of Monte Carlo methods in statistical physics is reviewed, building up the fundamental ideas that are necessary in order to understand the method that has been used in this work. With these
Quantum Monte Carlo Calculations Applied to Magnetic Molecules
Energy Technology Data Exchange (ETDEWEB)
Engelhardt, Larry [Iowa State Univ., Ames, IA (United States)
2006-01-01
We have calculated the equilibrium thermodynamic properties of Heisenberg spin systems using a quantum Monte Carlo (QMC) method. We have used some of these systems as models to describe recently synthesized magnetic molecules, and-upon comparing the results of these calculations with experimental data-have obtained accurate estimates for the basic parameters of these models. We have also performed calculations for other systems that are of more general interest, being relevant both for existing experimental data and for future experiments. Utilizing the concept of importance sampling, these calculations can be carried out in an arbitrarily large quantum Hilbert space, while still avoiding any approximations that would introduce systematic errors. The only errors are statistical in nature, and as such, their magnitudes are accurately estimated during the course of a simulation. Frustrated spin systems present a major challenge to the QMC method, nevertheless, in many instances progress can be made. In this chapter, the field of magnetic molecules is introduced, paying particular attention to the characteristics that distinguish magnetic molecules from other systems that are studied in condensed matter physics. We briefly outline the typical path by which we learn about magnetic molecules, which requires a close relationship between experiments and theoretical calculations. The typical experiments are introduced here, while the theoretical methods are discussed in the next chapter. Each of these theoretical methods has a considerable limitation, also described in Chapter 2, which together serve to motivate the present work. As is shown throughout the later chapters, the present QMC method is often able to provide useful information where other methods fail. In Chapter 3, the use of Monte Carlo methods in statistical physics is reviewed, building up the fundamental ideas that are necessary in order to understand the method that has been used in this work. With these
Low field Monte-Carlo calculations in heterojunctions and quantum wells
Hall, van P.J.; Rooij, de R.; Wolter, J.H.
1990-01-01
We present results of low-field Monte-Carlo calculations and compare them with experimental results. The negative absolute mobility of minority electrons in p-type quantum wells, as found in recent experiments, is described quite well.
Cohesion energetics of carbon allotropes: Quantum Monte Carlo study
Energy Technology Data Exchange (ETDEWEB)
Shin, Hyeondeok; Kang, Sinabro; Koo, Jahyun; Lee, Hoonkyung; Kwon, Yongkyung, E-mail: ykwon@konkuk.ac.kr [Division of Quantum Phases and Devices, School of Physics, Konkuk University, Seoul 143-701 (Korea, Republic of); Kim, Jeongnim, E-mail: jnkim@ornl.gov [Materials Science and Technology Division and Computer Science and Mathematics Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831 (United States)
2014-03-21
We have performed quantum Monte Carlo calculations to study the cohesion energetics of carbon allotropes, including sp{sup 3}-bonded diamond, sp{sup 2}-bonded graphene, sp–sp{sup 2} hybridized graphynes, and sp-bonded carbyne. The computed cohesive energies of diamond and graphene are found to be in excellent agreement with the corresponding values determined experimentally for diamond and graphite, respectively, when the zero-point energies, along with the interlayer binding in the case of graphite, are included. We have also found that the cohesive energy of graphyne decreases systematically as the ratio of sp-bonded carbon atoms increases. The cohesive energy of γ-graphyne, the most energetically stable graphyne, turns out to be 6.766(6) eV/atom, which is smaller than that of graphene by 0.698(12) eV/atom. Experimental difficulty in synthesizing graphynes could be explained by their significantly smaller cohesive energies. Finally, we conclude that the cohesive energy of a newly proposed graphyne can be accurately estimated with the carbon–carbon bond energies determined from the cohesive energies of graphene and three different graphynes considered here.
Cohesion Energetics of Carbon Allotropes: Quantum Monte Carlo Study
Energy Technology Data Exchange (ETDEWEB)
Shin, Hyeondeok [Konkuk University, South Korea; Kang, Sinabro [Konkuk University, South Korea; Koo, Jahyun [Konkuk University, South Korea; Lee, Hoonkyung [Konkuk University, South Korea; Kim, Jeongnim [ORNL; Kwon, Yongkyung [Konkuk University, South Korea
2014-01-01
We have performed quantum Monte Carlo calculations to study the cohesion energetics of carbon allotropes, including sp3-bonded diamond, sp2-bonded graphene, sp-sp2 hybridized graphynes, and sp-bonded carbyne. The comput- ed cohesive energies of diamond and graphene are found to be in excellent agreement with the corresponding values de- termined experimentally for diamond and graphite, respectively, when the zero-point energies, along with the interlayer binding in the case of graphite, are included. We have also found that the cohesive energy of graphyne decreases system- atically as the ratio of sp-bonded carbon atoms increases. The cohesive energy of -graphyne, the most energetically- stable graphyne, turns out to be 6.766(6) eV/atom, which is smaller than that of graphene by 0.698(12) eV/atom. Experi- mental difficulty in synthesizing graphynes could be explained by their significantly smaller cohesive energies. Finally we conclude that the cohesive energy of a newly-proposed two-dimensional carbon network can be accurately estimated with the carbon-carbon bond energies determined from the cohesive energies of graphene and three different graphynes.
Quantum Monte Carlo studies of superfluid Fermi gases
International Nuclear Information System (INIS)
Chang, S.Y.; Pandharipande, V.R.; Carlson, J.; Schmidt, K.E.
2004-01-01
We report results of quantum Monte Carlo calculations of the ground state of dilute Fermi gases with attractive short-range two-body interactions. The strength of the interaction is varied to study different pairing regimes which are characterized by the product of the s-wave scattering length and the Fermi wave vector, ak F . We report results for the ground-state energy, the pairing gap Δ, and the quasiparticle spectrum. In the weak-coupling regime, 1/ak F FG . When a>0, the interaction is strong enough to form bound molecules with energy E mol . For 1/ak F > or approx. 0.5, we find that weakly interacting composite bosons are formed in the superfluid gas with Δ and gas energy per particle approaching E mol /2. In this region, we seem to have Bose-Einstein condensation (BEC) of molecules. The behavior of the energy and the gap in the BCS-to-BEC transition region, -0.5 F <0.5, is discussed
Energy Technology Data Exchange (ETDEWEB)
Burkatzki, Mark Thomas
2008-07-01
The author presents scalar-relativistic energy-consistent Hartree-Fock pseudopotentials for the main-group and 3d-transition-metal elements. The pseudopotentials do not exhibit a singularity at the nucleus and are therefore suitable for quantum Monte Carlo (QMC) calculations. The author demonstrates their transferability through extensive benchmark calculations of atomic excitation spectra as well as molecular properties. In particular, the author computes the vibrational frequencies and binding energies of 26 first- and second-row diatomic molecules using post Hartree-Fock methods, finding excellent agreement with the corresponding all-electron values. The author shows that the presented pseudopotentials give superior accuracy than other existing pseudopotentials constructed specifically for QMC. The localization error and the efficiency in QMC are discussed. The author also presents QMC calculations for selected atomic and diatomic 3d-transitionmetal systems. Finally, valence basis sets of different sizes (VnZ with n=D,T,Q,5 for 1st and 2nd row; with n=D,T for 3rd to 5th row; with n=D,T,Q for the 3d transition metals) optimized for the pseudopotentials are presented. (orig.)
Quantum dynamics at finite temperature: Time-dependent quantum Monte Carlo study
Energy Technology Data Exchange (ETDEWEB)
Christov, Ivan P., E-mail: ivan.christov@phys.uni-sofia.bg
2016-08-15
In this work we investigate the ground state and the dissipative quantum dynamics of interacting charged particles in an external potential at finite temperature. The recently devised time-dependent quantum Monte Carlo (TDQMC) method allows a self-consistent treatment of the system of particles together with bath oscillators first for imaginary-time propagation of Schrödinger type of equations where both the system and the bath converge to their finite temperature ground state, and next for real time calculation where the dissipative dynamics is demonstrated. In that context the application of TDQMC appears as promising alternative to the path-integral related techniques where the real time propagation can be a challenge.
Quantum Monte Carlo formulation of volume polarization in dielectric continuum theory
Amovilli, Claudio; Filippi, Claudia; Floris, Franca Maria
2008-01-01
We present a novel formulation based on quantum Monte Carlo techniques for the treatment of volume polarization due to quantum mechanical penetration of the solute charge density in the solvent domain. The method allows to accurately solve Poisson’s equation of the solvation model coupled with the
Energy Technology Data Exchange (ETDEWEB)
Zhuang Guilin, E-mail: glzhuang@zjut.edu.cn [Institute of Industrial Catalysis, College of Chemical Engineering and Materials Science, Zhejiang University of Technology, Hangzhou 310032 (China); Chen Wulin [Institute of Industrial Catalysis, College of Chemical Engineering and Materials Science, Zhejiang University of Technology, Hangzhou 310032 (China); Zheng Jun [Center of Modern Experimental Technology, Anhui University, Hefei 230039 (China); Yu Huiyou [Institute of Industrial Catalysis, College of Chemical Engineering and Materials Science, Zhejiang University of Technology, Hangzhou 310032 (China); Wang Jianguo, E-mail: jgw@zjut.edu.cn [Institute of Industrial Catalysis, College of Chemical Engineering and Materials Science, Zhejiang University of Technology, Hangzhou 310032 (China)
2012-08-15
A series of lanthanide coordination polymers have been obtained through the hydrothermal reaction of N-(sulfoethyl) iminodiacetic acid (H{sub 3}SIDA) and Ln(NO{sub 3}){sub 3} (Ln=La, 1; Pr, 2; Nd, 3; Gd, 4). Crystal structure analysis exhibits that lanthanide ions affect the coordination number, bond length and dimension of compounds 1-4, which reveal that their structure diversity can be attributed to the effect of lanthanide contraction. Furthermore, the combination of magnetic measure with quantum Monte Carlo(QMC) studies exhibits that the coupling parameters between two adjacent Gd{sup 3+} ions for anti-anti and syn-anti carboxylate bridges are -1.0 Multiplication-Sign 10{sup -3} and -5.0 Multiplication-Sign 10{sup -3} cm{sup -1}, respectively, which reveals weak antiferromagnetic interaction in 4. - Graphical abstract: Four lanthanide coordination polymers with N-(sulfoethyl) iminodiacetic acid were obtained under hydrothermal condition and reveal the weak antiferromagnetic coupling between two Gd{sup 3+} ions by Quantum Monte Carlo studies. Highlights: Black-Right-Pointing-Pointer Four lanthanide coordination polymers of H{sub 3}SIDA ligand were obtained. Black-Right-Pointing-Pointer Lanthanide ions play an important role in their structural diversity. Black-Right-Pointing-Pointer Magnetic measure exhibits that compound 4 features antiferromagnetic property. Black-Right-Pointing-Pointer Quantum Monte Carlo studies reveal the coupling parameters of two Gd{sup 3+} ions.
Puzzle of magnetic moments of Ni clusters revisited using quantum Monte Carlo method.
Lee, Hung-Wen; Chang, Chun-Ming; Hsing, Cheng-Rong
2017-02-28
The puzzle of the magnetic moments of small nickel clusters arises from the discrepancy between values predicted using density functional theory (DFT) and experimental measurements. Traditional DFT approaches underestimate the magnetic moments of nickel clusters. Two fundamental problems are associated with this puzzle, namely, calculating the exchange-correlation interaction accurately and determining the global minimum structures of the clusters. Theoretically, the two problems can be solved using quantum Monte Carlo (QMC) calculations and the ab initio random structure searching (AIRSS) method correspondingly. Therefore, we combined the fixed-moment AIRSS and QMC methods to investigate the magnetic properties of Ni n (n = 5-9) clusters. The spin moments of the diffusion Monte Carlo (DMC) ground states are higher than those of the Perdew-Burke-Ernzerhof ground states and, in the case of Ni 8-9 , two new ground-state structures have been discovered using the DMC calculations. The predicted results are closer to the experimental findings, unlike the results predicted in previous standard DFT studies.
Pairing in Cold Atoms and other Applications for Quantum Monte Carlo methods
International Nuclear Information System (INIS)
Bajdich, Michal; Kolorenc, Jindrich; Mitas, Lubos; Reynolds, P.J.
2010-01-01
We discuss the importance of the fermion nodes for the quantum Monte Carlo (QMC) methods and find two cases of the exact nodes. We describe the structure of the generalized pairing wave functions in Pfaffian antisymmetric form and demonstrate their equivalency with certain class of configuration interaction wave functions. We present the QMC calculations of a model fermion system at unitary limit. We find the system to have the energy of E = 0.425Efree and the condensate fraction of = 0.48. Further we also perform the QMC calculations of the potential energy surface and the electric dipole moment along that surface of the LiSr molecule. We estimate the vibrationally averaged dipole moment to be D =0 = 0.4(2).
Linear-scaling evaluation of the local energy in quantum Monte Carlo
International Nuclear Information System (INIS)
Austin, Brian; Aspuru-Guzik, Alan; Salomon-Ferrer, Romelia; Lester, William A. Jr.
2006-01-01
For atomic and molecular quantum Monte Carlo calculations, most of the computational effort is spent in the evaluation of the local energy. We describe a scheme for reducing the computational cost of the evaluation of the Slater determinants and correlation function for the correlated molecular orbital (CMO) ansatz. A sparse representation of the Slater determinants makes possible efficient evaluation of molecular orbitals. A modification to the scaled distance function facilitates a linear scaling implementation of the Schmidt-Moskowitz-Boys-Handy (SMBH) correlation function that preserves the efficient matrix multiplication structure of the SMBH function. For the evaluation of the local energy, these two methods lead to asymptotic linear scaling with respect to the molecule size
Kinetic Monte Carlo simulations of three-dimensional self-assembled quantum dot islands
International Nuclear Information System (INIS)
Song Xin; Feng Hao; Liu Yu-Min; Yu Zhong-Yuan; Yin Hao-Zhi
2014-01-01
By three-dimensional kinetic Monte Carlo simulations, the effects of the temperature, the flux rate, the total coverage and the interruption time on the distribution and the number of self-assembled InAs/GaAs (001) quantum dot (QD) islands are studied, which shows that a higher temperature, a lower flux rate and a longer growth time correspond to a better island distribution. The relations between the number of islands and the temperature and the flux rate are also successfully simulated. It is observed that for the total coverage lower than 0.5 ML, the number of islands decreases with the temperature increasing and other growth parameters fixed and the number of islands increases with the flux rate increasing when the deposition is lower than 0.6 ML and the other parameters are fixed. (condensed matter: structural, mechanical, and thermal properties)
An introduction to applied quantum mechanics in the Wigner Monte Carlo formalism
Energy Technology Data Exchange (ETDEWEB)
Sellier, J.M., E-mail: jeanmichel.sellier@parallel.bas.bg [IICT, Bulgarian Academy of Sciences, Acad. G. Bonchev str. 25A, 1113 Sofia (Bulgaria); Nedjalkov, M. [IICT, Bulgarian Academy of Sciences, Acad. G. Bonchev str. 25A, 1113 Sofia (Bulgaria); Institute for Microelectronics, TU Wien, Gußhausstraße 27-29/E360, 1040 Wien (Austria); Dimov, I. [IICT, Bulgarian Academy of Sciences, Acad. G. Bonchev str. 25A, 1113 Sofia (Bulgaria)
2015-05-12
The Wigner formulation of quantum mechanics is a very intuitive approach which allows the comprehension and prediction of quantum mechanical phenomena in terms of quasi-distribution functions. In this review, our aim is to provide a detailed introduction to this theory along with a Monte Carlo method for the simulation of time-dependent quantum systems evolving in a phase-space. This work consists of three main parts. First, we introduce the Wigner formalism, then we discuss in detail the Wigner Monte Carlo method and, finally, we present practical applications. In particular, the Wigner model is first derived from the Schrödinger equation. Then a generalization of the formalism due to Moyal is provided, which allows to recover important mathematical properties of the model. Next, the Wigner equation is further generalized to the case of many-body quantum systems. Finally, a physical interpretation of the negative part of a quasi-distribution function is suggested. In the second part, the Wigner Monte Carlo method, based on the concept of signed (virtual) particles, is introduced in detail for the single-body problem. Two extensions of the Wigner Monte Carlo method to quantum many-body problems are introduced, in the frameworks of time-dependent density functional theory and ab-initio methods. Finally, in the third and last part of this paper, applications to single- and many-body problems are performed in the context of quantum physics and quantum chemistry, specifically focusing on the hydrogen, lithium and boron atoms, the H{sub 2} molecule and a system of two identical Fermions. We conclude this work with a discussion on the still unexplored directions the Wigner Monte Carlo method could take in the next future.
An introduction to applied quantum mechanics in the Wigner Monte Carlo formalism
International Nuclear Information System (INIS)
Sellier, J.M.; Nedjalkov, M.; Dimov, I.
2015-01-01
The Wigner formulation of quantum mechanics is a very intuitive approach which allows the comprehension and prediction of quantum mechanical phenomena in terms of quasi-distribution functions. In this review, our aim is to provide a detailed introduction to this theory along with a Monte Carlo method for the simulation of time-dependent quantum systems evolving in a phase-space. This work consists of three main parts. First, we introduce the Wigner formalism, then we discuss in detail the Wigner Monte Carlo method and, finally, we present practical applications. In particular, the Wigner model is first derived from the Schrödinger equation. Then a generalization of the formalism due to Moyal is provided, which allows to recover important mathematical properties of the model. Next, the Wigner equation is further generalized to the case of many-body quantum systems. Finally, a physical interpretation of the negative part of a quasi-distribution function is suggested. In the second part, the Wigner Monte Carlo method, based on the concept of signed (virtual) particles, is introduced in detail for the single-body problem. Two extensions of the Wigner Monte Carlo method to quantum many-body problems are introduced, in the frameworks of time-dependent density functional theory and ab-initio methods. Finally, in the third and last part of this paper, applications to single- and many-body problems are performed in the context of quantum physics and quantum chemistry, specifically focusing on the hydrogen, lithium and boron atoms, the H 2 molecule and a system of two identical Fermions. We conclude this work with a discussion on the still unexplored directions the Wigner Monte Carlo method could take in the next future
MORGENSTERN, [No Value; FRICK, M; VONDERLINDEN, W
We present quantum simulation studies for a system of strongly correlated fermions coupled to local anharmonic phonons. The Monte Carlo calculations are based on a generalized version of the Projector Quantum Monte Carlo Method allowing a simultaneous treatment of fermions and dynamical phonons. The
Quantum cluster algebra structures on quantum nilpotent algebras
Goodearl, K R
2017-01-01
All algebras in a very large, axiomatically defined class of quantum nilpotent algebras are proved to possess quantum cluster algebra structures under mild conditions. Furthermore, it is shown that these quantum cluster algebras always equal the corresponding upper quantum cluster algebras. Previous approaches to these problems for the construction of (quantum) cluster algebra structures on (quantized) coordinate rings arising in Lie theory were done on a case by case basis relying on the combinatorics of each concrete family. The results of the paper have a broad range of applications to these problems, including the construction of quantum cluster algebra structures on quantum unipotent groups and quantum double Bruhat cells (the Berenstein-Zelevinsky conjecture), and treat these problems from a unified perspective. All such applications also establish equality between the constructed quantum cluster algebras and their upper counterparts.
Energy Technology Data Exchange (ETDEWEB)
Voit, Kay-Michael
2008-06-16
In the first part we considered the quantum phase space in terms of noncommutative differential geometry. Following relevant literature, a short introduction to vector fields and differential forms on the differential vector space M{sub N}(C) was given. Special emphasis has been laid on the construction of a canonical symplectic form analogous to the one known from classical mechanics. The canonical choice of this form has been shown to be just the (scaled) commutator of two matrices. Using the Schwinger basis, the symplectic form derived in the first sections has been further examined by calculating concrete expressions for products of general matrices and their commutators which are, as we remember, just the symplectic form. Subsequently, a discrete analog to the continuous theory has been developed, in which the lattice of the quantum phase space forms the base space, and the Heisenberg group including the Schwinger elements is identified with the fiber space. In the continuum limit it could be shown that the discrete theory seamlessly passed into the commonly known continuous theory of connection forms on fiber bundles. The connection form and its exterior covariant derivation, the curvature form, have been calculated. It has been found that the curvature form can even be pulled back to the symplectic form by the section defined by the Schwinger elements. (orig.)
Comparison between a diagrammatic theory for the BCS-BEC crossover and quantum Monte Carlo results
International Nuclear Information System (INIS)
Pieri, P.; Pisani, L.; Strinati, G.C.
2005-01-01
Predictions for the chemical potential and the excitation gap recently obtained by our diagrammatic theory for the Bardeen-Cooper-Schreiffer-Bose-Einstein Condensation crossover in the superfluid phase are compared with quantum Monte Carlo results at zero temperature now available in the literature. A remarkable agreement is found between the results obtained by the two approaches
Electronic excitations in a dielectric continuum solvent with quantum Monte Carlo: Acrolein in water
Floris, F.M.; Filippi, Claudia; Amovilli, C.
2014-01-01
We investigate here the vertical n → π* and π → π* transitions of s-trans-acrolein in aqueous solution by means of a polarizable continuum model (PCM) we have developed for the treatment of the solute at the quantum Monte Carlo (QMC) level of the theory. We employ the QMC approach which allows us to
Simple formalism for efficient derivatives and multi-determinant expansions in quantum Monte Carlo
Filippi, Claudia; Assaraf, R.; Moroni, S.
2016-01-01
We present a simple and general formalism to compute efficiently the derivatives of a multi-determinant Jastrow-Slater wave function, the local energy, the interatomic forces, and similar quantities needed in quantum Monte Carlo. Through a straightforward manipulation of matrices evaluated on the
International Nuclear Information System (INIS)
Sakai, Shiro; Arita, Ryotaro; Aoki, Hideo
2006-01-01
We propose a new quantum Monte Carlo method especially intended to couple with the dynamical mean-field theory. The algorithm is not only much more efficient than the conventional Hirsch-Fye algorithm, but is applicable to multiorbital systems having an SU(2)-symmetric Hund's coupling as well
Bayesian inference and the analytic continuation of imaginary-time quantum Monte Carlo data
International Nuclear Information System (INIS)
Gubernatis, J.E.; Bonca, J.; Jarrell, M.
1995-01-01
We present brief description of how methods of Bayesian inference are used to obtain real frequency information by the analytic continuation of imaginary-time quantum Monte Carlo data. We present the procedure we used, which is due to R. K. Bryan, and summarize several bottleneck issues
Improved Green’s function measurement for hybridization expansion quantum Monte Carlo
Czech Academy of Sciences Publication Activity Database
Augustinský, Pavel; Kuneš, Jan
2013-01-01
Roč. 184, č. 9 (2013), s. 2119-2126 ISSN 0010-4655 Institutional support: RVO:68378271 Keywords : continuous time quantum Monte Carlo method * Green function estimator Subject RIV: BE - Theoretical Physics Impact factor: 2.407, year: 2013
Analytic continuation of quantum Monte Carlo data by stochastic analytical inference.
Fuchs, Sebastian; Pruschke, Thomas; Jarrell, Mark
2010-05-01
We present an algorithm for the analytic continuation of imaginary-time quantum Monte Carlo data which is strictly based on principles of Bayesian statistical inference. Within this framework we are able to obtain an explicit expression for the calculation of a weighted average over possible energy spectra, which can be evaluated by standard Monte Carlo simulations, yielding as by-product also the distribution function as function of the regularization parameter. Our algorithm thus avoids the usual ad hoc assumptions introduced in similar algorithms to fix the regularization parameter. We apply the algorithm to imaginary-time quantum Monte Carlo data and compare the resulting energy spectra with those from a standard maximum-entropy calculation.
Kinetic Monte Carlo simulation of growth of Ge quantum dot multilayers with amorphous matrix
Energy Technology Data Exchange (ETDEWEB)
Endres, Jan, E-mail: endres.jan@gmail.com; Holý, Václav; Daniš, Stanislav [Charles University, Faculty of Mathematics and Physics (Czech Republic); Buljan, Maja [Ruđer Bošković Institute (Croatia)
2017-04-15
Kinetic Monte Carlo method is used to simulate the growth of germanium quantum dot multilayers with amorphous matrix. We modified a model for self-assembled growth of quantum dots in crystalline matrix for the case of the amorphous one. The surface morphology given as hills above the buried dots is the main driving force for the ordering of the quantum dots. In the simulations, we observed a short-range self-ordering in the lateral direction. The ordering in lateral and vertical direction depends strongly on the surface morphology, mostly on the strength how the deposited material replicates previous surfaces.
Quantum Monte Carlo studies in Hamiltonian lattice gauge theory
International Nuclear Information System (INIS)
Hamer, C.J.; Samaras, M.; Bursill, R.J.
2000-01-01
Full text: The application of Monte Carlo methods to the 'Hamiltonian' formulation of lattice gauge theory has been somewhat neglected, and lags at least ten years behind the classical Monte Carlo simulations of Euclidean lattice gauge theory. We have applied a Green's Function Monte Carlo algorithm to lattice Yang-Mills theories in the Hamiltonian formulation, combined with a 'forward-walking' technique to estimate expectation values and correlation functions. In this approach, one represents the wave function in configuration space by a discrete ensemble of random walkers, and application of the time development operator is simulated by a diffusion and branching process. The approach has been used to estimate the ground-state energy and Wilson loop values in the U(1) theory in (2+1)D, and the SU(3) Yang-Mills theory in (3+1)D. The finite-size scaling behaviour has been explored, and agrees with the predictions of effective Lagrangian theory, and weak-coupling expansions. Crude estimates of the string tension are derived, which agree with previous results at intermediate couplings; but more accurate results for larger loops will be required to establish scaling behaviour at weak couplings. A drawback to this method is that it is necessary to introduce a 'trial' or 'guiding wave function' to guide the walkers towards the most probable regions of configuration space, in order to achieve convergence and accuracy. The 'forward-walking' estimates should be independent of this guidance, but in fact for the SU(3) case they turn out to be sensitive to the choice of trial wave function. It would be preferable to use some sort of Metropolis algorithm instead to produce a correct distribution of walkers: this may point in the direction of a Path Integral Monte Carlo approach
Dynamics of Quantum Causal Structures
Castro-Ruiz, Esteban; Giacomini, Flaminia; Brukner, Časlav
2018-01-01
It was recently suggested that causal structures are both dynamical, because of general relativity, and indefinite, because of quantum theory. The process matrix formalism furnishes a framework for quantum mechanics on indefinite causal structures, where the order between operations of local laboratories is not definite (e.g., one cannot say whether operation in laboratory A occurs before or after operation in laboratory B ). Here, we develop a framework for "dynamics of causal structures," i.e., for transformations of process matrices into process matrices. We show that, under continuous and reversible transformations, the causal order between operations is always preserved. However, the causal order between a subset of operations can be changed under continuous yet nonreversible transformations. An explicit example is that of the quantum switch, where a party in the past affects the causal order of operations of future parties, leading to a transition from a channel from A to B , via superposition of causal orders, to a channel from B to A . We generalize our framework to construct a hierarchy of quantum maps based on transformations of process matrices and transformations thereof.
Dynamics of Quantum Causal Structures
Directory of Open Access Journals (Sweden)
Esteban Castro-Ruiz
2018-03-01
Full Text Available It was recently suggested that causal structures are both dynamical, because of general relativity, and indefinite, because of quantum theory. The process matrix formalism furnishes a framework for quantum mechanics on indefinite causal structures, where the order between operations of local laboratories is not definite (e.g., one cannot say whether operation in laboratory A occurs before or after operation in laboratory B. Here, we develop a framework for “dynamics of causal structures,” i.e., for transformations of process matrices into process matrices. We show that, under continuous and reversible transformations, the causal order between operations is always preserved. However, the causal order between a subset of operations can be changed under continuous yet nonreversible transformations. An explicit example is that of the quantum switch, where a party in the past affects the causal order of operations of future parties, leading to a transition from a channel from A to B, via superposition of causal orders, to a channel from B to A. We generalize our framework to construct a hierarchy of quantum maps based on transformations of process matrices and transformations thereof.
Monte Carlo study of four-spinon dynamic structure function in antiferromagnetic Heisenberg model
International Nuclear Information System (INIS)
Si-Lakhal, B.; Abada, A.
2003-11-01
Using Monte Carlo integration methods, we describe the behavior of the exact four-s pinon dynamic structure function S 4 in the antiferromagnetic spin 1/2 Heisenberg quantum spin chain as a function of the neutron energy ω and momentum transfer k. We also determine the fourspinon continuum, the extent of the region in the (k, ω) plane outside which S 4 is identically zero. In each case, the behavior of S 4 is shown to be consistent with the four-spinon continuum and compared to the one of the exact two-spinon dynamic structure function S 2 . Overall shape similarity is noted. (author)
Random number generators tested on quantum Monte Carlo simulations.
Hongo, Kenta; Maezono, Ryo; Miura, Kenichi
2010-08-01
We have tested and compared several (pseudo) random number generators (RNGs) applied to a practical application, ground state energy calculations of molecules using variational and diffusion Monte Carlo metheds. A new multiple recursive generator with 8th-order recursion (MRG8) and the Mersenne twister generator (MT19937) are tested and compared with the RANLUX generator with five luxury levels (RANLUX-[0-4]). Both MRG8 and MT19937 are proven to give the same total energy as that evaluated with RANLUX-4 (highest luxury level) within the statistical error bars with less computational cost to generate the sequence. We also tested the notorious implementation of linear congruential generator (LCG), RANDU, for comparison. (c) 2010 Wiley Periodicals, Inc.
Quantum algebras in nuclear structure
International Nuclear Information System (INIS)
Bonatsos, D.; Daskaloyannis, C.
1995-01-01
Quantum algebras is a mathematical tool which provides us with a class of symmetries wider than that of Lie algebras, which are contained in the former as a special case. After a self-contained introduction through the necessary mathematical tools (q-numbers, q-analysis, q-oscillators, q-algebras), the su q (2) rotator model and its extensions, the construction of deformed exactly soluble models (Interacting Boson Model, Moszkowski model), the use of deformed bosons in the description of pairing correlations, and the symmetries of the anisotropic quantum harmonic oscillator with rational ratios of frequencies, which underline the structure of superdeformed and hyperdeformed nuclei are discussed in some details. A brief description of similar applications to molecular structure and an outlook are also given. (author) 2 Tabs., 324 Refs
Fidelity Susceptibility Made Simple: A Unified Quantum Monte Carlo Approach
Directory of Open Access Journals (Sweden)
Lei Wang
2015-07-01
Full Text Available The fidelity susceptibility is a general purpose probe of phase transitions. With its origin in quantum information and in the differential geometry perspective of quantum states, the fidelity susceptibility can indicate the presence of a phase transition without prior knowledge of the local order parameter, as well as reveal the universal properties of a critical point. The wide applicability of the fidelity susceptibility to quantum many-body systems is, however, hindered by the limited computational tools to evaluate it. We present a generic, efficient, and elegant approach to compute the fidelity susceptibility of correlated fermions, bosons, and quantum spin systems in a broad range of quantum Monte Carlo methods. It can be applied to both the ground-state and nonzero-temperature cases. The Monte Carlo estimator has a simple yet universal form, which can be efficiently evaluated in simulations. We demonstrate the power of this approach with applications to the Bose-Hubbard model, the spin-1/2 XXZ model, and use it to examine the hypothetical intermediate spin-liquid phase in the Hubbard model on the honeycomb lattice.
Mazzola, Guglielmo; Helled, Ravit; Sorella, Sandro
2018-01-01
Understanding planetary interiors is directly linked to our ability of simulating exotic quantum mechanical systems such as hydrogen (H) and hydrogen-helium (H-He) mixtures at high pressures and temperatures. Equation of state (EOS) tables based on density functional theory are commonly used by planetary scientists, although this method allows only for a qualitative description of the phase diagram. Here we report quantum Monte Carlo (QMC) molecular dynamics simulations of pure H and H-He mixture. We calculate the first QMC EOS at 6000 K for a H-He mixture of a protosolar composition, and show the crucial influence of He on the H metallization pressure. Our results can be used to calibrate other EOS calculations and are very timely given the accurate determination of Jupiter's gravitational field from the NASA Juno mission and the effort to determine its structure.
Quantum Monte Carlo simulation for S=1 Heisenberg model with uniaxial anisotropy
International Nuclear Information System (INIS)
Tsukamoto, Mitsuaki; Batista, Cristian; Kawashima, Naoki
2007-01-01
We perform quantum Monte Carlo simulations for S=1 Heisenberg model with an uniaxial anisotropy. The system exhibits a phase transition as we vary the anisotropy and a long range order appears at a finite temperature when the exchange interaction J is comparable to the uniaxial anisotropy D. We investigate quantum critical phenomena of this model and obtain the line of the phase transition which approaches a power-law with logarithmic corrections at low temperature. We derive the form of logarithmic corrections analytically and compare it to our simulation results
Magnetism of iron and nickel from rotationally invariant Hirsch-Fye quantum Monte Carlo calculations
Belozerov, A. S.; Leonov, I.; Anisimov, V. I.
2013-03-01
We present a rotationally invariant Hirsch-Fye quantum Monte Carlo algorithm in which the spin rotational invariance of Hund's exchange is approximated by averaging over all possible directions of the spin quantization axis. We employ this technique to perform benchmark calculations for the two- and three-band Hubbard models on the infinite-dimensional Bethe lattice. Our results agree quantitatively well with those obtained using the continuous-time quantum Monte Carlo method with rotationally invariant Coulomb interaction. The proposed approach is employed to compute the electronic and magnetic properties of paramagnetic α iron and nickel. The obtained Curie temperatures agree well with experiment. Our results indicate that the magnetic transition temperature is significantly overestimated by using the density-density type of Coulomb interaction.
International Nuclear Information System (INIS)
Overy, Catherine; Blunt, N. S.; Shepherd, James J.; Booth, George H.; Cleland, Deidre; Alavi, Ali
2014-01-01
Properties that are necessarily formulated within pure (symmetric) expectation values are difficult to calculate for projector quantum Monte Carlo approaches, but are critical in order to compute many of the important observable properties of electronic systems. Here, we investigate an approach for the sampling of unbiased reduced density matrices within the full configuration interaction quantum Monte Carlo dynamic, which requires only small computational overheads. This is achieved via an independent replica population of walkers in the dynamic, sampled alongside the original population. The resulting reduced density matrices are free from systematic error (beyond those present via constraints on the dynamic itself) and can be used to compute a variety of expectation values and properties, with rapid convergence to an exact limit. A quasi-variational energy estimate derived from these density matrices is proposed as an accurate alternative to the projected estimator for multiconfigurational wavefunctions, while its variational property could potentially lend itself to accurate extrapolation approaches in larger systems
Quantum Monte Carlo calculations of van der Waals interactions between aromatic benzene rings
Azadi, Sam; Kühne, T. D.
2018-05-01
The magnitude of finite-size effects and Coulomb interactions in quantum Monte Carlo simulations of van der Waals interactions between weakly bonded benzene molecules are investigated. To that extent, two trial wave functions of the Slater-Jastrow and Backflow-Slater-Jastrow types are employed to calculate the energy-volume equation of state. We assess the impact of the backflow coordinate transformation on the nonlocal correlation energy. We found that the effect of finite-size errors in quantum Monte Carlo calculations on energy differences is particularly large and may even be more important than the employed trial wave function. In addition to the cohesive energy, the singlet excitonic energy gap and the energy gap renormalization of crystalline benzene at different densities are computed.
Determinantal and worldline quantum Monte Carlo methods for many-body systems
International Nuclear Information System (INIS)
Vekic, M.; White, S.R.
1993-01-01
We examine three different quantum Monte Carlo methods for studying systems of interacting particles. The determinantal quantum Monte Carlo method is compared to two different worldline simulations. The first worldline method consists of a simulation carried out in the real-space basis, while the second method is implemented using as basis the eigenstates of the Hamiltonian on blocks of the two-dimensional lattice. We look, in particular, at the Hubbard model on a 4x4 lattice with periodic boundary conditions. The block method is superior to the real-space method in terms of the computational cost of the simulation, but shows a much worse negative sign problem. For larger values of U and away from half-filling it is found that the real-space method can provide results at lower temperatures than the determinantal method. We show that the sign problem in the block method can be slightly improved by an appropriate choice of basis
A Hardware-Accelerated Quantum Monte Carlo framework (HAQMC) for N-body systems
Gothandaraman, Akila; Peterson, Gregory D.; Warren, G. Lee; Hinde, Robert J.; Harrison, Robert J.
2009-12-01
Interest in the study of structural and energetic properties of highly quantum clusters, such as inert gas clusters has motivated the development of a hardware-accelerated framework for Quantum Monte Carlo simulations. In the Quantum Monte Carlo method, the properties of a system of atoms, such as the ground-state energies, are averaged over a number of iterations. Our framework is aimed at accelerating the computations in each iteration of the QMC application by offloading the calculation of properties, namely energy and trial wave function, onto reconfigurable hardware. This gives a user the capability to run simulations for a large number of iterations, thereby reducing the statistical uncertainty in the properties, and for larger clusters. This framework is designed to run on the Cray XD1 high performance reconfigurable computing platform, which exploits the coarse-grained parallelism of the processor along with the fine-grained parallelism of the reconfigurable computing devices available in the form of field-programmable gate arrays. In this paper, we illustrate the functioning of the framework, which can be used to calculate the energies for a model cluster of helium atoms. In addition, we present the capabilities of the framework that allow the user to vary the chemical identities of the simulated atoms. Program summaryProgram title: Hardware Accelerated Quantum Monte Carlo (HAQMC) Catalogue identifier: AEEP_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEEP_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 691 537 No. of bytes in distributed program, including test data, etc.: 5 031 226 Distribution format: tar.gz Programming language: C/C++ for the QMC application, VHDL and Xilinx 8.1 ISE/EDK tools for FPGA design and development Computer: Cray XD
Optical properties of the semiconductor quantum structure
International Nuclear Information System (INIS)
Haratizadeh, H.; Holtz, P.O.; Monemar, B.; Karlsoon, K.F.; Moskalenko, E.S.; Amano, H.; Akasaki, I.; Schoenfeld, W.V.; Garcia, J.M.; Petroff, P.M.
2004-01-01
Optical properties of the quantum structures have been discussed with emphasize of the AlGaN/GaN multiple quantum wells and InAs/GaAs quantum dot structures. We report on a detailed study of low temperature photoluminescence in Al 0 .07Ga 0 .93 N/GaN multiple quantum wells. The structures were nominally undoped multiple quantum well grown on sapphire substrate. The structure from discrete well width variations is here resolved in photoluminescence spectra. The results demonstrate that the theoretically estimated fields in this work are consistent with the experimental spectra
Extracting the Single-Particle Gap in Carbon Nanotubes with Lattice Quantum Monte Carlo
Directory of Open Access Journals (Sweden)
Berkowitz Evan
2018-01-01
Full Text Available We show how lattice Quantum Monte Carlo simulations can be used to calculate electronic properties of carbon nanotubes in the presence of strong electron-electron correlations. We employ the path integral formalism and use methods developed within the lattice QCD community for our numerical work and compare our results to empirical data of the Anti-Ferromagnetic Mott Insulating gap in large diameter tubes.
Flat-histogram methods in quantum Monte Carlo simulations: Application to the t-J model
International Nuclear Information System (INIS)
Diamantis, Nikolaos G.; Manousakis, Efstratios
2016-01-01
We discuss that flat-histogram techniques can be appropriately applied in the sampling of quantum Monte Carlo simulation in order to improve the statistical quality of the results at long imaginary time or low excitation energy. Typical imaginary-time correlation functions calculated in quantum Monte Carlo are subject to exponentially growing errors as the range of imaginary time grows and this smears the information on the low energy excitations. We show that we can extract the low energy physics by modifying the Monte Carlo sampling technique to one in which configurations which contribute to making the histogram of certain quantities flat are promoted. We apply the diagrammatic Monte Carlo (diag-MC) method to the motion of a single hole in the t-J model and we show that the implementation of flat-histogram techniques allows us to calculate the Green's function in a wide range of imaginary-time. In addition, we show that applying the flat-histogram technique alleviates the “sign”-problem associated with the simulation of the single-hole Green's function at long imaginary time. (paper)
Phase stability of TiO2 polymorphs from diffusion Quantum Monte Carlo
International Nuclear Information System (INIS)
Luo, Ye; Benali, Anouar; Shulenburger, Luke; Krogel, Jaron T; Heinonen, Olle; Kent, Paul R C
2016-01-01
Titanium dioxide, TiO 2 , has multiple applications in catalysis, energy conversion and memristive devices because of its electronic structure. Most of these applications utilize the naturally existing phases: rutile, anatase and brookite. Despite the simple form of TiO 2 and its wide uses, there is long-standing disagreement between theory and experiment on the energetic ordering of these phases that has never been resolved. We present the first analysis of phase stability at zero temperature using the highly accurate many-body fixed node diffusion Quantum Monte Carlo (QMC) method. We also include the effects of temperature by calculating the Helmholtz free energy including both internal energy and vibrational contributions from density functional perturbation theory based quasi harmonic phonon calculations. Our QMC calculations find that anatase is the most stable phase at zero temperature, consistent with many previous mean-field calculations. However, at elevated temperatures, rutile becomes the most stable phase. For all finite temperatures, brookite is always the least stable phase. (paper)
Quantum Monte-Carlo programming for atoms, molecules, clusters, and solids
International Nuclear Information System (INIS)
Schattke, Wolfgang; Diez Muino, Ricardo
2013-01-01
This is a book that initiates the reader into the basic concepts and practical applications of Quantum Monte Carlo. Because of the simplicity of its theoretical concept, the authors focus on the variational Quantum Monte Carlo scheme. The reader is enabled to proceed from simple examples as the hydrogen atom to advanced ones as the Lithium solid. In between, several intermediate steps are introduced, including the Hydrogen molecule (2 electrons), the Lithium atom (3 electrons) and expanding to an arbitrary number of electrons to finally treat the three-dimensional periodic array of Lithium atoms in a crystal. The book is unique, because it provides both theory and numerical programs. It pedagogically explains how to transfer into computational tools what is usually described in a theoretical textbook. It also includes the detailed physical understanding of methodology that cannot be found in a code manual. The combination of both aspects allows the reader to assimilate the fundamentals of Quantum Monte Carlo not only by reading but also by practice.
High-efficiency wavefunction updates for large scale Quantum Monte Carlo
Kent, Paul; McDaniel, Tyler; Li, Ying Wai; D'Azevedo, Ed
Within ab intio Quantum Monte Carlo (QMC) simulations, the leading numerical cost for large systems is the computation of the values of the Slater determinants in the trial wavefunctions. The evaluation of each Monte Carlo move requires finding the determinant of a dense matrix, which is traditionally iteratively evaluated using a rank-1 Sherman-Morrison updating scheme to avoid repeated explicit calculation of the inverse. For calculations with thousands of electrons, this operation dominates the execution profile. We propose a novel rank- k delayed update scheme. This strategy enables probability evaluation for multiple successive Monte Carlo moves, with application of accepted moves to the matrices delayed until after a predetermined number of moves, k. Accepted events grouped in this manner are then applied to the matrices en bloc with enhanced arithmetic intensity and computational efficiency. This procedure does not change the underlying Monte Carlo sampling or the sampling efficiency. For large systems and algorithms such as diffusion Monte Carlo where the acceptance ratio is high, order of magnitude speedups can be obtained on both multi-core CPU and on GPUs, making this algorithm highly advantageous for current petascale and future exascale computations.
Sign Learning Kink-based (SiLK) Quantum Monte Carlo for molecular systems
Energy Technology Data Exchange (ETDEWEB)
Ma, Xiaoyao [Department of Physics and Astronomy, Louisiana State University, Baton Rouge, Louisiana 70803 (United States); Hall, Randall W. [Department of Natural Sciences and Mathematics, Dominican University of California, San Rafael, California 94901 (United States); Department of Chemistry, Louisiana State University, Baton Rouge, Louisiana 70803 (United States); Löffler, Frank [Center for Computation and Technology, Louisiana State University, Baton Rouge, Louisiana 70803 (United States); Kowalski, Karol [William R. Wiley Environmental Molecular Sciences Laboratory, Battelle, Pacific Northwest National Laboratory, Richland, Washington 99352 (United States); Bhaskaran-Nair, Kiran; Jarrell, Mark; Moreno, Juana [Department of Physics and Astronomy, Louisiana State University, Baton Rouge, Louisiana 70803 (United States); Center for Computation and Technology, Louisiana State University, Baton Rouge, Louisiana 70803 (United States)
2016-01-07
The Sign Learning Kink (SiLK) based Quantum Monte Carlo (QMC) method is used to calculate the ab initio ground state energies for multiple geometries of the H{sub 2}O, N{sub 2}, and F{sub 2} molecules. The method is based on Feynman’s path integral formulation of quantum mechanics and has two stages. The first stage is called the learning stage and reduces the well-known QMC minus sign problem by optimizing the linear combinations of Slater determinants which are used in the second stage, a conventional QMC simulation. The method is tested using different vector spaces and compared to the results of other quantum chemical methods and to exact diagonalization. Our findings demonstrate that the SiLK method is accurate and reduces or eliminates the minus sign problem.
Sign Learning Kink-based (SiLK) Quantum Monte Carlo for molecular systems
Energy Technology Data Exchange (ETDEWEB)
Ma, Xiaoyao [Department of Physics and Astronomy, Louisiana State University, Baton Rouge, Louisiana 70803, USA; Hall, Randall W. [Department of Natural Sciences and Mathematics, Dominican University of California, San Rafael, California 94901, USA; Department of Chemistry, Louisiana State University, Baton Rouge, Louisiana 70803, USA; Löffler, Frank [Center for Computation and Technology, Louisiana State University, Baton Rouge, Louisiana 70803, USA; Kowalski, Karol [William R. Wiley Environmental Molecular Sciences Laboratory, Battelle, Pacific Northwest National Laboratory, Richland, Washington 99352, USA; Bhaskaran-Nair, Kiran [Department of Physics and Astronomy, Louisiana State University, Baton Rouge, Louisiana 70803, USA; Center for Computation and Technology, Louisiana State University, Baton Rouge, Louisiana 70803, USA; Jarrell, Mark [Department of Physics and Astronomy, Louisiana State University, Baton Rouge, Louisiana 70803, USA; Center for Computation and Technology, Louisiana State University, Baton Rouge, Louisiana 70803, USA; Moreno, Juana [Department of Physics and Astronomy, Louisiana State University, Baton Rouge, Louisiana 70803, USA; Center for Computation and Technology, Louisiana State University, Baton Rouge, Louisiana 70803, USA
2016-01-07
The Sign Learning Kink (SiLK) based Quantum Monte Carlo (QMC) method is used to calculate the ab initio ground state energies for multiple geometries of the H2O, N2, and F2 molecules. The method is based on Feynman’s path integral formulation of quantum mechanics and has two stages. The first stage is called the learning stage and reduces the well-known QMC minus sign problem by optimizing the linear combinations of Slater determinants which are used in the second stage, a conventional QMC simulation. The method is tested using different vector spaces and compared to the results of other quantum chemical methods and to exact diagonalization. Our findings demonstrate that the SiLK method is accurate and reduces or eliminates the minus sign problem.
Sign Learning Kink-based (SiLK) Quantum Monte Carlo for molecular systems
International Nuclear Information System (INIS)
Ma, Xiaoyao; Hall, Randall W.; Löffler, Frank; Kowalski, Karol; Bhaskaran-Nair, Kiran; Jarrell, Mark; Moreno, Juana
2016-01-01
The Sign Learning Kink (SiLK) based Quantum Monte Carlo (QMC) method is used to calculate the ab initio ground state energies for multiple geometries of the H 2 O, N 2 , and F 2 molecules. The method is based on Feynman’s path integral formulation of quantum mechanics and has two stages. The first stage is called the learning stage and reduces the well-known QMC minus sign problem by optimizing the linear combinations of Slater determinants which are used in the second stage, a conventional QMC simulation. The method is tested using different vector spaces and compared to the results of other quantum chemical methods and to exact diagonalization. Our findings demonstrate that the SiLK method is accurate and reduces or eliminates the minus sign problem
Ubiquitous Quantum Structure From Psychology to Finance
Khrennikov, Andrei Y
2010-01-01
Quantum-like structure is present practically everywhere. Quantum-like (QL) models, i.e. models based on the mathematical formalism of quantum mechanics and its generalizations can be successfully applied to cognitive science, psychology, genetics, economics, finances, and game theory. This book is not about quantum mechanics as a physical theory. The short review of quantum postulates is therefore mainly of historical value: quantum mechanics is just the first example of the successful application of non-Kolmogorov probabilities, the first step towards a contextual probabilistic description of natural, biological, psychological, social, economical or financial phenomena. A general contextual probabilistic model (Växjö model) is presented. It can be used for describing probabilities in both quantum and classical (statistical) mechanics as well as in the above mentioned phenomena. This model can be represented in a quantum-like way, namely, in complex and more general Hilbert spaces. In this way quantum prob...
Quantum Monte Carlo Methods Describe Noncovalent Interactions with Subchemical Accuracy
Czech Academy of Sciences Publication Activity Database
Dubecký, M.; Jurečka, P.; Derian, R.; Hobza, Pavel; Otyepka, M.; Mitas, L.
2013-01-01
Roč. 9, č. 10 (2013), s. 4287-4292 ISSN 1549-9618 R&D Projects: GA ČR GBP208/12/G016 Grant - others:Operational Program Research and Development for Innovations(XE) CZ.1.05/2.1.00/03.0058; Operational Program Education for Competitiveness(XE) CZ.1.07/2.3.00/30.0004; Operational Program Education for Competitiveness(XE) CZ.1.07/2.3.00/20.0058 Institutional support: RVO:61388963 Keywords : Gaussian-basis sets * wave-functions * electronic-structure Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 5.310, year: 2013
Monte Carlo Euler approximations of HJM term structure financial models
Björk, Tomas
2012-11-22
We present Monte Carlo-Euler methods for a weak approximation problem related to the Heath-Jarrow-Morton (HJM) term structure model, based on Itô stochastic differential equations in infinite dimensional spaces, and prove strong and weak error convergence estimates. The weak error estimates are based on stochastic flows and discrete dual backward problems, and they can be used to identify different error contributions arising from time and maturity discretization as well as the classical statistical error due to finite sampling. Explicit formulas for efficient computation of sharp error approximation are included. Due to the structure of the HJM models considered here, the computational effort devoted to the error estimates is low compared to the work to compute Monte Carlo solutions to the HJM model. Numerical examples with known exact solution are included in order to show the behavior of the estimates. © 2012 Springer Science+Business Media Dordrecht.
Monte Carlo Euler approximations of HJM term structure financial models
Bjö rk, Tomas; Szepessy, Anders; Tempone, Raul; Zouraris, Georgios E.
2012-01-01
We present Monte Carlo-Euler methods for a weak approximation problem related to the Heath-Jarrow-Morton (HJM) term structure model, based on Itô stochastic differential equations in infinite dimensional spaces, and prove strong and weak error convergence estimates. The weak error estimates are based on stochastic flows and discrete dual backward problems, and they can be used to identify different error contributions arising from time and maturity discretization as well as the classical statistical error due to finite sampling. Explicit formulas for efficient computation of sharp error approximation are included. Due to the structure of the HJM models considered here, the computational effort devoted to the error estimates is low compared to the work to compute Monte Carlo solutions to the HJM model. Numerical examples with known exact solution are included in order to show the behavior of the estimates. © 2012 Springer Science+Business Media Dordrecht.
Delayed Slater determinant update algorithms for high efficiency quantum Monte Carlo
McDaniel, T.; D'Azevedo, E. F.; Li, Y. W.; Wong, K.; Kent, P. R. C.
2017-11-01
Within ab initio Quantum Monte Carlo simulations, the leading numerical cost for large systems is the computation of the values of the Slater determinants in the trial wavefunction. Each Monte Carlo step requires finding the determinant of a dense matrix. This is most commonly iteratively evaluated using a rank-1 Sherman-Morrison updating scheme to avoid repeated explicit calculation of the inverse. The overall computational cost is, therefore, formally cubic in the number of electrons or matrix size. To improve the numerical efficiency of this procedure, we propose a novel multiple rank delayed update scheme. This strategy enables probability evaluation with an application of accepted moves to the matrices delayed until after a predetermined number of moves, K. The accepted events are then applied to the matrices en bloc with enhanced arithmetic intensity and computational efficiency via matrix-matrix operations instead of matrix-vector operations. This procedure does not change the underlying Monte Carlo sampling or its statistical efficiency. For calculations on large systems and algorithms such as diffusion Monte Carlo, where the acceptance ratio is high, order of magnitude improvements in the update time can be obtained on both multi-core central processing units and graphical processing units.
Geometrically Constructed Markov Chain Monte Carlo Study of Quantum Spin-phonon Complex Systems
Suwa, Hidemaro
2013-03-01
We have developed novel Monte Carlo methods for precisely calculating quantum spin-boson models and investigated the critical phenomena of the spin-Peierls systems. Three significant methods are presented. The first is a new optimization algorithm of the Markov chain transition kernel based on the geometric weight allocation. This algorithm, for the first time, satisfies the total balance generally without imposing the detailed balance and always minimizes the average rejection rate, being better than the Metropolis algorithm. The second is the extension of the worm (directed-loop) algorithm to non-conserved particles, which cannot be treated efficiently by the conventional methods. The third is the combination with the level spectroscopy. Proposing a new gap estimator, we are successful in eliminating the systematic error of the conventional moment method. Then we have elucidated the phase diagram and the universality class of the one-dimensional XXZ spin-Peierls system. The criticality is totally consistent with the J1 -J2 model, an effective model in the antiadiabatic limit. Through this research, we have succeeded in investigating the critical phenomena of the effectively frustrated quantum spin system by the quantum Monte Carlo method without the negative sign. JSPS Postdoctoral Fellow for Research Abroad
Linear and Non-Linear Dielectric Response of Periodic Systems from Quantum Monte Carlo
Umari, Paolo
2006-03-01
We present a novel approach that allows to calculate the dielectric response of periodic systems in the quantum Monte Carlo formalism. We employ a many-body generalization for the electric enthalpy functional, where the coupling with the field is expressed via the Berry-phase formulation for the macroscopic polarization. A self-consistent local Hamiltonian then determines the ground-state wavefunction, allowing for accurate diffusion quantum Monte Carlo calculations where the polarization's fixed point is estimated from the average on an iterative sequence. The polarization is sampled through forward-walking. This approach has been validated for the case of the polarizability of an isolated hydrogen atom, and then applied to a periodic system. We then calculate the linear susceptibility and second-order hyper-susceptibility of molecular-hydrogen chains whith different bond-length alternations, and assess the quality of nodal surfaces derived from density-functional theory or from Hartree-Fock. The results found are in excellent agreement with the best estimates obtained from the extrapolation of quantum-chemistry calculations.P. Umari, A.J. Williamson, G. Galli, and N. MarzariPhys. Rev. Lett. 95, 207602 (2005).
Quantum Monte Carlo studies of a metallic spin-density wave transition
Energy Technology Data Exchange (ETDEWEB)
Gerlach, Max Henner
2017-01-20
Plenty experimental evidence indicates that quantum critical phenomena give rise to much of the rich physics observed in strongly correlated itinerant electron systems such as the high temperature superconductors. A quantum critical point of particular interest is found at the zero-temperature onset of spin-density wave order in two-dimensional metals. The appropriate low-energy theory poses an exceptionally hard problem to analytic theory, therefore the unbiased and controlled numerical approach pursued in this thesis provides important contributions on the road to comprehensive understanding. After discussing the phenomenology of quantum criticality, a sign-problem-free determinantal quantum Monte Carlo approach is introduced and an extensive toolbox of numerical methods is described in a self-contained way. By the means of large-scale computer simulations we have solved a lattice realization of the universal effective theory of interest. The finite-temperature phase diagram, showing both a quasi-long-range spin-density wave ordered phase and a d-wave superconducting dome, is discussed in its entirety. Close to the quantum phase transition we find evidence for unusual scaling of the order parameter correlations and for non-Fermi liquid behavior at isolated hot spots on the Fermi surface.
Auxiliary-Field Quantum Monte Carlo Simulations of Strongly-Correlated Molecules and Solids
Energy Technology Data Exchange (ETDEWEB)
Chang, C. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Morales, M. A. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
2016-11-10
We propose a method of implementing projected wave functions for second-quantized auxiliary-field quantum Monte Carlo (AFQMC) techniques. The method is based on expressing the two-body projector as one-body terms coupled to binary Ising fields. To benchmark the method, we choose to study the two-dimensional (2D) one-band Hubbard model with repulsive interactions using the constrained-path MC (CPMC). The CPMC uses a trial wave function to guide the random walks so that the so-called fermion sign problem can be eliminated. The trial wave function also serves as the importance function in Monte Carlo sampling. As such, the quality of the trial wave function has a direct impact to the efficiency and accuracy of the simulations.
Auxiliary-Field Quantum Monte Carlo Simulations of Strongly-Correlated Molecules and Solids
International Nuclear Information System (INIS)
Chang, C.; Morales, M. A.
2016-01-01
We propose a method of implementing projected wave functions for second-quantized auxiliary-field quantum Monte Carlo (AFQMC) techniques. The method is based on expressing the two-body projector as one-body terms coupled to binary Ising fields. To benchmark the method, we choose to study the two-dimensional (2D) one-band Hubbard model with repulsive interactions using the constrained-path MC (CPMC). The CPMC uses a trial wave function to guide the random walks so that the so-called fermion sign problem can be eliminated. The trial wave function also serves as the importance function in Monte Carlo sampling. As such, the quality of the trial wave function has a direct impact to the efficiency and accuracy of the simulations.
Multiscale Monte Carlo algorithms in statistical mechanics and quantum field theory
Energy Technology Data Exchange (ETDEWEB)
Lauwers, P G
1990-12-01
Conventional Monte Carlo simulation algorithms for models in statistical mechanics and quantum field theory are afflicted by problems caused by their locality. They become highly inefficient if investigations of critical or nearly-critical systems, i.e., systems with important large scale phenomena, are undertaken. We present two types of multiscale approaches that alleveate problems of this kind: Stochastic cluster algorithms and multigrid Monte Carlo simulation algorithms. Another formidable computational problem in simulations of phenomenologically relevant field theories with fermions is the need for frequently inverting the Dirac operator. This inversion can be accelerated considerably by means of deterministic multigrid methods, very similar to the ones used for the numerical solution of differential equations. (orig.).
Fundamental Structure of Loop Quantum Gravity
Han, Muxin; Ma, Yongge; Huang, Weiming
In the recent twenty years, loop quantum gravity, a background independent approach to unify general relativity and quantum mechanics, has been widely investigated. The aim of loop quantum gravity is to construct a mathematically rigorous, background independent, non-perturbative quantum theory for a Lorentzian gravitational field on a four-dimensional manifold. In the approach, the principles of quantum mechanics are combined with those of general relativity naturally. Such a combination provides us a picture of, so-called, quantum Riemannian geometry, which is discrete on the fundamental scale. Imposing the quantum constraints in analogy from the classical ones, the quantum dynamics of gravity is being studied as one of the most important issues in loop quantum gravity. On the other hand, the semi-classical analysis is being carried out to test the classical limit of the quantum theory. In this review, the fundamental structure of loop quantum gravity is presented pedagogically. Our main aim is to help non-experts to understand the motivations, basic structures, as well as general results. It may also be beneficial to practitioners to gain insights from different perspectives on the theory. We will focus on the theoretical framework itself, rather than its applications, and do our best to write it in modern and precise langauge while keeping the presentation accessible for beginners. After reviewing the classical connection dynamical formalism of general relativity, as a foundation, the construction of the kinematical Ashtekar-Isham-Lewandowski representation is introduced in the content of quantum kinematics. The algebraic structure of quantum kinematics is also discussed. In the content of quantum dynamics, we mainly introduce the construction of a Hamiltonian constraint operator and the master constraint project. At last, some applications and recent advances are outlined. It should be noted that this strategy of quantizing gravity can also be extended to
Probabilistic structure of quantum theory
International Nuclear Information System (INIS)
Burzynski, A.
1989-01-01
The fundamental ideas of quantum theory are presented. It is shown that two approaches to quantum theory: Heisenberg's matrix mechanics and Schroedinger's wave mechanics, can be formulated by means of the theory of operators in Hilbert space. Some remarks on Hilbert spaces, diadic and projection operators are done. States, probabilities and observables of quantum systems are discussed and time evolution of quantum states is analysed. Some remarks on two-component systems and symmetries are given. 21 refs. (M.F.W.)
Understanding and improving the efficiency of full configuration interaction quantum Monte Carlo.
Vigor, W A; Spencer, J S; Bearpark, M J; Thom, A J W
2016-03-07
Within full configuration interaction quantum Monte Carlo, we investigate how the statistical error behaves as a function of the parameters which control the stochastic sampling. We define the inefficiency as a measure of the statistical error per particle sampling the space and per time step and show there is a sizeable parameter regime where this is minimised. We find that this inefficiency increases sublinearly with Hilbert space size and can be reduced by localising the canonical Hartree-Fock molecular orbitals, suggesting that the choice of basis impacts the method beyond that of the sign problem.
Understanding and improving the efficiency of full configuration interaction quantum Monte Carlo
Energy Technology Data Exchange (ETDEWEB)
Vigor, W. A.; Bearpark, M. J. [Department of Chemistry, Imperial College London, Exhibition Road, London SW7 2AZ (United Kingdom); Spencer, J. S. [Department of Physics, Imperial College London, Exhibition Road, London SW7 2AZ (United Kingdom); Department of Materials, Imperial College London, Exhibition Road, London SW7 2AZ (United Kingdom); Thom, A. J. W. [Department of Chemistry, Imperial College London, Exhibition Road, London SW7 2AZ (United Kingdom); University Chemical Laboratory, Lensfield Road, Cambridge CB2 1EW (United Kingdom)
2016-03-07
Within full configuration interaction quantum Monte Carlo, we investigate how the statistical error behaves as a function of the parameters which control the stochastic sampling. We define the inefficiency as a measure of the statistical error per particle sampling the space and per time step and show there is a sizeable parameter regime where this is minimised. We find that this inefficiency increases sublinearly with Hilbert space size and can be reduced by localising the canonical Hartree–Fock molecular orbitals, suggesting that the choice of basis impacts the method beyond that of the sign problem.
A study of potential energy curves from the model space quantum Monte Carlo method
Energy Technology Data Exchange (ETDEWEB)
Ohtsuka, Yuhki; Ten-no, Seiichiro, E-mail: tenno@cs.kobe-u.ac.jp [Department of Computational Sciences, Graduate School of System Informatics, Kobe University, Nada-ku, Kobe 657-8501 (Japan)
2015-12-07
We report on the first application of the model space quantum Monte Carlo (MSQMC) to potential energy curves (PECs) for the excited states of C{sub 2}, N{sub 2}, and O{sub 2} to validate the applicability of the method. A parallel MSQMC code is implemented with the initiator approximation to enable efficient sampling. The PECs of MSQMC for various excited and ionized states are compared with those from the Rydberg-Klein-Rees and full configuration interaction methods. The results indicate the usefulness of MSQMC for precise PECs in a wide range obviating problems concerning quasi-degeneracy.
Alfè, D; Bartók, A P; Csányi, G; Gillan, M J
2013-06-14
We show the feasibility of using quantum Monte Carlo (QMC) to compute benchmark energies for configuration samples of thermal-equilibrium water clusters and the bulk liquid containing up to 64 molecules. Evidence that the accuracy of these benchmarks approaches that of basis-set converged coupled-cluster calculations is noted. We illustrate the usefulness of the benchmarks by using them to analyze the errors of the popular BLYP approximation of density functional theory (DFT). The results indicate the possibility of using QMC as a routine tool for analyzing DFT errors for non-covalent bonding in many types of condensed-phase molecular system.
Ab initio molecular dynamics simulation of liquid water by quantum Monte Carlo
International Nuclear Information System (INIS)
Zen, Andrea; Luo, Ye; Mazzola, Guglielmo; Sorella, Sandro; Guidoni, Leonardo
2015-01-01
Although liquid water is ubiquitous in chemical reactions at roots of life and climate on the earth, the prediction of its properties by high-level ab initio molecular dynamics simulations still represents a formidable task for quantum chemistry. In this article, we present a room temperature simulation of liquid water based on the potential energy surface obtained by a many-body wave function through quantum Monte Carlo (QMC) methods. The simulated properties are in good agreement with recent neutron scattering and X-ray experiments, particularly concerning the position of the oxygen-oxygen peak in the radial distribution function, at variance of previous density functional theory attempts. Given the excellent performances of QMC on large scale supercomputers, this work opens new perspectives for predictive and reliable ab initio simulations of complex chemical systems
Umari, P; Marzari, Nicola
2009-09-07
We calculate the linear and nonlinear susceptibilities of periodic longitudinal chains of hydrogen dimers with different bond-length alternations using a diffusion quantum Monte Carlo approach. These quantities are derived from the changes in electronic polarization as a function of applied finite electric field--an approach we recently introduced and made possible by the use of a Berry-phase, many-body electric-enthalpy functional. Calculated susceptibilities and hypersusceptibilities are found to be in excellent agreement with the best estimates available from quantum chemistry--usually extrapolations to the infinite-chain limit of calculations for chains of finite length. It is found that while exchange effects dominate the proper description of the susceptibilities, second hypersusceptibilities are greatly affected by electronic correlations. We also assess how different approximations to the nodal surface of the many-body wave function affect the accuracy of the calculated susceptibilities.
International Nuclear Information System (INIS)
Shin, Hyeondeok; Lee, Hoonkyung; Heinonen, Olle; Benali, Anouar; Kwon, Yongkyung
2017-01-01
α-graphyne is a two-dimensional sheet of sp-sp2 hybridized carbon atoms in a honeycomb lattice. While the geometrical structure is similar to that of graphene, the hybridized triple bonds give rise to electronic structure that is different from that of graphene. Similar to graphene, α-graphyne can be stacked in bilayers with two stable configurations, but the different stackings have very different electronic structures: one is predicted to have gapless parabolic bands and the other a tunable bandgap which is attractive for applications. In order to realize applications, it is crucial to understand which stacking is more stable. This is difficult to model, as the stability is a result of weak interlayer van der Waals interactions which are not well captured by density functional theory (DFT). We have used quantum Monte Carlo simulations that accurately include van der Waals interactions to calculate the interlayer binding energy of bilayer graphyne and to determine its most stable stacking mode. Our results show that inter-layer bindings of sp- and sp2-bonded carbon networks are significantly underestimated in a Kohn-Sham DFT approach, even with an exchange-correlation potential corrected to include, in some approximation, van der Waals interactions. Finally, our quantum Monte Carlo calculations reveal that the interlayer binding energy difference between the two stacking modes is only 0.9(4) eV/atom. From this we conclude that the two stable stacking modes of bilayer α-graphyne are almost degenerate with each other, and both will occur with about the same probability at room temperature unless there is a synthesis path that prefers one stacking over the other.
Interpreting Quantum Logic as a Pragmatic Structure
Garola, Claudio
2017-12-01
Many scholars maintain that the language of quantum mechanics introduces a quantum notion of truth which is formalized by (standard, sharp) quantum logic and is incompatible with the classical (Tarskian) notion of truth. We show that quantum logic can be identified (up to an equivalence relation) with a fragment of a pragmatic language LGP of assertive formulas, that are justified or unjustified rather than trueor false. Quantum logic can then be interpreted as an algebraic structure that formalizes properties of the notion of empirical justification according to quantum mechanics rather than properties of a quantum notion of truth. This conclusion agrees with a general integrationist perspective that interprets nonstandard logics as theories of metalinguistic notions different from truth, thus avoiding incompatibility with classical notions and preserving the globality of logic.
A Field-Theoretical Approach to the P vs. NP Problem via the Phase Sign of Quantum Monte Carlo
Directory of Open Access Journals (Sweden)
Andrei T. Patrascu
2017-10-01
Full Text Available I present here a new method that allows the introduction of a discrete auxiliary symmetry in a theory in such a way that the eigenvalue spectrum of the fermion functional determinant is made up of complex conjugated pairs. The method implies a particular way of introducing and integrating over auxiliary fields related to a set of artificial shift symmetries. Gauge fixing the artificial continuous shift symmetries in the direct and dual sectors leads to the appearance of direct and dual Becchi–Rouet–Stora–Tyutin (BRST-type global symmetries and of a symplectic structure over the field space. Such a method may allow the extension of the applicability of quantum Monte Carlo methods to some problems plagued by the fermionic sign problem.
Kohn-Sham orbitals and potentials from quantum Monte Carlo molecular densities
International Nuclear Information System (INIS)
Varsano, Daniele; Barborini, Matteo; Guidoni, Leonardo
2014-01-01
In this work we show the possibility to extract Kohn-Sham orbitals, orbital energies, and exchange correlation potentials from accurate Quantum Monte Carlo (QMC) densities for atoms (He, Be, Ne) and molecules (H 2 , Be 2 , H 2 O, and C 2 H 4 ). The Variational Monte Carlo (VMC) densities based on accurate Jastrow Antisymmetrised Geminal Power wave functions are calculated through different estimators. Using these reference densities, we extract the Kohn-Sham quantities with the method developed by Zhao, Morrison, and Parr (ZMP) [Phys. Rev. A 50, 2138 (1994)]. We compare these extracted quantities with those obtained form CISD densities and with other data reported in the literature, finding a good agreement between VMC and other high-level quantum chemistry methods. Our results demonstrate the applicability of the ZMP procedure to QMC molecular densities, that can be used for the testing and development of improved functionals and for the implementation of embedding schemes based on QMC and Density Functional Theory
Ubiquitous quantum structure. From psychology to finance
International Nuclear Information System (INIS)
Khrennikov, Andrei
2010-01-01
Quantum-like structure is present practically everywhere. Quantum-like (QL) models, i.e. models based on the mathematical formalism of quantum mechanics and its generalizations can be successfully applied to cognitive science, psychology, genetics, economics, finances, and game theory. This book is not about quantum mechanics as a physical theory. The short review of quantum postulates is therefore mainly of historical value: quantum mechanics is just the first example of the successful application of non-Kolmogorov probabilities, the first step towards a contextual probabilistic description of natural, biological, psychological, social, economical or financial phenomena. A general contextual probabilistic model (Vaexjoemodel) is presented. It can be used for describing probabilities in both quantum and classical (statistical) mechanics as well as in the above mentioned phenomena. This model can be represented in a quantum-like way, namely, in complex and more general Hilbert spaces. In this way quantum probability is totally demystified: Born's representation of quantum probabilities by complex probability amplitudes, wave functions, is simply a special representation of this type. (orig.)
Ubiquitous quantum structure. From psychology to finance
Energy Technology Data Exchange (ETDEWEB)
Khrennikov, Andrei [University of Vaexjoe (Sweden). International Center for Mathematical Modeling in Physics and Cognitive Science
2010-07-01
Quantum-like structure is present practically everywhere. Quantum-like (QL) models, i.e. models based on the mathematical formalism of quantum mechanics and its generalizations can be successfully applied to cognitive science, psychology, genetics, economics, finances, and game theory. This book is not about quantum mechanics as a physical theory. The short review of quantum postulates is therefore mainly of historical value: quantum mechanics is just the first example of the successful application of non-Kolmogorov probabilities, the first step towards a contextual probabilistic description of natural, biological, psychological, social, economical or financial phenomena. A general contextual probabilistic model (Vaexjoemodel) is presented. It can be used for describing probabilities in both quantum and classical (statistical) mechanics as well as in the above mentioned phenomena. This model can be represented in a quantum-like way, namely, in complex and more general Hilbert spaces. In this way quantum probability is totally demystified: Born's representation of quantum probabilities by complex probability amplitudes, wave functions, is simply a special representation of this type. (orig.)
International Nuclear Information System (INIS)
Bauer, Thilo; Jäger, Christof M.; Jordan, Meredith J. T.; Clark, Timothy
2015-01-01
We have developed a multi-agent quantum Monte Carlo model to describe the spatial dynamics of multiple majority charge carriers during conduction of electric current in the channel of organic field-effect transistors. The charge carriers are treated by a neglect of diatomic differential overlap Hamiltonian using a lattice of hydrogen-like basis functions. The local ionization energy and local electron affinity defined previously map the bulk structure of the transistor channel to external potentials for the simulations of electron- and hole-conduction, respectively. The model is designed without a specific charge-transport mechanism like hopping- or band-transport in mind and does not arbitrarily localize charge. An electrode model allows dynamic injection and depletion of charge carriers according to source-drain voltage. The field-effect is modeled by using the source-gate voltage in a Metropolis-like acceptance criterion. Although the current cannot be calculated because the simulations have no time axis, using the number of Monte Carlo moves as pseudo-time gives results that resemble experimental I/V curves
Energy Technology Data Exchange (ETDEWEB)
Bauer, Thilo; Jäger, Christof M. [Department of Chemistry and Pharmacy, Computer-Chemistry-Center and Interdisciplinary Center for Molecular Materials, Friedrich-Alexander-Universität Erlangen-Nürnberg, Nägelsbachstrasse 25, 91052 Erlangen (Germany); Jordan, Meredith J. T. [School of Chemistry, University of Sydney, Sydney, NSW 2006 (Australia); Clark, Timothy, E-mail: tim.clark@fau.de [Department of Chemistry and Pharmacy, Computer-Chemistry-Center and Interdisciplinary Center for Molecular Materials, Friedrich-Alexander-Universität Erlangen-Nürnberg, Nägelsbachstrasse 25, 91052 Erlangen (Germany); Centre for Molecular Design, University of Portsmouth, Portsmouth PO1 2DY (United Kingdom)
2015-07-28
We have developed a multi-agent quantum Monte Carlo model to describe the spatial dynamics of multiple majority charge carriers during conduction of electric current in the channel of organic field-effect transistors. The charge carriers are treated by a neglect of diatomic differential overlap Hamiltonian using a lattice of hydrogen-like basis functions. The local ionization energy and local electron affinity defined previously map the bulk structure of the transistor channel to external potentials for the simulations of electron- and hole-conduction, respectively. The model is designed without a specific charge-transport mechanism like hopping- or band-transport in mind and does not arbitrarily localize charge. An electrode model allows dynamic injection and depletion of charge carriers according to source-drain voltage. The field-effect is modeled by using the source-gate voltage in a Metropolis-like acceptance criterion. Although the current cannot be calculated because the simulations have no time axis, using the number of Monte Carlo moves as pseudo-time gives results that resemble experimental I/V curves.
Scaling analysis and instantons for thermally assisted tunneling and quantum Monte Carlo simulations
Jiang, Zhang; Smelyanskiy, Vadim N.; Isakov, Sergei V.; Boixo, Sergio; Mazzola, Guglielmo; Troyer, Matthias; Neven, Hartmut
2017-01-01
We develop an instantonic calculus to derive an analytical expression for the thermally assisted tunneling decay rate of a metastable state in a fully connected quantum spin model. The tunneling decay problem can be mapped onto the Kramers escape problem of a classical random dynamical field. This dynamical field is simulated efficiently by path-integral quantum Monte Carlo (QMC). We show analytically that the exponential scaling with the number of spins of the thermally assisted quantum tunneling rate and the escape rate of the QMC process are identical. We relate this effect to the existence of a dominant instantonic tunneling path. The instanton trajectory is described by nonlinear dynamical mean-field theory equations for a single-site magnetization vector, which we solve exactly. Finally, we derive scaling relations for the "spiky" barrier shape when the spin tunneling and QMC rates scale polynomially with the number of spins N while a purely classical over-the-barrier activation rate scales exponentially with N .
Electron conductance in curved quantum structures
DEFF Research Database (Denmark)
Willatzen, Morten; Gravesen, Jens
2010-01-01
is computationally fast and provides direct (geometrical) parameter insight as regards the determination of the electron transmission coefficient. We present, as a case study, calculations of the electron conductivity of a helically shaped quantum-wire structure and discuss the influence of the quantum......A differential-geometry analysis is employed to investigate the transmission of electrons through a curved quantum-wire structure. Although the problem is a three-dimensional spatial problem, the Schrodinger equation can be separated into three general coordinates. Hence, the proposed method...
Floris, F.; Filippi, Claudia; Amovilli, C.
2012-01-01
We present density functional theory (DFT) and quantum Monte Carlo (QMC) calculations of the glutamic acid and glutamate ion in vacuo and in various dielectric continuum media within the polarizable continuum model (PCM). In DFT, we employ the integral equation formalism variant of PCM while, in
Fracchia, F.; Filippi, Claudia; Amovilli, C.
2014-01-01
We present here several novel features of our recently proposed Jastrow linear generalized valence bond (J-LGVB) wave functions, which allow a consistently accurate description of complex potential energy surfaces (PES) of medium-large systems within quantum Monte Carlo (QMC). In particular, we
Directory of Open Access Journals (Sweden)
David J. Luitz, Nicolas Laflorencie
2017-03-01
Full Text Available Using quantum Monte Carlo simulations, we compute the participation (Shannon-R\\'enyi entropies for groundstate wave functions of Heisenberg antiferromagnets for one-dimensional (line subsystems of length $L$ embedded in two-dimensional ($L\\times L$ square lattices. We also study the line entropy at finite temperature, i.e. of the diagonal elements of the density matrix, for three-dimensional ($L\\times L\\times L$ cubic lattices. The breaking of SU(2 symmetry is clearly captured by a universal logarithmic scaling term $l_q\\ln L$ in the R\\'enyi entropies, in good agreement with the recent field-theory results of Misguish, Pasquier and Oshikawa [arXiv:1607.02465]. We also study the dependence of the log prefactor $l_q$ on the R\\'enyi index $q$ for which a transition is detected at $q_c\\simeq 1$.
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.
Constrained-path quantum Monte Carlo approach for non-yrast states within the shell model
Energy Technology Data Exchange (ETDEWEB)
Bonnard, J. [INFN, Sezione di Padova, Padova (Italy); LPC Caen, ENSICAEN, Universite de Caen, CNRS/IN2P3, Caen (France); Juillet, O. [LPC Caen, ENSICAEN, Universite de Caen, CNRS/IN2P3, Caen (France)
2016-04-15
The present paper intends to present an extension of the constrained-path quantum Monte Carlo approach allowing to reconstruct non-yrast states in order to reach the complete spectroscopy of nuclei within the interacting shell model. As in the yrast case studied in a previous work, the formalism involves a variational symmetry-restored wave function assuming two central roles. First, it guides the underlying Brownian motion to improve the efficiency of the sampling. Second, it constrains the stochastic paths according to the phaseless approximation to control sign or phase problems that usually plague fermionic QMC simulations. Proof-of-principle results in the sd valence space are reported. They prove the ability of the scheme to offer remarkably accurate binding energies for both even- and odd-mass nuclei irrespective of the considered interaction. (orig.)
Note: A pure-sampling quantum Monte Carlo algorithm with independent Metropolis
Energy Technology Data Exchange (ETDEWEB)
Vrbik, Jan [Department of Mathematics, Brock University, St. Catharines, Ontario L2S 3A1 (Canada); Ospadov, Egor; Rothstein, Stuart M., E-mail: srothstein@brocku.ca [Department of Physics, Brock University, St. Catharines, Ontario L2S 3A1 (Canada)
2016-07-14
Recently, Ospadov and Rothstein published a pure-sampling quantum Monte Carlo algorithm (PSQMC) that features an auxiliary Path Z that connects the midpoints of the current and proposed Paths X and Y, respectively. When sufficiently long, Path Z provides statistical independence of Paths X and Y. Under those conditions, the Metropolis decision used in PSQMC is done without any approximation, i.e., not requiring microscopic reversibility and without having to introduce any G(x → x′; τ) factors into its decision function. This is a unique feature that contrasts with all competing reptation algorithms in the literature. An example illustrates that dependence of Paths X and Y has adverse consequences for pure sampling.
Note: A pure-sampling quantum Monte Carlo algorithm with independent Metropolis
International Nuclear Information System (INIS)
Vrbik, Jan; Ospadov, Egor; Rothstein, Stuart M.
2016-01-01
Recently, Ospadov and Rothstein published a pure-sampling quantum Monte Carlo algorithm (PSQMC) that features an auxiliary Path Z that connects the midpoints of the current and proposed Paths X and Y, respectively. When sufficiently long, Path Z provides statistical independence of Paths X and Y. Under those conditions, the Metropolis decision used in PSQMC is done without any approximation, i.e., not requiring microscopic reversibility and without having to introduce any G(x → x′; τ) factors into its decision function. This is a unique feature that contrasts with all competing reptation algorithms in the literature. An example illustrates that dependence of Paths X and Y has adverse consequences for pure sampling.
Simple formalism for efficient derivatives and multi-determinant expansions in quantum Monte Carlo
Energy Technology Data Exchange (ETDEWEB)
Filippi, Claudia, E-mail: c.filippi@utwente.nl [MESA+ Institute for Nanotechnology, University of Twente, P.O. Box 217, 7500 AE Enschede (Netherlands); Assaraf, Roland, E-mail: assaraf@lct.jussieu.fr [Sorbonne Universités, UPMC Univ Paris 06, CNRS, Laboratoire de Chimie Théorique CC 137-4, place Jussieu F-75252 Paris Cedex 05 (France); Moroni, Saverio, E-mail: moroni@democritos.it [CNR-IOM DEMOCRITOS, Istituto Officina dei Materiali, and SISSA Scuola Internazionale Superiore di Studi Avanzati, Via Bonomea 265, I-34136 Trieste (Italy)
2016-05-21
We present a simple and general formalism to compute efficiently the derivatives of a multi-determinant Jastrow-Slater wave function, the local energy, the interatomic forces, and similar quantities needed in quantum Monte Carlo. Through a straightforward manipulation of matrices evaluated on the occupied and virtual orbitals, we obtain an efficiency equivalent to algorithmic differentiation in the computation of the interatomic forces and the optimization of the orbital parameters. Furthermore, for a large multi-determinant expansion, the significant computational gain afforded by a recently introduced table method is here extended to the local value of any one-body operator and to its derivatives, in both all-electron and pseudopotential calculations.
Phase Transition between Black and Blue Phosphorenes: A Quantum Monte Carlo Study
Li, Lesheng; Yao, Yi; Reeves, Kyle; Kanai, Yosuke
Phase transition of the more common black phosphorene to blue phosphorene is of great interest because they are predicted to exhibit unique electronic and optical properties. However, these two phases are predicted to be separated by a rather large energy barrier. In this work, we study the transition pathway between black and blue phosphorenes by using the variable cell nudge elastic band method combined with density functional theory calculation. We show how diffusion quantum Monte Carlo method can be used for determining the energetics of the phase transition and demonstrate the use of two approaches for removing finite-size errors. Finally, we predict how applied stress can be used to control the energetic balance between these two different phases of phosphorene.
An excited-state approach within full configuration interaction quantum Monte Carlo
International Nuclear Information System (INIS)
Blunt, N. S.; Smart, Simon D.; Booth, George H.; Alavi, Ali
2015-01-01
We present a new approach to calculate excited states with the full configuration interaction quantum Monte Carlo (FCIQMC) method. The approach uses a Gram-Schmidt procedure, instantaneously applied to the stochastically evolving distributions of walkers, to orthogonalize higher energy states against lower energy ones. It can thus be used to study several of the lowest-energy states of a system within the same symmetry. This additional step is particularly simple and computationally inexpensive, requiring only a small change to the underlying FCIQMC algorithm. No trial wave functions or partitioning of the space is needed. The approach should allow excited states to be studied for systems similar to those accessible to the ground-state method due to a comparable computational cost. As a first application, we consider the carbon dimer in basis sets up to quadruple-zeta quality and compare to existing results where available
Humeniuk, Stephan; Büchler, Hans Peter
2017-12-08
We present a method for computing the full probability distribution function of quadratic observables such as particle number or magnetization for the Fermi-Hubbard model within the framework of determinantal quantum Monte Carlo calculations. Especially in cold atom experiments with single-site resolution, such a full counting statistics can be obtained from repeated projective measurements. We demonstrate that the full counting statistics can provide important information on the size of preformed pairs. Furthermore, we compute the full counting statistics of the staggered magnetization in the repulsive Hubbard model at half filling and find excellent agreement with recent experimental results. We show that current experiments are capable of probing the difference between the Hubbard model and the limiting Heisenberg model.
Size and diluted magnetic properties of diamond shaped graphene quantum dots: Monte Carlo study
Masrour, R.; Jabar, A.
2018-05-01
The magnetic properties of diamond shaped graphene quantum dots have been investigated by varying their sizes with the Monte Carlo simulation. The magnetizations and magnetic susceptibilities have been studied with dilutions x (magnetic atom), several sizes L (carbon atom) and exchange interaction J between the magnetic atoms. The all magnetic susceptibilities have been situated at the transitions temperatures of each parameters. The obtained values increase when increases the values of x, L and J. The effect of exchanges interactions and crystal field on the magnetization has been discussed. The magnetic hysteresis cycles for several dilutions x, sizes L, exchange interactions J and temperatures T. The magnetic coercive increases with increasing the exchange interactions and decreases when the temperatures values increasing.
Derian, R; Tokár, K; Somogyi, B; Gali, Á; Štich, I
2017-12-12
We present a time-dependent density functional theory (TDDFT) study of the optical gaps of light-emitting nanomaterials, namely, pristine and heavily B- and P-codoped silicon crystalline nanoparticles. Twenty DFT exchange-correlation functionals sampled from the best currently available inventory such as hybrids and range-separated hybrids are benchmarked against ultra-accurate quantum Monte Carlo results on small model Si nanocrystals. Overall, the range-separated hybrids are found to perform best. The quality of the DFT gaps is correlated with the deviation from Koopmans' theorem as a possible quality guide. In addition to providing a generic test of the ability of TDDFT to describe optical properties of silicon crystalline nanoparticles, the results also open up a route to benchmark-quality DFT studies of nanoparticle sizes approaching those studied experimentally.
On static triplet structures in fluids with quantum behavior
Sesé, Luis M.
2018-03-01
The problem of the equilibrium triplet structures in fluids with quantum behavior is discussed. Theoretical questions of interest to the real space structures are addressed by studying the three types of structures that can be determined via path integrals (instantaneous, centroid, and total thermalized-continuous linear response). The cases of liquid para-H2 and liquid neon on their crystallization lines are examined with path-integral Monte Carlo simulations, the focus being on the instantaneous and the centroid triplet functions (equilateral and isosceles configurations). To analyze the results further, two standard closures, Kirkwood superposition and Jackson-Feenberg convolution, are utilized. In addition, some pilot calculations with path integrals and closures of the instantaneous triplet structure factor of liquid para-H2 are also carried out for the equilateral components. Triplet structural regularities connected to the pair radial structures are identified, a remarkable usefulness of the closures employed is observed (e.g., triplet spatial functions for medium-long distances, triplet structure factors for medium k wave numbers), and physical insight into the role of pair correlations near quantum crystallization is gained.
Adiabatic quantum search algorithm for structured problems
International Nuclear Information System (INIS)
Roland, Jeremie; Cerf, Nicolas J.
2003-01-01
The study of quantum computation has been motivated by the hope of finding efficient quantum algorithms for solving classically hard problems. In this context, quantum algorithms by local adiabatic evolution have been shown to solve an unstructured search problem with a quadratic speedup over a classical search, just as Grover's algorithm. In this paper, we study how the structure of the search problem may be exploited to further improve the efficiency of these quantum adiabatic algorithms. We show that by nesting a partial search over a reduced set of variables into a global search, it is possible to devise quantum adiabatic algorithms with a complexity that, although still exponential, grows with a reduced order in the problem size
Quantum Monte Carlo study of the singlet-triplet transition in ethylene
International Nuclear Information System (INIS)
El Akramine, Ouafae; Kollias, Alexander C.; Lester, William A. Jr.
2003-01-01
A theoretical study is reported of the transition between the ground state ( 1 A g ) and the lowest triplet state (1 3 B 1u ) of ethylene based on the diffusion Monte Carlo (DMC) variant of the quantum Monte Carlo method. Using DMC trial functions constructed from Hartree-Fock, complete active space self-consistent field and multi-configuration self-consistent field wave functions, we have computed the atomization energy and the heat of formation of both states, and adiabatic and vertical energy differences between these states using both all-electron and effective core potential DMC. The ground state atomization energy and heat of formation are found to agree with experiment to within the error bounds of the computation and experiment. Predictions by DMC of the triplet state atomization energy and heat of formation are presented. The adiabatic singlet-triplet energy difference is found to differ by 5 kcal/mol from the value obtained in a recent photodissociation experiment
Quantum Monte Carlo simulations of the Fermi-polaron problem and bosons with Gaussian interactions
Energy Technology Data Exchange (ETDEWEB)
Kroiss, Peter Michael
2017-02-01
This thesis deals with the application of current Quantum Monte Carlo algorithms to many-body systems of fermionic and bosonic species. The first part applies the diagrammatic Monte Carlo method to the Fermi polaron problem, a system of an impurity interacting resonantly with a homogeneous Fermi bath. It is numerically shown that the three particle-hole diagrams do not contribute significantly to the final answer in a quasi-two-dimensional setup, thus demonstrating a nearly perfect destructive interference of contributions in subspaces with higher-order particle-hole lines. Consequently, for strong-enough confinement in the third direction, the transition between the polaron and the molecule ground state is found to be in good agreement with the pure two-dimensional case and agrees very well with the one found by the wave-function approach in the two-particle-hole subspace. In three-dimensional Fermi-polaron systems with mass imbalance of impurity and bath atoms, polaron energy and quasiparticle residue can be accurately determined over a broad range of impurity masses. Furthermore, the spectral function of an imbalanced polaron demonstrates the stability of the quasiparticle and also allows us to locate the repulsive polaron as an excited state. The quantitative exactness of two-particle-hole wave functions is investigated, resulting in a relative lowering of polaronic energies in the mass-imbalance phase diagram. Tan's contact coefficient for the mass-balanced polaron system is found to be in good agreement with variational methods. Mass-imbalanced systems can be studied experimentally by ultracold atom mixtures such as {sup 6}Li-{sup 40}K. In the second part of the thesis, the ground state of a two-dimensional system of Bose particles of spin zero, interacting via a repulsive Gaussian-Core potential, is investigated by means of path integral Monte Carlo simulations. The quantum phase diagram is qualitatively identical to that of two-dimensional Yukawa
Monte-Carlo simulation of dispersion fuel meat structure
International Nuclear Information System (INIS)
Xing Zhonghu; Ying Shihao
2003-01-01
Under the irradiation conditions in research reactors, the inter-diffusion occurs at the fuel particle and matrix interfaces of U 3 Si 2 -Al dispersion fuel. Because of the inter-diffusion reaction, the U 3 Al 7 Si 2 layer is formed around each U 3 Si 2 particle. The layer thickness grows up with irradiation duration and fission density. The formation of resultant layer causes the consumption of U 3 Si 2 fuel and aluminum matrix. This process leads to the evolution of geometrical structure of fuel meat. According to the stochastic locations of particles in dispersion, the authors developed a simulation method for the evolution of the fuel meat structure by utilizing Monte-Carlo method. Every particle is characterized by its diameter and location. The parameters of meat structure include particle size distribution, as-fabricated fuel volume fraction, resultant layer thickness, layer volume fraction, U 3 Si 2 fuel volume fraction, aluminum volume fraction, contiguity probability and inter-linkage fraction of particles. Particularly for the dispersion with as-fabricated fuel volume fraction of 43% and particle sizes in a well-defined normal distribution, more than 13000 sampling particles are simulated in the meat volume of 6 mm x 6 mm x 0.5 mm. The meat structure parameters are calculated as functions of layer thickness in the range from 0-16 μm. (authors)
Fully accelerating quantum Monte Carlo simulations of real materials on GPU clusters
Esler, Kenneth
2011-03-01
Quantum Monte Carlo (QMC) has proved to be an invaluable tool for predicting the properties of matter from fundamental principles, combining very high accuracy with extreme parallel scalability. By solving the many-body Schrödinger equation through a stochastic projection, it achieves greater accuracy than mean-field methods and better scaling with system size than quantum chemical methods, enabling scientific discovery across a broad spectrum of disciplines. In recent years, graphics processing units (GPUs) have provided a high-performance and low-cost new approach to scientific computing, and GPU-based supercomputers are now among the fastest in the world. The multiple forms of parallelism afforded by QMC algorithms make the method an ideal candidate for acceleration in the many-core paradigm. We present the results of porting the QMCPACK code to run on GPU clusters using the NVIDIA CUDA platform. Using mixed precision on GPUs and MPI for intercommunication, we observe typical full-application speedups of approximately 10x to 15x relative to quad-core CPUs alone, while reproducing the double-precision CPU results within statistical error. We discuss the algorithm modifications necessary to achieve good performance on this heterogeneous architecture and present the results of applying our code to molecules and bulk materials. Supported by the U.S. DOE under Contract No. DOE-DE-FG05-08OR23336 and by the NSF under No. 0904572.
Deterministic flows of order-parameters in stochastic processes of quantum Monte Carlo method
International Nuclear Information System (INIS)
Inoue, Jun-ichi
2010-01-01
In terms of the stochastic process of quantum-mechanical version of Markov chain Monte Carlo method (the MCMC), we analytically derive macroscopically deterministic flow equations of order parameters such as spontaneous magnetization in infinite-range (d(= ∞)-dimensional) quantum spin systems. By means of the Trotter decomposition, we consider the transition probability of Glauber-type dynamics of microscopic states for the corresponding (d + 1)-dimensional classical system. Under the static approximation, differential equations with respect to macroscopic order parameters are explicitly obtained from the master equation that describes the microscopic-law. In the steady state, we show that the equations are identical to the saddle point equations for the equilibrium state of the same system. The equation for the dynamical Ising model is recovered in the classical limit. We also check the validity of the static approximation by making use of computer simulations for finite size systems and discuss several possible extensions of our approach to disordered spin systems for statistical-mechanical informatics. Especially, we shall use our procedure to evaluate the decoding process of Bayesian image restoration. With the assistance of the concept of dynamical replica theory (the DRT), we derive the zero-temperature flow equation of image restoration measure showing some 'non-monotonic' behaviour in its time evolution.
Khan, Hasan; Gazit, Snir; Randeria, Mohit; Trivedi, Nandini
The superconductor-insulator transition (SIT) in two dimensions is a paradigm for quantum criticality that has been observed experimentally in Josephson junction arrays, superconducting thin films, and cold atoms trapped in an optical lattice. The conventional picture of the transition is in terms of the condensation of bosonic degrees of freedom (Cooper pairs in superconductors). Interestingly, the transition has a dual description, where the insulating phase is a Bose condensate of vortices. We study the SIT numerically by means of a large-scale quantum Monte Carlo (QMC) simulation in the vortex representation. This provides direct access to both the boson and vortex degrees of freedom and allows us to numerically test the duality and quantify deviations from self-duality. Our main focus is on critical properties such as the vortex and the boson phase stiffness. We compare our results to previous studies in the bosonic representation. We acknowledge support from Grant DOE-BES DE-FG02-07ER46423 (HK, NT).
Three short distance structures from quantum algebras
International Nuclear Information System (INIS)
Kempf, A.
1997-01-01
Known results are reviewed and new results are given on three types of short distance structures of observables which typically appear in studies of quantum group related algebras. In particular, one of the short distance structures is shown to suggest a new mechanism for the introduction of internal symmetries
Data Structures in Classical and Quantum Computing
M.J. Fillinger (Max)
2013-01-01
textabstractThis survey summarizes several results about quantum computing related to (mostly static) data structures. First, we describe classical data structures for the set membership and the predecessor search problems: Perfect Hash tables for set membership by Fredman, Koml\\'{o}s and
Driver, K. P.; Cohen, R. E.; Wu, Z.; Militzer, B.; Ríos, P. L.; Towler, M. D.; Needs, R. J.; Wilkins, J. W.
2011-12-01
Silica (SiO2) is an abundant component of the Earth whose crystalline polymorphs play key roles in its structure and dynamics. First principle density functional theory (DFT) methods have often been used to accurately predict properties of silicates, but fundamental failures occur. Such failures occur even in silica, the simplest silicate, and understanding pure silica is a prerequisite to understanding the rocky part of the Earth. Here, we study silica with quantum Monte Carlo (QMC), which until now was not computationally possible for such complex materials, and find that QMC overcomes the failures of DFT. QMC is a benchmark method that does not rely on density functionals but rather explicitly treats the electrons and their interactions via a stochastic solution of Schrödinger's equation. Using ground-state QMC plus phonons within the quasiharmonic approximation of density functional perturbation theory, we obtain the thermal pressure and equations of state of silica phases up to Earth's core-mantle boundary. Our results provide the best constrained equations of state and phase boundaries available for silica. QMC indicates a transition to the dense α-PbO2 structure above the core-insulating D" layer, but the absence of a seismic signature suggests the transition does not contribute significantly to global seismic discontinuities in the lower mantle. However, the transition could still provide seismic signals from deeply subducted oceanic crust. We also find an accurate shear elastic constant for stishovite and its geophysically important softening with pressure.
Quantum integrals from coalgebra structure
International Nuclear Information System (INIS)
Post, S; Riglioni, D
2015-01-01
Quantum versions of the hydrogen atom and the harmonic oscillator are studied on non Euclidean spaces of dimension N. 2N−1 integrals, of arbitrary order, are constructed via a multi-dimensional version of the factorization method, thus confirming the conjecture of Riglioni (2013 J. Phys. A: Math. Theor. 46 265207). The systems are extended via coalgebra extension of sl(2) representations, although not all integrals are expressible in these generators. As an example, dimensional reduction is applied to four-dimensional systems to obtain extension and new proofs of the superintegrability of known families of Hamiltonians. (paper)
Ghersi, Dario; Parakh, Abhishek; Mezei, Mihaly
2017-12-05
Four pseudorandom number generators were compared with a physical, quantum-based random number generator using the NIST suite of statistical tests, which only the quantum-based random number generator could successfully pass. We then measured the effect of the five random number generators on various calculated properties in different Markov-chain Monte Carlo simulations. Two types of systems were tested: conformational sampling of a small molecule in aqueous solution and liquid methanol under constant temperature and pressure. The results show that poor quality pseudorandom number generators produce results that deviate significantly from those obtained with the quantum-based random number generator, particularly in the case of the small molecule in aqueous solution setup. In contrast, the widely used Mersenne Twister pseudorandom generator and a 64-bit Linear Congruential Generator with a scrambler produce results that are statistically indistinguishable from those obtained with the quantum-based random number generator. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.
A Monte Carlo track structure code for low energy protons
Endo, S; Nikjoo, H; Uehara, S; Hoshi, M; Ishikawa, M; Shizuma, K
2002-01-01
A code is described for simulation of protons (100 eV to 10 MeV) track structure in water vapor. The code simulates molecular interaction by interaction for the transport of primary ions and secondary electrons in the form of ionizations and excitations. When a low velocity ion collides with the atoms or molecules of a target, the ion may also capture or lose electrons. The probabilities for these processes are described by the quantity cross-section. Although proton track simulation at energies above Bragg peak (>0.3 MeV) has been achieved to a high degree of precision, simulations at energies near or below the Bragg peak have only been attempted recently because of the lack of relevant cross-section data. As the hydrogen atom has a different ionization cross-section from that of a proton, charge exchange processes need to be considered in order to calculate stopping power for low energy protons. In this paper, we have used state-of-the-art Monte Carlo track simulation techniques, in conjunction with the pub...
Haghighi Mood, Kaveh; Lüchow, Arne
2017-08-17
Diffusion quantum Monte Carlo calculations with partial and full optimization of the guide function are carried out for the dissociation of the FeS molecule. For the first time, quantum Monte Carlo orbital optimization for transition metal compounds is performed. It is demonstrated that energy optimization of the orbitals of a complete active space wave function in the presence of a Jastrow correlation function is required to obtain agreement with the experimental dissociation energy. Furthermore, it is shown that orbital optimization leads to a 5 Δ ground state, in agreement with experiments but in disagreement with other high-level ab initio wave function calculations which all predict a 5 Σ + ground state. The role of the Jastrow factor in DMC calculations with pseudopotentials is investigated. The results suggest that a large Jastrow factor may improve the DMC accuracy substantially at small additional cost.
Bandyopadhyay, Pradipta
2008-04-07
The efficiency of the two-surface monte carlo (TSMC) method depends on the closeness of the actual potential and the biasing potential used to propagate the system of interest. In this work, it is shown that by combining the basin hopping method with TSMC, the efficiency of the method can be increased by several folds. TSMC with basin hopping is used to generate quantum mechanical trajectory and large number of stationary points of water clusters.
Identifying Quantum Structures in the Ellsberg Paradox
Aerts, Diederik; Sozzo, Sandro; Tapia, Jocelyn
2014-10-01
Empirical evidence has confirmed that quantum effects occur frequently also outside the microscopic domain, while quantum structures satisfactorily model various situations in several areas of science, including biological, cognitive and social processes. In this paper, we elaborate a quantum mechanical model which faithfully describes the Ellsberg paradox in economics, showing that the mathematical formalism of quantum mechanics is capable to represent the ambiguity present in this kind of situations, because of the presence of contextuality. Then, we analyze the data collected in a concrete experiment we performed on the Ellsberg paradox and work out a complete representation of them in complex Hilbert space. We prove that the presence of quantum structure is genuine, that is, interference and superposition in a complex Hilbert space are really necessary to describe the conceptual situation presented by Ellsberg. Moreover, our approach sheds light on `ambiguity laden' decision processes in economics and decision theory, and allows to deal with different Ellsberg-type generalizations, e.g., the Machina paradox.
H + H2 reaction barrier: A fixed-node quantum Monte Carlo study
International Nuclear Information System (INIS)
Barnett, R.N.; Reynolds, P.J.; Lester, W.A. Jr.
1985-01-01
The classical barrier height for the H+H 2 exchange reaction, as well as the energies at two other points along the reaction path, are calculated using fixed-node quantum Monte Carlo (FNQMC). Several single-determinant importance functions are used at the saddle point in order to relate the quality of the importance function to the accuracy and precision of the final result. The computed barrier is an upper bound since the energy of H and of H 2 is obtained exactly by FNQMC. Our best upper bound (9.70 +- 0.13 kcal/mol) has a mean within 0.1 kcal/mol of the presumed exact value. This best bound is obtained with a single determinant, double-zeta basis importance function. Contrary to experience with expansion methods, it is found that an importance function with a basis set of near Hartree--Fock quality, as well as one derived from a spin-unrestricted SCF calculation, are among the least efficient and least accurate of the importance functions used. Specifically, a nodal surface appearing in the lowest energy molecular orbital in these functions apparently increases the FNQMC energy. The FNQMC energy at the two other points along the reaction path is found to agree with the most accurate CI results of Liu to within statistical error
Tubman, Norm; Whaley, Birgitta
The development of exponential scaling methods has seen great progress in tackling larger systems than previously thought possible. One such technique, full configuration interaction quantum Monte Carlo, allows exact diagonalization through stochastically sampling of determinants. The method derives its utility from the information in the matrix elements of the Hamiltonian, together with a stochastic projected wave function, which are used to explore the important parts of Hilbert space. However, a stochastic representation of the wave function is not required to search Hilbert space efficiently and new deterministic approaches have recently been shown to efficiently find the important parts of determinant space. We shall discuss the technique of Adaptive Sampling Configuration Interaction (ASCI) and the related heat-bath Configuration Interaction approach for ground state and excited state simulations. We will present several applications for strongly correlated Hamiltonians. This work was supported through the Scientific Discovery through Advanced Computing (SciDAC) program funded by the U.S. Department of Energy, Office of Science, Advanced Scientific Computing Research and Basic Energy Sciences.
International Nuclear Information System (INIS)
Scemama, Anthony; Caffarel, Michel; Oseret, Emmanuel; Jalby, William
2013-01-01
Various strategies to implement efficiently quantum Monte Carlo (QMC) simulations for large chemical systems are presented. These include: (i) the introduction of an efficient algorithm to calculate the computationally expensive Slater matrices. This novel scheme is based on the use of the highly localized character of atomic Gaussian basis functions (not the molecular orbitals as usually done), (ii) the possibility of keeping the memory footprint minimal, (iii) the important enhancement of single-core performance when efficient optimization tools are used, and (iv) the definition of a universal, dynamic, fault-tolerant, and load-balanced framework adapted to all kinds of computational platforms (massively parallel machines, clusters, or distributed grids). These strategies have been implemented in the QMC-Chem code developed at Toulouse and illustrated with numerical applications on small peptides of increasing sizes (158, 434, 1056, and 1731 electrons). Using 10-80 k computing cores of the Curie machine (GENCI-TGCC-CEA, France), QMC-Chem has been shown to be capable of running at the peta scale level, thus demonstrating that for this machine a large part of the peak performance can be achieved. Implementation of large-scale QMC simulations for future exa scale platforms with a comparable level of efficiency is expected to be feasible. (authors)
Kinetic energy classification and smoothing for compact B-spline basis sets in quantum Monte Carlo
Krogel, Jaron T.; Reboredo, Fernando A.
2018-01-01
Quantum Monte Carlo calculations of defect properties of transition metal oxides have become feasible in recent years due to increases in computing power. As the system size has grown, availability of on-node memory has become a limiting factor. Saving memory while minimizing computational cost is now a priority. The main growth in memory demand stems from the B-spline representation of the single particle orbitals, especially for heavier elements such as transition metals where semi-core states are present. Despite the associated memory costs, splines are computationally efficient. In this work, we explore alternatives to reduce the memory usage of splined orbitals without significantly affecting numerical fidelity or computational efficiency. We make use of the kinetic energy operator to both classify and smooth the occupied set of orbitals prior to splining. By using a partitioning scheme based on the per-orbital kinetic energy distributions, we show that memory savings of about 50% is possible for select transition metal oxide systems. For production supercells of practical interest, our scheme incurs a performance penalty of less than 5%.
A deterministic alternative to the full configuration interaction quantum Monte Carlo method
Energy Technology Data Exchange (ETDEWEB)
Tubman, Norm M.; Lee, Joonho; Takeshita, Tyler Y.; Head-Gordon, Martin; Whaley, K. Birgitta [University of California, Berkeley, Berkeley, California 94720 (United States)
2016-07-28
Development of exponentially scaling methods has seen great progress in tackling larger systems than previously thought possible. One such technique, full configuration interaction quantum Monte Carlo, is a useful algorithm that allows exact diagonalization through stochastically sampling determinants. The method derives its utility from the information in the matrix elements of the Hamiltonian, along with a stochastic projected wave function, to find the important parts of Hilbert space. However, the stochastic representation of the wave function is not required to search Hilbert space efficiently, and here we describe a highly efficient deterministic method that can achieve chemical accuracy for a wide range of systems, including the difficult Cr{sub 2} molecule. We demonstrate for systems like Cr{sub 2} that such calculations can be performed in just a few cpu hours which makes it one of the most efficient and accurate methods that can attain chemical accuracy for strongly correlated systems. In addition our method also allows efficient calculation of excited state energies, which we illustrate with benchmark results for the excited states of C{sub 2}.
International Nuclear Information System (INIS)
Thomas, Robert E.; Overy, Catherine; Opalka, Daniel; Alavi, Ali; Knowles, Peter J.; Booth, George H.
2015-01-01
Unbiased stochastic sampling of the one- and two-body reduced density matrices is achieved in full configuration interaction quantum Monte Carlo with the introduction of a second, “replica” ensemble of walkers, whose population evolves in imaginary time independently from the first and which entails only modest additional computational overheads. The matrices obtained from this approach are shown to be representative of full configuration-interaction quality and hence provide a realistic opportunity to achieve high-quality results for a range of properties whose operators do not necessarily commute with the Hamiltonian. A density-matrix formulated quasi-variational energy estimator having been already proposed and investigated, the present work extends the scope of the theory to take in studies of analytic nuclear forces, molecular dipole moments, and polarisabilities, with extensive comparison to exact results where possible. These new results confirm the suitability of the sampling technique and, where sufficiently large basis sets are available, achieve close agreement with experimental values, expanding the scope of the method to new areas of investigation
Auxiliary-field quantum Monte Carlo calculations of molecular systems with a Gaussian basis
International Nuclear Information System (INIS)
Al-Saidi, W.A.; Zhang Shiwei; Krakauer, Henry
2006-01-01
We extend the recently introduced phaseless auxiliary-field quantum Monte Carlo (QMC) approach to any single-particle basis and apply it to molecular systems with Gaussian basis sets. QMC methods in general scale favorably with the system size as a low power. A QMC approach with auxiliary fields, in principle, allows an exact solution of the Schroedinger equation in the chosen basis. However, the well-known sign/phase problem causes the statistical noise to increase exponentially. The phaseless method controls this problem by constraining the paths in the auxiliary-field path integrals with an approximate phase condition that depends on a trial wave function. In the present calculations, the trial wave function is a single Slater determinant from a Hartree-Fock calculation. The calculated all-electron total energies show typical systematic errors of no more than a few millihartrees compared to exact results. At equilibrium geometries in the molecules we studied, this accuracy is roughly comparable to that of coupled cluster with single and double excitations and with noniterative triples [CCSD(T)]. For stretched bonds in H 2 O, our method exhibits a better overall accuracy and a more uniform behavior than CCSD(T)
Quantum Monte Carlo simulations of Ti4 O7 Magnéli phase
Benali, Anouar; Shulenburger, Luke; Krogel, Jaron; Zhong, Xiaoliang; Kent, Paul; Heinonen, Olle
2015-03-01
Ti4O7 is ubiquitous in Ti-oxides. It has been extensively studied, both experimentally and theoretically in the past decades using multiple levels of theories, resulting in multiple diverse results. The latest DFT +SIC methods and state of the art HSE06 hybrid functionals even propose a new anti-ferromagnetic state at low temperature. Using Quantum Monte Carlo (QMC), as implemented in the QMCPACK simulation package, we investigated the electronic and magnetic properties of Ti4O7 at low (120K) and high (298K) temperatures and at different magnetic states. This research used resources of the Argonne Leadership Computing Facility at Argonne National Laboratory, which is supported by the Office of Science of the U.S. Department of Energy under contract DE-AC02-06CH11357. L.S, J.K and P.K were supported through Predictive Theory and Modeling for Materials and Chemical Science program by the Office of Basic Energy Sciences (BES), Department of Energy (DOE) Sandia National Laboratories is a multiprogram laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under Contract No. DE-AC04-94AL85000.
Study of Atoms and Molecules with Auxiliary-Field Quantum Monte Carlo
Purwanto, Wirawan; Suewattana, Malliga; Krakauer, Henry; Zhang, Shiwei; Walter, Eric J.
2006-03-01
We study the ground-state properties of second-row atoms and molecules using the phaseless auxiliary-field quantum Monte Carlo (AF QMC) method. This method projects the many-body ground state from a trial wave function by means of random walks in the Slater-determinant space. We use a single Slater-determinant trial wave function obtained from density-functional theory (DFT) or Hartree-Fock (HF) calculations. The calculations were done with a plane-wave basis and supercells with periodic boundary condition. We investigate the finite-size effects and the accuracy of pseudopotentials within DFT, HF, and AF QMC frameworks. Pseudopotentials generated from both LDA (OPIUM) and HF are employed. We find that the many-body QMC calculations show a greater sensitivity to the accuracy of the pseudopotentials. With reliable pseudopotentials, the ionization potentials and dissociation energies obtained using AF QMC are in excellent agreement with the experimental results. S. Zhang and H. Krakauer, Phys. Rev. Lett. 90, 136401 (2003) http://opium.sourceforge.net I. Ovcharenko, A. Aspuru-Guzik, and W. A. Lester, J. Chem. Phys. 114, 7790 (2001)
Bridging the gap between quantum Monte Carlo and F12-methods
Chinnamsetty, Sambasiva Rao; Luo, Hongjun; Hackbusch, Wolfgang; Flad, Heinz-Jürgen; Uschmajew, André
2012-06-01
Tensor product approximation of pair-correlation functions opens a new route from quantum Monte Carlo (QMC) to explicitly correlated F12 methods. Thereby one benefits from stochastic optimization techniques used in QMC to get optimal pair-correlation functions which typically recover more than 85% of the total correlation energy. Our approach incorporates, in particular, core and core-valence correlation which are poorly described by homogeneous and isotropic ansatz functions usually applied in F12 calculations. We demonstrate the performance of the tensor product approximation by applications to atoms and small molecules. It turns out that the canonical tensor format is especially suitable for the efficient computation of two- and three-electron integrals required by explicitly correlated methods. The algorithm uses a decomposition of three-electron integrals, originally introduced by Boys and Handy and further elaborated by Ten-no in his 3d numerical quadrature scheme, which enables efficient computations in the tensor format. Furthermore, our method includes the adaptive wavelet approximation of tensor components where convergence rates are given in the framework of best N-term approximation theory.
Bridging the gap between quantum Monte Carlo and F12-methods
International Nuclear Information System (INIS)
Chinnamsetty, Sambasiva Rao; Luo, Hongjun; Hackbusch, Wolfgang; Flad, Heinz-Jürgen; Uschmajew, André
2012-01-01
Graphical abstract: Tensor product approximation of pair-correlation functions: τ(x,y)≈∑ κ=1 κ u k (1) (x 1 ,y 1 )u k (2) (x 2 ,y 2 )u k (3) (x 3 ,y 3 ) Pair-correlation function τ(x,y)∣ ∣x·y∣=∣x∣∣y∣ of the He atom and corresponding tensor product approximation errors. Display Omitted - Abstract: Tensor product approximation of pair-correlation functions opens a new route from quantum Monte Carlo (QMC) to explicitly correlated F12 methods. Thereby one benefits from stochastic optimization techniques used in QMC to get optimal pair-correlation functions which typically recover more than 85% of the total correlation energy. Our approach incorporates, in particular, core and core-valence correlation which are poorly described by homogeneous and isotropic ansatz functions usually applied in F12 calculations. We demonstrate the performance of the tensor product approximation by applications to atoms and small molecules. It turns out that the canonical tensor format is especially suitable for the efficient computation of two- and three-electron integrals required by explicitly correlated methods. The algorithm uses a decomposition of three-electron integrals, originally introduced by Boys and Handy and further elaborated by Ten-no in his 3d numerical quadrature scheme, which enables efficient computations in the tensor format. Furthermore, our method includes the adaptive wavelet approximation of tensor components where convergence rates are given in the framework of best N-term approximation theory.
Magnitude of pseudopotential localization errors in fixed node diffusion quantum Monte Carlo.
Krogel, Jaron T; Kent, P R C
2017-06-28
Growth in computational resources has lead to the application of real space diffusion quantum Monte Carlo to increasingly heavy elements. Although generally assumed to be small, we find that when using standard techniques, the pseudopotential localization error can be large, on the order of an electron volt for an isolated cerium atom. We formally show that the localization error can be reduced to zero with improvements to the Jastrow factor alone, and we define a metric of Jastrow sensitivity that may be useful in the design of pseudopotentials. We employ an extrapolation scheme to extract the bare fixed node energy and estimate the localization error in both the locality approximation and the T-moves schemes for the Ce atom in charge states 3+ and 4+. The locality approximation exhibits the lowest Jastrow sensitivity and generally smaller localization errors than T-moves although the locality approximation energy approaches the localization free limit from above/below for the 3+/4+ charge state. We find that energy minimized Jastrow factors including three-body electron-electron-ion terms are the most effective at reducing the localization error for both the locality approximation and T-moves for the case of the Ce atom. Less complex or variance minimized Jastrows are generally less effective. Our results suggest that further improvements to Jastrow factors and trial wavefunction forms may be needed to reduce localization errors to chemical accuracy when medium core pseudopotentials are applied to heavy elements such as Ce.
The quantum structure of black holes
International Nuclear Information System (INIS)
Mathur, Samir D
2006-01-01
We give an elementary review of black holes in string theory. We discuss black hole entropy from string microstates and Hawking radiation from these states. We then review the structure of two-charge microstates and explore how 'fractionation' can lead to quantum effects over macroscopic length scales of the order of the horizon radius. (topical review)
Integrable structures in quantum field theory
International Nuclear Information System (INIS)
Negro, Stefano
2016-01-01
This review was born as notes for a lecture given at the Young Researchers Integrability School (YRIS) school on integrability in Durham, in the summer of 2015. It deals with a beautiful method, developed in the mid-nineties by Bazhanov, Lukyanov and Zamolodchikov and, as such, called BLZ. This method can be interpreted as a field theory version of the quantum inverse scattering, also known as the algebraic Bethe ansatz. Starting with the case of conformal field theories (CFTs) we show how to build the field theory analogues of commuting transfer T matrices and Baxter Q -operators of integrable lattice models. These objects contain the complete information of the integrable structure of the theory, viz. the integrals of motion, and can be used, as we will show, to derive the thermodynamic Bethe ansatz and nonlinear integral equations. This same method can be easily extended to the description of integrable structures of certain particular massive deformations of CFTs; these, in turn, can be described as quantum group reductions of the quantum sine-Gordon model and it is an easy step to include this last theory in the framework of BLZ approach. Finally we show an interesting and surprising connection of the BLZ structures with classical objects emerging from the study of classical integrable models via the inverse scattering transform method. This connection goes under the name of ODE/IM correspondence and we will present it for the specific case of quantum sine-Gordon model only. (topical review)
Logic and algebraic structures in quantum computing
Eskandarian, Ali; Harizanov, Valentina S
2016-01-01
Arising from a special session held at the 2010 North American Annual Meeting of the Association for Symbolic Logic, this volume is an international cross-disciplinary collaboration with contributions from leading experts exploring connections across their respective fields. Themes range from philosophical examination of the foundations of physics and quantum logic, to exploitations of the methods and structures of operator theory, category theory, and knot theory in an effort to gain insight into the fundamental questions in quantum theory and logic. The book will appeal to researchers and students working in related fields, including logicians, mathematicians, computer scientists, and physicists. A brief introduction provides essential background on quantum mechanics and category theory, which, together with a thematic selection of articles, may also serve as the basic material for a graduate course or seminar.
Quantum correlations and light localization in disordered nanophotonic structures
DEFF Research Database (Denmark)
Smolka, Stephan
This thesis reports results on quantum properties of light in multiple-scattering nano-structured materials. Spatial quantum correlations of photons are demonstrated experimentally that are induced by multiple scattering of squeezed light and of purely quantum origin. By varying the quantum state...
Field emission from finite barrier quantum structures
Energy Technology Data Exchange (ETDEWEB)
Biswas Sett, Shubhasree, E-mail: shubhasree24@gmail.com [The Institution of Engineers - India, 8, Gokhale Road, Kolkata 700 020 (India); Bose, Chayanika, E-mail: chayanikab@ieee.org [Electronics and Telecommunication Engg. Dept., Jadavpur University, Kolkata 700 032 (India)
2014-10-01
We study field emission from various finite barrier quasi-low dimensional structures, taking image force into account. To proceed, we first formulate an expression for field emission current density from a quantum dot. Transverse dimensions of the dot are then increased in turn, to obtain current densities respectively from quantum wire and quantum well with infinite potential energy barriers. To find out field emission from finite barrier structures, the above analysis is followed with a correction in the energy eigen values. In course, variations of field emission current density with strength of the applied electric field and structure dimensions are computed considering n-GaAs and n-GaAs/Al{sub x}Ga{sub 1−x}As as the semiconductor materials. In each case, the current density is found to increase exponentially with the applied field, while it oscillates with structure dimensions. The magnitude of the emission current is less when the image force is not considered, but retains the similar field dependence. In all cases, the field emission from infinite barrier structures exceeds those from respective finite barrier ones.
Many-Body Quantum Spin Dynamics with Monte Carlo Trajectories on a Discrete Phase Space
Directory of Open Access Journals (Sweden)
J. Schachenmayer
2015-02-01
Full Text Available Interacting spin systems are of fundamental relevance in different areas of physics, as well as in quantum information science and biology. These spin models represent the simplest, yet not fully understood, manifestation of quantum many-body systems. An important outstanding problem is the efficient numerical computation of dynamics in large spin systems. Here, we propose a new semiclassical method to study many-body spin dynamics in generic spin lattice models. The method is based on a discrete Monte Carlo sampling in phase space in the framework of the so-called truncated Wigner approximation. Comparisons with analytical and numerically exact calculations demonstrate the power of the technique. They show that it correctly reproduces the dynamics of one- and two-point correlations and spin squeezing at short times, thus capturing entanglement. Our results open the possibility to study the quantum dynamics accessible to recent experiments in regimes where other numerical methods are inapplicable.
Physics of Quantum Structures in Photovoltaic Devices
Raffaelle, Ryne P.; Andersen, John D.
2005-01-01
There has been considerable activity recently regarding the possibilities of using various nanostructures and nanomaterials to improve photovoltaic conversion of solar energy. Recent theoretical results indicate that dramatic improvements in device efficiency may be attainable through the use of three-dimensional arrays of zero-dimensional conductors (i.e., quantum dots) in an ordinary p-i-n solar cell structure. Quantum dots and other nanostructured materials may also prove to have some benefits in terms of temperature coefficients and radiation degradation associated with space solar cells. Two-dimensional semiconductor superlattices have already demonstrated some advantages in this regard. It has also recently been demonstrated that semiconducting quantum dots can also be used to improve conversion efficiencies in polymeric thin film solar cells. Improvement in thin film cells utilizing conjugated polymers has also be achieved through the use of one-dimensional quantum structures such as carbon nanotubes. It is believed that carbon nanotubes may contribute to both the disassociation as well as the carrier transport in the conjugated polymers used in certain thin film photovoltaic cells. In this paper we will review the underlying physics governing some of the new photovoltaic nanostructures being pursued, as well as the the current methods being employed to produce III-V, II-VI, and even chalcopyrite-based nanomaterials and nanostructures for solar cells.
Electronic excitations in a dielectric continuum solvent with quantum Monte Carlo: Acrolein in water
Energy Technology Data Exchange (ETDEWEB)
Floris, Franca Maria, E-mail: floris@dcci.unipi.it; Amovilli, Claudio [Dipartimento di Chimica e Chimica Industriale, Università di Pisa, Via Risorgimento 35, 56126 Pisa (Italy); Filippi, Claudia [MESA Institute for Nanotechnology, University of Twente, P.O. Box 217, 7500 AE Enschede (Netherlands)
2014-01-21
We investigate here the vertical n → π{sup *} and π → π{sup *} transitions of s-trans-acrolein in aqueous solution by means of a polarizable continuum model (PCM) we have developed for the treatment of the solute at the quantum Monte Carlo (QMC) level of the theory. We employ the QMC approach which allows us to work with highly correlated electronic wave functions for both the solute ground and excited states and, to study the vertical transitions in the solvent, adopt the commonly used scheme of considering fast and slow dielectric polarization. To perform calculations in a non-equilibrium solvation regime for the solute excited state, we add a correction to the global dielectric polarization charge density, obtained self consistently with the solute ground-state wave function by assuming a linear-response scheme. For the solvent polarization in the field of the solute in the ground state, we use the static dielectric constant while, for the electronic dielectric polarization, we employ the solvent refractive index evaluated at the same frequency of the photon absorbed by the solute for the transition. This choice is shown to be better than adopting the most commonly used value of refractive index measured in the region of visible radiation. Our QMC calculations show that, for standard cavities, the solvatochromic shifts obtained with the PCM are underestimated, even though of the correct sign, for both transitions of acrolein in water. Only by reducing the size of the cavity to values where more than one electron is escaped to the solvent region, we regain the experimental shift for the n → π{sup *} case and also improve considerably the shift for the π → π{sup *} transition.
Electronic excitations in a dielectric continuum solvent with quantum Monte Carlo: Acrolein in water
International Nuclear Information System (INIS)
Floris, Franca Maria; Amovilli, Claudio; Filippi, Claudia
2014-01-01
We investigate here the vertical n → π * and π → π * transitions of s-trans-acrolein in aqueous solution by means of a polarizable continuum model (PCM) we have developed for the treatment of the solute at the quantum Monte Carlo (QMC) level of the theory. We employ the QMC approach which allows us to work with highly correlated electronic wave functions for both the solute ground and excited states and, to study the vertical transitions in the solvent, adopt the commonly used scheme of considering fast and slow dielectric polarization. To perform calculations in a non-equilibrium solvation regime for the solute excited state, we add a correction to the global dielectric polarization charge density, obtained self consistently with the solute ground-state wave function by assuming a linear-response scheme. For the solvent polarization in the field of the solute in the ground state, we use the static dielectric constant while, for the electronic dielectric polarization, we employ the solvent refractive index evaluated at the same frequency of the photon absorbed by the solute for the transition. This choice is shown to be better than adopting the most commonly used value of refractive index measured in the region of visible radiation. Our QMC calculations show that, for standard cavities, the solvatochromic shifts obtained with the PCM are underestimated, even though of the correct sign, for both transitions of acrolein in water. Only by reducing the size of the cavity to values where more than one electron is escaped to the solvent region, we regain the experimental shift for the n → π * case and also improve considerably the shift for the π → π * transition
Electronic excitations in a dielectric continuum solvent with quantum Monte Carlo: Acrolein in water
Floris, Franca Maria; Filippi, Claudia; Amovilli, Claudio
2014-01-01
We investigate here the vertical n → π* and π → π* transitions of s-trans-acrolein in aqueous solution by means of a polarizable continuum model (PCM) we have developed for the treatment of the solute at the quantum Monte Carlo (QMC) level of the theory. We employ the QMC approach which allows us to work with highly correlated electronic wave functions for both the solute ground and excited states and, to study the vertical transitions in the solvent, adopt the commonly used scheme of considering fast and slow dielectric polarization. To perform calculations in a non-equilibrium solvation regime for the solute excited state, we add a correction to the global dielectric polarization charge density, obtained self consistently with the solute ground-state wave function by assuming a linear-response scheme. For the solvent polarization in the field of the solute in the ground state, we use the static dielectric constant while, for the electronic dielectric polarization, we employ the solvent refractive index evaluated at the same frequency of the photon absorbed by the solute for the transition. This choice is shown to be better than adopting the most commonly used value of refractive index measured in the region of visible radiation. Our QMC calculations show that, for standard cavities, the solvatochromic shifts obtained with the PCM are underestimated, even though of the correct sign, for both transitions of acrolein in water. Only by reducing the size of the cavity to values where more than one electron is escaped to the solvent region, we regain the experimental shift for the n → π* case and also improve considerably the shift for the π → π* transition.
Zen, Andrea; Luo, Ye; Sorella, Sandro; Guidoni, Leonardo
2014-01-01
Quantum Monte Carlo methods are accurate and promising many body techniques for electronic structure calculations which, in the last years, are encountering a growing interest thanks to their favorable scaling with the system size and their efficient parallelization, particularly suited for the modern high performance computing facilities. The ansatz of the wave function and its variational flexibility are crucial points for both the accurate description of molecular properties and the capabilities of the method to tackle large systems. In this paper, we extensively analyze, using different variational ansatzes, several properties of the water molecule, namely, the total energy, the dipole and quadrupole momenta, the ionization and atomization energies, the equilibrium configuration, and the harmonic and fundamental frequencies of vibration. The investigation mainly focuses on variational Monte Carlo calculations, although several lattice regularized diffusion Monte Carlo calculations are also reported. Through a systematic study, we provide a useful guide to the choice of the wave function, the pseudopotential, and the basis set for QMC calculations. We also introduce a new method for the computation of forces with finite variance on open systems and a new strategy for the definition of the atomic orbitals involved in the Jastrow-Antisymmetrised Geminal power wave function, in order to drastically reduce the number of variational parameters. This scheme significantly improves the efficiency of QMC energy minimization in case of large basis sets. PMID:24526929
Thermodynamics and the structure of quantum theory
International Nuclear Information System (INIS)
Krumm, Marius; Müller, Markus P; Barnum, Howard; Barrett, Jonathan
2017-01-01
Despite its enormous empirical success, the formalism of quantum theory still raises fundamental questions: why is nature described in terms of complex Hilbert spaces, and what modifications of it could we reasonably expect to find in some regimes of physics? Here we address these questions by studying how compatibility with thermodynamics constrains the structure of quantum theory. We employ two postulates that any probabilistic theory with reasonable thermodynamic behaviour should arguably satisfy. In the framework of generalised probabilistic theories, we show that these postulates already imply important aspects of quantum theory, like self-duality and analogues of projective measurements, subspaces and eigenvalues. However, they may still admit a class of theories beyond quantum mechanics. Using a thought experiment by von Neumann, we show that these theories admit a consistent thermodynamic notion of entropy, and prove that the second law holds for projective measurements and mixing procedures. Furthermore, we study additional entropy-like quantities based on measurement probabilities and convex decomposition probabilities, and uncover a relation between one of these quantities and Sorkin’s notion of higher-order interference. (paper)
The structure of states and maps in quantum theory
Indian Academy of Sciences (India)
Home; Journals; Pramana – Journal of Physics; Volume 73; Issue 3. The structure of states and maps in quantum theory. Sudhavathani Simon S P ... The structure of statistical state spaces in the classical and quantum theories are compared in an interesting and novel manner. Quantum state spaces and maps on them ...
Si quantum dot structures and their applications
Shcherbyna, L.; Torchynska, T.
2013-06-01
This paper presents briefly the history of emission study in Si quantum dots (QDs) in the last two decades. Stable light emission of Si QDs and NCs was observed in the spectral ranges: blue, green, orange, red and infrared. These PL bands were attributed to the exciton recombination in Si QDs, to the carrier recombination through defects inside of Si NCs or via oxide related defects at the Si/SiOx interface. The analysis of recombination transitions and the different ways of the emission stimulation in Si QD structures, related to the element variation for the passivation of surface dangling bonds, as well as the plasmon induced emission and rare earth impurity activation, have been presented. The different applications of Si QD structures in quantum electronics, such as: Si QD light emitting diodes, Si QD single union and tandem solar cells, Si QD memory structures, Si QD based one electron devices and double QD structures for spintronics, have been discussed as well. Note the significant worldwide interest directed toward the silicon-based light emission for integrated optoelectronics is related to the complementary metal-oxide semiconductor compatibility and the possibility to be monolithically integrated with very large scale integrated (VLSI) circuits. The different features of poly-, micro- and nanocrystalline silicon for solar cells, that is a mixture of both amorphous and crystalline phases, such as the silicon NCs or QDs embedded in a α-Si:H matrix, as well as the thin film 2-cell or 3-cell tandem solar cells based on Si QD structures have been discussed as well. Silicon NC based structures for non-volatile memory purposes, the recent studies of Si QD base single electron devices and the single electron occupation of QDs as an important component to the measurement and manipulation of spins in quantum information processing have been analyzed as well.
Mathematical Structure in Quantum Systems and applications
International Nuclear Information System (INIS)
Cavero-Pelaez, I.; Clemente-Gallardo, J.; Marmo, G.; Muñoz--Castañeda, J.M.
2013-01-01
This volume contains most of the contributions presented at the Conference 'Mathematical Structures in Quantum Systems and applications', held at the Centro de Ciencias de Benasque 'Pedro Pascual', Benasque (Spain) from 8-14 July 2012. The aim of the Conference was to bring together physicists working on different applications of mathematical methods to quantum systems in order to enable the different communities to become acquainted with other approaches and techniques that could be used in their own fields of expertise. We concentrated on three main subjects: – the geometrical description of Quantum Mechanics; – the Casimir effect and its mathematical implications; – the Quantum Zeno Effect and Open system dynamics. Each of these topics had a set of general lectures, aimed at presenting a global view on the subject, and other more technical seminars. We would like to thank all participants for their contribution to creating a wonderful scientific atmosphere during the Conference. We would especially like to thank the speakers and the authors of the papers contained in this volume, the members of the Scientific Committee for their guidance and support and, of course, the referees for their generous work. Special thanks are also due to the staff of the Centro de Ciencias de Benasque 'Pedro Pascual' who made this successful meeting possible. On behalf of the organising committee and the authors we would also like to acknowledge the partial support provided by the ESF-CASIMIR network ('New Trends and Applications of the Casimir Effect'), the QUITEMAD research Project (“Quantum technologies at Madrid”, Ref. Comunidad de Madrid P2009/ESP-1594), the MICINN Project (MTM2011-16027-E) and the Government from Arag´on (DGA) (DGA, Department of Industry and Innovation and the European Social Fund, DGA-Grant 24/1) who made the Conference and this Proceedings volume possible.
Review of quantum Monte Carlo methods and results for Coulombic systems
International Nuclear Information System (INIS)
Ceperley, D.
1983-01-01
The various Monte Carlo methods for calculating ground state energies are briefly reviewed. Then a summary of the charged systems that have been studied with Monte Carlo is given. These include the electron gas, small molecules, a metal slab and many-body hydrogen
Quantum state propagation in linear photonic bandgap structures
International Nuclear Information System (INIS)
Severini, S; Tricca, D; Sibilia, C; Bertolotti, M; Perina, Jan
2004-01-01
In this paper we investigate the propagation of a generic quantum state in a corrugated waveguide, which reproduces a photonic bandgap structure. We find the conditions that assure the outcoming state to preserve the quantum properties of the incoming state. Then, focusing on a particular quantum state (realized by two counter-propagating coherent states), we study the possibility of preserving the quantum properties of this particular double coherent state even in the presence of absorption phenomena during propagation in the structure
Parallel magnetotransport in multiple quantum well structures
International Nuclear Information System (INIS)
Sheregii, E.M.; Ploch, D.; Marchewka, M.; Tomaka, G.; Kolek, A.; Stadler, A.; Mleczko, K.; Strupinski, W.; Jasik, A.; Jakiela, R.
2004-01-01
The results of investigations of parallel magnetotransport in AlGaAs/GaAs and InGaAs/InAlAs/InP multiple quantum wells structures (MQW's) are presented in this paper. The MQW's were obtained by metalorganic vapour phase epitaxy with different shapes of QW, numbers of QW and levels of doping. The magnetotransport measurements were performed in wide region of temperatures (0.5-300 K) and at high magnetic fields up to 30 T (B is perpendicular and current is parallel to the plane of the QW). Three types of observed effects are analyzed: quantum Hall effect and Shubnikov-de Haas oscillations at low temperatures (0.5-6 K) as well as magnetophonon resonance at higher temperatures (77-300 K)
Motta, Mario; Zhang, Shiwei
2018-05-01
We propose an algorithm for accurate, systematic, and scalable computation of interatomic forces within the auxiliary-field quantum Monte Carlo (AFQMC) method. The algorithm relies on the Hellmann-Feynman theorem and incorporates Pulay corrections in the presence of atomic orbital basis sets. We benchmark the method for small molecules by comparing the computed forces with the derivatives of the AFQMC potential energy surface and by direct comparison with other quantum chemistry methods. We then perform geometry optimizations using the steepest descent algorithm in larger molecules. With realistic basis sets, we obtain equilibrium geometries in agreement, within statistical error bars, with experimental values. The increase in computational cost for computing forces in this approach is only a small prefactor over that of calculating the total energy. This paves the way for a general and efficient approach for geometry optimization and molecular dynamics within AFQMC.
Magnetic properties of dendrimer structures with different coordination numbers: A Monte Carlo study
International Nuclear Information System (INIS)
Masrour, R.; Jabar, A.
2016-01-01
We investigate the magnetic properties of Cayley trees of large molecules with dendrimer structure using Monte Carlo simulations. The thermal magnetization and magnetic susceptibility of a dendrimer structure are given with different coordination numbers, Z=3, 4, 5 and different generations g=3 and 2. The variation of magnetizations with the exchange interactions and crystal fields have been given of this system. The magnetic hysteresis cycles have been established. - Highlights: • The dendrimer structure is investigated using Monte Carlo simulations. • The transition temperatures are obtained for different coordination numbers and generations. • The magnetic hysteresis cycle has been established. • The dendrimer structure exhibit the superparamagnetic behavior.
Magnetic properties of dendrimer structures with different coordination numbers: A Monte Carlo study
Energy Technology Data Exchange (ETDEWEB)
Masrour, R., E-mail: rachidmasrour@hotmail.com; Jabar, A.
2016-11-01
We investigate the magnetic properties of Cayley trees of large molecules with dendrimer structure using Monte Carlo simulations. The thermal magnetization and magnetic susceptibility of a dendrimer structure are given with different coordination numbers, Z=3, 4, 5 and different generations g=3 and 2. The variation of magnetizations with the exchange interactions and crystal fields have been given of this system. The magnetic hysteresis cycles have been established. - Highlights: • The dendrimer structure is investigated using Monte Carlo simulations. • The transition temperatures are obtained for different coordination numbers and generations. • The magnetic hysteresis cycle has been established. • The dendrimer structure exhibit the superparamagnetic behavior.
Quantum Monte Carlo and the equation of state of liquid 3He
International Nuclear Information System (INIS)
Panoff, R.M.
1987-01-01
The author briefly reviews the present status of Monte Carlo technology as it applies to the study of the ground-state properties of strongly-interacting many-fermion systems in general, and to liquid 3 He at zero temperature in particular. Variational Monte Carlo methods are reviewed and the model many-body problem to be tackled is introduced. He outlines the domain Green's function Monte Carlo method with mirror potentials providing a coherent framework for discussing solutions to the fermion problem. He presents results for the zero-temperature equation of state of 3 He, along with other ground-state properties derived from the many-body wave function
Electron Liquids in Semiconductor Quantum Structures
International Nuclear Information System (INIS)
Pinczuk, Aron
2009-01-01
The groups led by Stormer and Pinczuk have focused this project on goals that seek the elucidation of novel many-particle effects that emerge in two-dimensional electron systems (2DES) as the result from fundamental quantum interactions. This experimental research is conducted under extreme conditions of temperature and magnetic field. From the materials point of view, the ultra-high mobility systems in GaAs/AlGaAs quantum structures continue to be at the forefront of this research. The newcomer materials are based on graphene, a single atomic layer of graphite. The graphene research is attracting enormous attention from many communities involved in condensed matter research. The investigated many-particle phenomena include the integer and fractional quantum Hall effect, composite fermions, and Dirac fermions, and a diverse group of electron solid and liquid crystal phases. The Stormer group performed magneto-transport experiments and far-infrared spectroscopy, while the Pinczuk group explores manifestations of such phases in optical spectra.
International Nuclear Information System (INIS)
Shepherd, James J.; Henderson, Thomas M.; Scuseria, Gustavo E.
2016-01-01
Over the past few years, pair coupled cluster doubles (pCCD) has shown promise for the description of strong correlation. This promise is related to its apparent ability to match results from doubly occupied configuration interaction (DOCI), even though the latter method has exponential computational cost. Here, by modifying the full configuration interaction quantum Monte Carlo algorithm to sample only the seniority zero sector of Hilbert space, we show that the DOCI and pCCD energies are in agreement for a variety of 2D Hubbard models, including for systems well out of reach for conventional configuration interaction algorithms. Our calculations are aided by the sign problem being much reduced in the seniority zero space compared with the full space. We present evidence for this and then discuss the sign problem in terms of the wave function of the system which appears to have a simplified sign structure.
The Structural Foundations of Quantum Gravity
International Nuclear Information System (INIS)
Rovelli, Carlo
2007-01-01
The core of the collection of papers that form the book originates from a workshop on 'Structural Aspects of Quantum Gravity' held in Milwaukee, WI, in 2002. But the collection also includes contributions from philosophers and scientists who did not attend the meeting. The book is presented with a structuralist agenda: to emphasize the idea that 'relational structures are of equal or more fundamental ontological status than objects'. The goal of the editors is, as they put it, to 'suggest' a possible 'interpretative and ontological perspective from which to view quantum gravity physics'. Attention to structure rather than objects is a long-standing tradition. It played a major role in anthropology and linguistics, from which it fertilized numerous other disciplines. In the recent philosophy of science, when criticism of the dominant positivism of the beginning of the century has begun to pile up, several thinkers have steered towards more realist positions. The conceptual problems of quantum gravity are illustrated and discussed in detail throughout the book, often from different perspectives, and sometimes with discordant conclusions. At times, the book reads almost as a dialogue, where different thinkers present different sides of the issue. Perhaps it is our full conceptualization of reality that evolves, not just its ontology: our knowledge of the world's structures (and equations) persists and changes historically as much as our knowledge of the world's objects. Efforts to find a fixed ground on which to anchor our beliefs often fail; I think the scientific picture of the world is credible because it captures the best that we know today, not because it captures something definitive. Still, I find the ideas underlying the structural proposal challenging and very intriguing. Notions such as object, entity or substance keep playing a fundamental role in physics, but continue also to show their limits: a physicist often thinks that the prototypical 'object' is
Hydration structure of Ti(III) and Cr(III): Monte Carlo simulation ...
African Journals Online (AJOL)
Classical Monte Carlo simulations were performed to investigate the solvation structures of Ti(III) and Cr(III) ions in water with only ion-water pair interaction potential and by including three-body correction terms. The hydration structures were evaluated in terms of radial distribution functions, coordination numbers and ...
Designing quantum information processing via structural physical approximation.
Bae, Joonwoo
2017-10-01
In quantum information processing it may be possible to have efficient computation and secure communication beyond the limitations of classical systems. In a fundamental point of view, however, evolution of quantum systems by the laws of quantum mechanics is more restrictive than classical systems, identified to a specific form of dynamics, that is, unitary transformations and, consequently, positive and completely positive maps to subsystems. This also characterizes classes of disallowed transformations on quantum systems, among which positive but not completely maps are of particular interest as they characterize entangled states, a general resource in quantum information processing. Structural physical approximation offers a systematic way of approximating those non-physical maps, positive but not completely positive maps, with quantum channels. Since it has been proposed as a method of detecting entangled states, it has stimulated fundamental problems on classifications of positive maps and the structure of Hermitian operators and quantum states, as well as on quantum measurement such as quantum design in quantum information theory. It has developed efficient and feasible methods of directly detecting entangled states in practice, for which proof-of-principle experimental demonstrations have also been performed with photonic qubit states. Here, we present a comprehensive review on quantum information processing with structural physical approximations and the related progress. The review mainly focuses on properties of structural physical approximations and their applications toward practical information applications.
Directory of Open Access Journals (Sweden)
Hammou Amine Bouziane
2013-03-01
Full Text Available We study the thermodynamic and structural properties of a flexible homopolymer chain using both multi canonical Monte Carlo method and Wang-Landau method. In this work, we focus on the coil-globule transition. Starting from a completely random chain, we have obtained a globule for different sizes of the chain. The implementation of these advanced Monte Carlo methods allowed us to obtain a flat histogram in energy space and calculate various thermodynamic quantities such as the density of states, the free energy and the specific heat. Structural quantities such as the radius of gyration where also calculated.
Electronic structure of semiconductor quantum films
International Nuclear Information System (INIS)
Zhang, S.B.; Yeh, C.; Zunger, A.
1993-01-01
The electronic structure of thin (≤30 A) free-standing ideal films of Si(001), Si(110), and GaAs(110) is calculated using a plane-wave pseudopotential description. Unlike the expectation based on the simple effective-mass model, we find the following. (i) The band gaps of (001) quantum films exhibit even-odd oscillation as a function of the number N of monolayers. (ii) In addition to sine-type envelope functions which vanish at the film boundaries, some states have cosine envelope functions with extrema at boundaries. (iii) Even-layer Si(001) films exhibit at the valence-band maximum a state whose energy does not vary with the film thickness. Such zero confinement states have constant envelope throughout the film. (iv) Optical transitions in films exhibit boundary-imposed selection rules. Furthermore, oscillator strengths for pseudodirect transitions in the vicinity of forbidden direct transitions can be enhanced by several orders of magnitude. These findings, obtained in direct supercell calculations, can be explained in terms of a truncated crystal (TC) analysis. In this approach the film's wave functions are expanded in terms of pairs of bulk wave functions exhibiting a destructive interference at the boundaries. This maps the eigenvalue spectra of a film onto the bulk band structure evaluated at special k points which satisfy the boundary conditions. We find that the TC representation reproduces accurately the above-mentioned results of direct diagonalization of the film's Hamiltonian. This provides a simple alternative to the effective-mass model and relates the properties of quantum structures to those of the bulk material
Spin fine structure of optically excited quantum dot molecules
Scheibner, M.; Doty, M. F.; Ponomarev, I. V.; Bracker, A. S.; Stinaff, E. A.; Korenev, V. L.; Reinecke, T. L.; Gammon, D.
2007-06-01
The interaction between spins in coupled quantum dots is revealed in distinct fine structure patterns in the measured optical spectra of InAs/GaAs double quantum dot molecules containing zero, one, or two excess holes. The fine structure is explained well in terms of a uniquely molecular interplay of spin-exchange interactions, Pauli exclusion, and orbital tunneling. This knowledge is critical for converting quantum dot molecule tunneling into a means of optically coupling not just orbitals but also spins.
Scattering and structures essentials and analogies in quantum physics
Povh, Bogdan
2017-01-01
Quantum physics may appear complicated, especially if one forgets the "big picture" and gets lost in the details. However, it can become clearer and less tangled if one applies a few fundamental concepts so that simplified approaches can emerge and estimated orders of magnitude become clear. Povh and Rosina’s Scattering and Structures presents the properties of quantum systems (elementary particles, nucleons, atoms, molecules, quantum gases, quantum liquids, stars, and early universe) with the help of elementary concepts and analogies between these seemingly different systems. In this new edition, sections on quantum gases and an up to date overview of elementary particles have been added.
The structure of liquid water by polarized neutron diffraction and reverse Monte Carlo modelling.
Temleitner, László; Pusztai, László; Schweika, Werner
2007-08-22
The coherent static structure factor of water has been investigated by polarized neutron diffraction. Polarization analysis allows us to separate the huge incoherent scattering background from hydrogen and to obtain high quality data of the coherent scattering from four different mixtures of liquid H(2)O and D(2)O. The information obtained by the variation of the scattering contrast confines the configurational space of water and is used by the reverse Monte Carlo technique to model the total structure factors. Structural characteristics have been calculated directly from the resulting sets of particle coordinates. Consistency with existing partial pair correlation functions, derived without the application of polarized neutrons, was checked by incorporating them into our reverse Monte Carlo calculations. We also performed Monte Carlo simulations of a hard sphere system, which provides an accurate estimate of the information content of the measured data. It is shown that the present combination of polarized neutron scattering and reverse Monte Carlo structural modelling is a promising approach towards a detailed understanding of the microscopic structure of water.
Path-integral and Ornstein-Zernike study of quantum fluid structures on the crystallization line
International Nuclear Information System (INIS)
Sesé, Luis M.
2016-01-01
Liquid neon, liquid para-hydrogen, and the quantum hard-sphere fluid are studied with path integral Monte Carlo simulations and the Ornstein-Zernike pair equation on their respective crystallization lines. The results cover the whole sets of structures in the r-space and the k-space and, for completeness, the internal energies, pressures and isothermal compressibilities. Comparison with experiment is made wherever possible, and the possibilities of establishing k-space criteria for quantum crystallization based on the path-integral centroids are discussed. In this regard, the results show that the centroid structure factor contains two significant parameters related to its main peak features (amplitude and shape) that can be useful to characterize freezing.
Path-integral and Ornstein-Zernike study of quantum fluid structures on the crystallization line
Energy Technology Data Exchange (ETDEWEB)
Sesé, Luis M., E-mail: msese@ccia.uned.es [Departamento de Ciencias y Técnicas Fisicoquímicas, Universidad Nacional de Educación a Distancia, Paseo Senda del Rey 9, 28040 Madrid (Spain)
2016-03-07
Liquid neon, liquid para-hydrogen, and the quantum hard-sphere fluid are studied with path integral Monte Carlo simulations and the Ornstein-Zernike pair equation on their respective crystallization lines. The results cover the whole sets of structures in the r-space and the k-space and, for completeness, the internal energies, pressures and isothermal compressibilities. Comparison with experiment is made wherever possible, and the possibilities of establishing k-space criteria for quantum crystallization based on the path-integral centroids are discussed. In this regard, the results show that the centroid structure factor contains two significant parameters related to its main peak features (amplitude and shape) that can be useful to characterize freezing.
Monte Carlo filters for identification of nonlinear structural dynamical ...
Indian Academy of Sciences (India)
The theory of Kalman filtering provides one of ...... expansion (appendix B contains a reasonably self-contained account of how such expansions ...... Shinozuka M, Ghanem R 1995 Structural system identification II: experimental verification.
Mode structure of a quantum cascade laser
Bogdanov, A. A.; Suris, R. A.
2011-03-01
We analyze the mode structure of a quantum cascade laser (QCL) cavity considering the surface plasmon-polariton modes and familiar modes of hollow resonator jointly, within a single model. We present a comprehensive mode structure analysis of the laser cavity, varying its geometric parameters and free electron concentration inside cavity layers within a wide range. Our analysis covers, in particular, the cases of metal-insulator-metal and insulator-metal-insulator waveguides. We discuss the phenomenon of negative dispersion for eigenmodes in detail and explain the nature of this phenomenon. We specify a waveguide parameters domain in which negative dispersion exists. The mode structure of QCL cavity is considered in the case of the anisotropic electrical properties of the waveguide materials. We show that anisotropy of the waveguide core results in propagation of Langmuir modes that are degenerated in the case of the isotropic core. Comparative analysis of optical losses due to free carrier absorption is presented for different modes within the frequency range from terahertz to ultraviolet frequencies.
Motta, Mario; Zhang, Shiwei
2017-11-14
We address the computation of ground-state properties of chemical systems and realistic materials within the auxiliary-field quantum Monte Carlo method. The phase constraint to control the Fermion phase problem requires the random walks in Slater determinant space to be open-ended with branching. This in turn makes it necessary to use back-propagation (BP) to compute averages and correlation functions of operators that do not commute with the Hamiltonian. Several BP schemes are investigated, and their optimization with respect to the phaseless constraint is considered. We propose a modified BP method for the computation of observables in electronic systems, discuss its numerical stability and computational complexity, and assess its performance by computing ground-state properties in several molecular systems, including small organic molecules.
On the structure of the quantum-mechanical probability models
International Nuclear Information System (INIS)
Cufaro-Petroni, N.
1992-01-01
In this paper the role of the mathematical probability models in the classical and quantum physics in shortly analyzed. In particular the formal structure of the quantum probability spaces (QPS) is contrasted with the usual Kolmogorovian models of probability by putting in evidence the connections between this structure and the fundamental principles of the quantum mechanics. The fact that there is no unique Kolmogorovian model reproducing a QPS is recognized as one of the main reasons of the paradoxical behaviors pointed out in the quantum theory from its early days. 8 refs
Monte Carlo simulation - a powerful tool to support experimental activities in structure reliability
International Nuclear Information System (INIS)
Yuritzinn, T.; Chapuliot, S.; Eid, M.; Masson, R.; Dahl, A.; Moinereau, D.
2003-01-01
Monte-Carlo Simulation (MCS) can have different uses in supporting structure reliability investigations and assessments. In this paper we focus our interest on the use of MCS as a numerical tool to support the fitting of the experimental data related to toughness experiments. (authors)
International Nuclear Information System (INIS)
Brown, K.P.
1978-01-01
A Monte-Carlo computer program which has been developed for studying backscattering and sputtering processes involving high energy particles in complex vacuum structures has been used to show that useful reductions in backscattering and sputtering can be achieved by pocketing or finning the wall surfaces of plasma containment vessels. (author)
Two- and three-nucleon chiral interactions in quantum Monte Carlo calculations for nuclear physics
Energy Technology Data Exchange (ETDEWEB)
Lynn, Joel [Institut fuer Kernphysik, Technische Universitaet Darmstadt, 64289 Darmstadt (Germany); Tews, Ingo [Institute for Nuclear Theory, University of Washington, Seattle, Washington 98195 (United States); Carlson, Joseph; Gandolfi, Stefano [Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States); Gezerlis, Alexandros [Department of Physics, University of Guelph, Guelph, Ontario, N1G 2W1 (Canada); Schmidt, Kevin [Department of Physics, Arizona State University, Tempe, Arizona 85287 (United States); Schwenk, Achim [Institut fuer Kernphysik, Technische Universitaet Darmstadt, 64289 Darmstadt (Germany); ExtreMe Matter Institute EMMI, GSI Helmholtzzentrum fuer Schwerionenforschung GmbH, 64291 Darmstadt (Germany)
2016-07-01
I present our recent work on Green's function Monte Carlo calculations of light nuclei using local two- and three-nucleon interactions derived from chiral effective field theory up to next-to-next-to-leading order (N{sup 2}LO). I discuss the choice of observables we make to fit the two low-energy constants which enter in the three-nucleon sector at N{sup 2}LO: the {sup 4}He binding energy and n-α elastic scattering P-wave phase shifts. I then show some results for light nuclei. I also show our results for the energy per neutron in pure neutron matter using the auxiliary-field diffusion Monte Carlo method and discuss regulator choices. Finally I discuss some exciting future projects which are now possible.
Quantum Mechanical Single Molecule Partition Function from PathIntegral Monte Carlo Simulations
Energy Technology Data Exchange (ETDEWEB)
Chempath, Shaji; Bell, Alexis T.; Predescu, Cristian
2006-10-01
An algorithm for calculating the partition function of a molecule with the path integral Monte Carlo method is presented. Staged thermodynamic perturbation with respect to a reference harmonic potential is utilized to evaluate the ratio of partition functions. Parallel tempering and a new Monte Carlo estimator for the ratio of partition functions are implemented here to achieve well converged simulations that give an accuracy of 0.04 kcal/mol in the reported free energies. The method is applied to various test systems, including a catalytic system composed of 18 atoms. Absolute free energies calculated by this method lead to corrections as large as 2.6 kcal/mol at 300 K for some of the examples presented.
Monte Carlo waveform inversion and deep continental structure
Muijzert, E.J.
1998-01-01
The study of the three dimensional structure of the earth is limited by the uneven distribution of earthquake sources and seismic stations. The distribution of the earthquakes is fixed as most earthquakes occur along the plate boundaries. The use of artificial sources can improve the distribution
Monte Carlo waveform inversion and deep continental structure
Muijzert, E.J.
1998-01-01
The study of the three dimensional structure of the earth is limited by the uneven distribution of earthquake sources and seismic stations. The distribution of the earthquakes is fixed as most earthquakes occur along the plate boundaries. The use of artificial sources can improve the distribution of
Optical properties of semiconductors quantum microcavity structures
International Nuclear Information System (INIS)
Afshar, A.M.
1996-12-01
The principal phenomenon investigated in this thesis is vacuum Rabi coupling in semiconductor microcavity structures. In these structures quantum well excitons are embedded in a Fabry - Perot like cavity, defined by two semiconductor dielectric mirrors. In such a system the coupled exciton and cavity photon mode form a mixed - mode polariton, where on - resonance there are two branches, each having 50% exciton and 50% photon character. The separation between the upper and lower branches is a measure of the coupling strength where the strength is dependent on the exciton oscillator strength. This interaction is known as vacuum Rabi coupling, and clear anticrossing is seen when the exciton is tuned through the cavity. In our reflectivity experiments we demonstrate control of the coupling between the cavity mode and the exciton by varying temperature, applied electric or magnetic field. Modelling of the reflectivity spectra and the tuning was done using a Transfer Matrix Reflectivity (TMR) model or a linear dispersion model, where in both cases the excitons are treated as Lorentz oscillators. Temperature tuning is achieved because exciton energy decreases with temperature at a much faster rate than the cavity mode. We have demonstrated vacuum Rabi coupling of the cavity mode with both the heavy - hole and light - hole excitons. Electric field tuning is achieved via the quantum confined Stark effect which decreases the exciton energy with increasing field, whilst at the same time the cavity mode energy remains constant. A study of how the electric field reduction of exciton oscillator strength reduces the vacuum Rabi coupling strength is performed. We report the first observation in a semiconductor structure of motional narrowing, seen in both electric field and in temperature tuning experiments at high magnetic field. In magnetic field studies we show how magnetic field induced increase in exciton oscillator strength affects the vacuum Rabi coupling. We also show by
Approximation of the Monte Carlo Sampling Method for Reliability Analysis of Structures
Directory of Open Access Journals (Sweden)
Mahdi Shadab Far
2016-01-01
Full Text Available Structural load types, on the one hand, and structural capacity to withstand these loads, on the other hand, are of a probabilistic nature as they cannot be calculated and presented in a fully deterministic way. As such, the past few decades have witnessed the development of numerous probabilistic approaches towards the analysis and design of structures. Among the conventional methods used to assess structural reliability, the Monte Carlo sampling method has proved to be very convenient and efficient. However, it does suffer from certain disadvantages, the biggest one being the requirement of a very large number of samples to handle small probabilities, leading to a high computational cost. In this paper, a simple algorithm was proposed to estimate low failure probabilities using a small number of samples in conjunction with the Monte Carlo method. This revised approach was then presented in a step-by-step flowchart, for the purpose of easy programming and implementation.
Broecker, Peter; Trebst, Simon
2016-12-01
In the absence of a fermion sign problem, auxiliary-field (or determinantal) quantum Monte Carlo (DQMC) approaches have long been the numerical method of choice for unbiased, large-scale simulations of interacting many-fermion systems. More recently, the conceptual scope of this approach has been expanded by introducing ingenious schemes to compute entanglement entropies within its framework. On a practical level, these approaches, however, suffer from a variety of numerical instabilities that have largely impeded their applicability. Here we report on a number of algorithmic advances to overcome many of these numerical instabilities and significantly improve the calculation of entanglement measures in the zero-temperature projective DQMC approach, ultimately allowing us to reach similar system sizes as for the computation of conventional observables. We demonstrate the applicability of this improved DQMC approach by providing an entanglement perspective on the quantum phase transition from a magnetically ordered Mott insulator to a band insulator in the bilayer square lattice Hubbard model at half filling.
Magnetic properties of dendrimer structures with different coordination numbers: A Monte Carlo study
Masrour, R.; Jabar, A.
2016-11-01
We investigate the magnetic properties of Cayley trees of large molecules with dendrimer structure using Monte Carlo simulations. The thermal magnetization and magnetic susceptibility of a dendrimer structure are given with different coordination numbers, Z=3, 4, 5 and different generations g=3 and 2. The variation of magnetizations with the exchange interactions and crystal fields have been given of this system. The magnetic hysteresis cycles have been established.
Electronic conductance of quantum wire with serial periodic potential structures
International Nuclear Information System (INIS)
Fayad, Hisham M.; Shabat, Mohammed M.; Abdus Salam International Centre for Theoretical Physics, Trieste
2000-08-01
A theory based on the total transfer matrix is presented to investigate the electronic conductance in a quantum wire with serial periodic potentials. We apply the formalism in computation of the electronic conductance in a wire with different physical parameters of the wire structure. The numerical results could be used in designing some future quantum electronic devices. (author)
Quantum Effects in Inverse Opal Structures
Bleiweiss, Michael; Datta, Timir; Lungu, Anca; Yin, Ming; Iqbal, Zafar; Palm, Eric; Brandt, Bruce
2002-03-01
Properties of bismuth inverse opals and carbon opal replicas were studied. The bismuth nanostructures were fabricated by pressure infiltration into porous artificial opal, while the carbon opal replicas were created via CVD. These structures form a regular three-dimensional network in which the bismuth and carbon regions percolate in all directions between the close packed spheres of SiO_2. The sizes of the conducting regions are of the order of tens of nanometers. Static susceptibility of the bismuth inverse opal showed clear deHaas-vanAlphen oscillations. Transport measurements, including Hall, were done using standard ac four and six probe techniques in fields up to 17 T* and temperatures between 4.2 and 200 K. Observations of Shubnikov-deHaas oscillations in magnetoresistance, one-dimensional weak localization, quantum Hall and other effects will be discussed. *Performed at the National High Magnetic Field Lab (NHMFL) FSU, Tallahassee, FL. This work was partially supported by grants from DARPA-nanothermoelectrics, NASA-EPSCOR and the USC nanocenter.
Protein structure predictions with Monte Carlo simulated annealing: Case for the β-sheet
Okamoto, Y.; Fukugita, M.; Kawai, H.; Nakazawa, T.
Work is continued for a prediction of three-dimensional structure of peptides and proteins with Monte Carlo simulated annealing using only a generic energy function and amino acid sequence as input. We report that β-sheet like structure is successfully predicted for a fragment of bovine pancreatic trypsin inhibitor which is known to have the β-sheet structure in nature. Together with the results for α-helix structure reported earlier, this means that a successful prediction can be made, at least at a qualitative level, for two dominant building blocks of proteins, α-helix and β-sheet, from the information of amino acid sequence alone.
Associated quantum vector bundles and symplectic structure on a quantum space
International Nuclear Information System (INIS)
Coquereaux, R.; Garcia, A.O.; Trinchero, R.
2000-01-01
We define a quantum generalization of the algebra of functions over an associated vector bundle of a principal bundle. Here the role of a quantum principal bundle is played by a Hopf-Galois extension. Smash products of an algebra times a Hopf algebra H are particular instances of these extensions, and in these cases we are able to define a differential calculus over their associated vector bundles without requiring the use of a (bicovariant) differential structure over H. Moreover, if H is coquasitriangular, it coacts naturally on the associated bundle, and the differential structure is covariant. We apply this construction to the case of the finite quotient of the SL q (2) function Hopf algebra at a root of unity (q 3 = 1) as the structure group, and a reduced 2-dimensional quantum plane as both the 'base manifold' and fibre, getting an algebra which generalizes the notion of classical phase space for this quantum space. We also build explicitly a differential complex for this phase space algebra, and find that levels 0 and 2 support a (co)representation of the quantum symplectic group. On this phase space we define vector fields, and with the help of the Sp q structure we introduce a symplectic form relating 1-forms to vector fields. This leads naturally to the introduction of Poisson brackets, a necessary step to do 'classical' mechanics on a quantum space, the quantum plane. (author)
Helical quantum states in HgTe quantum dots with inverted band structures.
Chang, Kai; Lou, Wen-Kai
2011-05-20
We investigate theoretically the electron states in HgTe quantum dots (QDs) with inverted band structures. In sharp contrast to conventional semiconductor quantum dots, the quantum states in the gap of the HgTe QD are fully spin-polarized and show ringlike density distributions near the boundary of the QD and spin-angular momentum locking. The persistent charge currents and magnetic moments, i.e., the Aharonov-Bohm effect, can be observed in such a QD structure. This feature offers us a practical way to detect these exotic ringlike edge states by using the SQUID technique.
Logical and mathematical structures of quantum mechanics
International Nuclear Information System (INIS)
Beltrametti, E.G.; Cassinelli, G.
1976-01-01
The logic associated with a physical system is first analysed, and the general properties of observable and states are discussed. The logic of the Hilbert-space formulation of quantum mechanics and of pure, ideal measurements is described
Dupuy, Nicolas; Casula, Michele
2018-04-01
By means of the Jastrow correlated antisymmetrized geminal power (JAGP) wave function and quantum Monte Carlo (QMC) methods, we study the ground state properties of the oligoacene series, up to the nonacene. The JAGP is the accurate variational realization of the resonating-valence-bond (RVB) ansatz proposed by Pauling and Wheland to describe aromatic compounds. We show that the long-ranged RVB correlations built in the acenes' ground state are detrimental for the occurrence of open-shell diradical or polyradical instabilities, previously found by lower-level theories. We substantiate our outcome by a direct comparison with another wave function, tailored to be an open-shell singlet (OSS) for long-enough acenes. By comparing on the same footing the RVB and OSS wave functions, both optimized at a variational QMC level and further projected by the lattice regularized diffusion Monte Carlo method, we prove that the RVB wave function has always a lower variational energy and better nodes than the OSS, for all molecular species considered in this work. The entangled multi-reference RVB state acts against the electron edge localization implied by the OSS wave function and weakens the diradical tendency for higher oligoacenes. These properties are reflected by several descriptors, including wave function parameters, bond length alternation, aromatic indices, and spin-spin correlation functions. In this context, we propose a new aromatic index estimator suitable for geminal wave functions. For the largest acenes taken into account, the long-range decay of the charge-charge correlation functions is compatible with a quasi-metallic behavior.
Variational Monte Carlo studies of electromagnetic structure of few-body nuclei
International Nuclear Information System (INIS)
Schiavilla, R.
1990-01-01
The electromagnetic structure and dynamic response of A = 2, 3 and 4 nuclei are studied with the Variational Monte Carlo method by using wave functions based on realistic nuclear interactions. Recent results obtained for the elastic form factors of 2 H, 3 H, 3 He and 4 He, the radiative neutron capture on 3 He at thermal energies, and the reaction 4 He(e,e'p) 3 H are reported. 24 refs., 5 figs
Structure and reactions of quantum halos
International Nuclear Information System (INIS)
Jensen, A.S.; Riisager, K.; Fedorov, D.V.; Garrido, E.
2004-01-01
This article provides an overview of the basic principles of the physics of quantum halo systems, defined as bound states of clusters of particles with a radius extending well into classically forbidden regions. Exploiting the consequences of this definition, the authors derive the conditions for occurrence in terms of the number of clusters, binding energy, angular momentum, cluster charges, and excitation energy. All these quantities must be small. The article discusses the transitions between different cluster divisions and the importance of thresholds for cluster or particle decay, with particular attention to the Efimov effect and the related exotic states. The pertinent properties can be described by the use of dimensionless variables. Then universal and specific properties can be distinguished, as shown in a series of examples selected from nuclear, atomic, and molecular systems. The neutron dripline is especially interesting for nuclei and negative ions for atoms. For molecules, in which the cluster division comes naturally, a wider range of possibilities exists. Halos in two dimensions have very different properties, and their states are easily spatially extended, whereas Borromean systems are unlikely and spatially confined. The Efimov effect and the Thomas collapse occur only for dimensions between 2.3 and 3.8 and thus not for 2. High-energy reactions directly probe the halo structure. The authors discuss the reaction mechanisms for high-energy nuclear few-body halo breakup on light, intermediate, and heavy nuclear targets. For light targets, the strong interaction dominates, while for heavy targets, the Coulomb interaction dominates. For intermediate targets these processes are of comparable magnitude. As in atomic and molecular physics, a geometric impact-parameter picture is very appropriate. Finally, the authors briefly consider the complementary processes involving electroweak probes available through beta decay, electromagnetic transitions, and
Rambalakos, Andreas
Current federal aviation regulations in the United States and around the world mandate the need for aircraft structures to meet damage tolerance requirements through out the service life. These requirements imply that the damaged aircraft structure must maintain adequate residual strength in order to sustain its integrity that is accomplished by a continuous inspection program. The multifold objective of this research is to develop a methodology based on a direct Monte Carlo simulation process and to assess the reliability of aircraft structures. Initially, the structure is modeled as a parallel system with active redundancy comprised of elements with uncorrelated (statistically independent) strengths and subjected to an equal load distribution. Closed form expressions for the system capacity cumulative distribution function (CDF) are developed by expanding the current expression for the capacity CDF of a parallel system comprised by three elements to a parallel system comprised with up to six elements. These newly developed expressions will be used to check the accuracy of the implementation of a Monte Carlo simulation algorithm to determine the probability of failure of a parallel system comprised of an arbitrary number of statistically independent elements. The second objective of this work is to compute the probability of failure of a fuselage skin lap joint under static load conditions through a Monte Carlo simulation scheme by utilizing the residual strength of the fasteners subjected to various initial load distributions and then subjected to a new unequal load distribution resulting from subsequent fastener sequential failures. The final and main objective of this thesis is to present a methodology for computing the resulting gradual deterioration of the reliability of an aircraft structural component by employing a direct Monte Carlo simulation approach. The uncertainties associated with the time to crack initiation, the probability of crack detection, the
Relativity, symmetry and the structure of quantum theory
Klink, William H; Schweiger, Wolfgang
Quantum theory is one of the most successful of all physical theories. Our everyday world is dominated by devices that function because of knowledge of the quantum world. Yet many, physicists and non-physicists alike, find the theory which explains the behavior of the quantum world baffling and strange. This book is the first in a series of three that argues that relativity and symmetry determine the structure of quantum theory. That is to say, the structure of quantum theory is what it is because of relativity and symmetry. There are different types of relativity, each leading to a particular type of quantum theory. This book deals specifically with what we call Newton relativity, the form of relativity built into Newtonian mechanics, and the quantum theory to which it gives rise, which we call Galilean (often misleadingly called non-relativistic) quantum theory. Key Features: • Meaning and significance of the term of relativity; discussion of the principle of relativity. • Relation of symmetry to relati...
A Monte Carlo method using octree structure in photon and electron transport
International Nuclear Information System (INIS)
Ogawa, K.; Maeda, S.
1995-01-01
Most of the early Monte Carlo calculations in medical physics were used to calculate absorbed dose distributions, and detector responses and efficiencies. Recently, data acquisition in Single Photon Emission CT (SPECT) has been simulated by a Monte Carlo method to evaluate scatter photons generated in a human body and a collimator. Monte Carlo simulations in SPECT data acquisition are generally based on the transport of photons only because the photons being simulated are low energy, and therefore the bremsstrahlung productions by the electrons generated are negligible. Since the transport calculation of photons without electrons is much simpler than that with electrons, it is possible to accomplish the high-speed simulation in a simple object with one medium. Here, object description is important in performing the photon and/or electron transport using a Monte Carlo method efficiently. The authors propose a new description method using an octree representation of an object. Thus even if the boundaries of each medium are represented accurately, high-speed calculation of photon transport can be accomplished because the number of voxels is much fewer than that of the voxel-based approach which represents an object by a union of the voxels of the same size. This Monte Carlo code using the octree representation of an object first establishes the simulation geometry by reading octree string, which is produced by forming an octree structure from a set of serial sections for the object before the simulation; then it transports photons in the geometry. Using the code, if the user just prepares a set of serial sections for the object in which he or she wants to simulate photon trajectories, he or she can perform the simulation automatically using the suboptimal geometry simplified by the octree representation without forming the optimal geometry by handwriting
International Nuclear Information System (INIS)
Kist, Tarso B.L.; Orszag, M.; Davidovich, L.
1997-01-01
The dynamics of open system is frequently modeled in terms of a small system S coupled to a reservoir R, the last having an infinitely larger number of degree of freedom than S. Usually the dynamics of the S variables may be of interest, which can be studied using either Langevin equations, or master equations, or yet the path integral formulation. Useful alternatives for the master equation method are the Monte Carlo Wave-function method (MCWF), and Stochastic Schroedinger Equations (SSE's). The methods MCWF and SSE's recently experienced a fast development both in their theoretical background and applications to the study of the dissipative quantum systems dynamics in quantum optics. Even though these alternatives can be shown to be formally equivalent to the master equation approach, they are often regarded as mathematical tricks, with no relation to a concrete physical evolution of the system. The advantage of using them is that one has to deal with state vectors, instead of density matrices, thus reducing the total amount of matrix elements to be calculated. In this work, we consider the possibility of giving a physical interpretation to these methods, in terms of continuous measurements made on the evolving system. We show that physical realizations of the two methods are indeed possible, for a mode of the electromagnetic field in a cavity interacting with a continuum of modes corresponding to the field outside the cavity. Two schemes are proposed, consisting of a mode of the electromagnetic field interacting with a beam of Rydberg two-level atoms. In these schemes, the field mode plays the role of a small system and the atomic beam plays the role of a reservoir (infinitely larger number of degrees of freedom at finite temperature, the interaction between them being given by the Jaynes-Cummings model
Directory of Open Access Journals (Sweden)
Ambrish Singh
2015-08-01
Full Text Available The inhibition of the corrosion of N80 steel in 3.5 wt. % NaCl solution saturated with CO2 by four porphyrins, namely 5,10,15,20-tetrakis(4-hydroxyphenyl-21H,23H-porphyrin (HPTB, 5,10,15,20-tetra(4-pyridyl-21H,23H-porphyrin (T4PP, 4,4′,4″,4‴-(porphyrin-5,10,15,20-tetrayltetrakis(benzoic acid (THP and 5,10,15,20-tetraphenyl-21H,23H-porphyrin (TPP was studied using electrochemical impedance spectroscopy (EIS, potentiodynamic polarization, scanning electrochemical microscopy (SECM and scanning electron microscopy (SEM techniques. The results showed that the inhibition efficiency, η% increases with increasing concentration of the inhibitors. The EIS results revealed that the N80 steel surface with adsorbed porphyrins exhibited non-ideal capacitive behaviour with reduced charge transfer activity. Potentiodynamic polarization measurements indicated that the studied porphyrins acted as mixed type inhibitors. The SECM results confirmed the adsorption of the porphyrins on N80 steel thereby forming a relatively insulated surface. The SEM also confirmed the formation of protective films of the porphyrins on N80 steel surface thereby protecting the surface from direct acid attack. Quantum chemical calculations, quantitative structure activity relationship (QSAR were also carried out on the studied porphyrins and the results showed that the corrosion inhibition performances of the porphyrins could be related to their EHOMO, ELUMO, ω, and μ values. Monte Carlo simulation studies showed that THP has the highest adsorption energy, while T4PP has the least adsorption energy in agreement with the values of σ from quantum chemical calculations.
Structure and unity. Trancendence-philosophical interpretation of quantum physics
International Nuclear Information System (INIS)
Lambrecht, Juergen
2013-01-01
Since their beginnings at the begin of the 20th century quantum physics in the ontological and epistemological interpretation of their results is facing persistent difficulties, which could not be satisfactorily solved to this day. Some quantum phenomena are beyond of both our everyday understanding of the world and the classical-physical picture of the world, which is essentially based on the mechanics of Isaac Newton. They exceed our imagination and seem at least partly contradict logical and space-time laws. Transcendence-philosophical thinking, which exhibits a close structural relation to the logics of Georg Wilhelm Friedrich Hegel and to the philosophical systems analysis, provides a set of methodological instruments, which can help to avoid some problems of quantum-theoretical interpretation, which are in striking contrast to the mathematically consistent formulation of quantum theory. This is paradigmatically shown by selected main themes of the quantum-theoretical discussion.
Auxiliary-Field Quantum Monte Carlo Simulations of Strongly-Correlated Systems, the Final Report
Energy Technology Data Exchange (ETDEWEB)
Chang, C. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
2017-11-07
In this final report, we present preliminary results of ground state phases of interacting spinless Dirac fermions. The name "Dirac fermion" originates from the fact that low-energy excitations of electrons hopping on the honeycomb lattice are described by a relativistic Dirac equation. Dirac fermions have received much attention particularly after the seminal work of Haldale1 which shows that the quantum Hall physics can be realized on the honeycomb lattice without magnetic fields. Haldane's work later becomes the foundation of topological insulators (TIs). While the physics of TIs is based largely on spin-orbit coupled non-interacting electrons, it was conjectured that topological insulators can be induced by strong correlations alone.
Quantum algebra structure of certain Jackson integrals
International Nuclear Information System (INIS)
Matsuo, Atsushi
1993-01-01
The q-difference system satisfied by Jackson integrals with a configuration of A-type root system is studied. We explicitly construct some linear combination of Jackson integrals, which satisfies the quantum Knizhnik-Zamolodchikov equation for the 2-point correlation function of q-vertex operators, introduced by Frenkel and Reshetik hin, for the quantum affine algebra U q (sl 2 ). The expression of integrands for the n-point case is conjectured, and a set of linear relations for the corresponding Jackson integrals is proved. (orig.)
Positron follow-up in liquid water: I. A new Monte Carlo track-structure code.
Champion, C; Le Loirec, C
2006-04-07
When biological matter is irradiated by charged particles, a wide variety of interactions occur, which lead to a deep modification of the cellular environment. To understand the fine structure of the microscopic distribution of energy deposits, Monte Carlo event-by-event simulations are particularly suitable. However, the development of these track-structure codes needs accurate interaction cross sections for all the electronic processes: ionization, excitation, positronium formation and even elastic scattering. Under these conditions, we have recently developed a Monte Carlo code for positrons in water, the latter being commonly used to simulate the biological medium. All the processes are studied in detail via theoretical differential and total cross-section calculations performed by using partial wave methods. Comparisons with existing theoretical and experimental data in terms of stopping powers, mean energy transfers and ranges show very good agreements. Moreover, thanks to the theoretical description of positronium formation, we have access, for the first time, to the complete kinematics of the electron capture process. Then, the present Monte Carlo code is able to describe the detailed positronium history, which will provide useful information for medical imaging (like positron emission tomography) where improvements are needed to define with the best accuracy the tumoural volumes.
Ruggeri, Michele; Luo, Hongjun; Alavi, Ali
Full Configuration Interaction Quantum Monte Carlo (FCIQMC) is able to give remarkably accurate results in the study of atoms and molecules. The study of the uniform electron gas (UEG) on the other hand has proven to be much harder, particularly in the low density regime. The source of this difficulty comes from the strong interparticle correlations that arise at low density, and essentially forbid the study of the electron gas in proximity of Wigner crystallization. We extend a previous study on the three dimensional electron gas computing the energy of a fully polarized gas for N=27 electrons at high and medium density (rS = 0 . 5 to 5 . 0). We show that even when dealing with a polarized UEG the computational cost of the study of systems with rS > 5 . 0 is prohibitive; in order to deal with correlations and to extend the density range that to be studied we introduce a basis of localized states and an effective transcorrelated Hamiltonian.
Viel, Alexandra; Coutinho-Neto, Maurício D; Manthe, Uwe
2007-01-14
Quantum dynamics calculations of the ground state tunneling splitting and of the zero point energy of malonaldehyde on the full dimensional potential energy surface proposed by Yagi et al. [J. Chem. Phys. 1154, 10647 (2001)] are reported. The exact diffusion Monte Carlo and the projection operator imaginary time spectral evolution methods are used to compute accurate benchmark results for this 21-dimensional ab initio potential energy surface. A tunneling splitting of 25.7+/-0.3 cm-1 is obtained, and the vibrational ground state energy is found to be 15 122+/-4 cm-1. Isotopic substitution of the tunneling hydrogen modifies the tunneling splitting down to 3.21+/-0.09 cm-1 and the vibrational ground state energy to 14 385+/-2 cm-1. The computed tunneling splittings are slightly higher than the experimental values as expected from the potential energy surface which slightly underestimates the barrier height, and they are slightly lower than the results from the instanton theory obtained using the same potential energy surface.
Spin-driven structural effects in alkali doped (4)He clusters from quantum calculations.
Bovino, S; Coccia, E; Bodo, E; Lopez-Durán, D; Gianturco, F A
2009-06-14
In this paper, we carry out variational Monte Carlo and diffusion Monte Carlo (DMC) calculations for Li(2)((1)Sigma(g) (+))((4)He)(N) and Li(2)((3)Sigma(u) (+))((4)He)(N) with N up to 30 and discuss in detail the results of our computations. After a comparison between our DMC energies with the "exact" discrete variable representation values for the species with one (4)He, in order to test the quality of our computations at 0 K, we analyze the structural features of the whole range of doped clusters. We find that both species reside on the droplet surface, but that their orientation is spin driven, i.e., the singlet molecule is perpendicular and the triplet one is parallel to the droplet's surface. We have also computed quantum vibrational relaxation rates for both dimers in collision with a single (4)He and we find them to differ by orders of magnitude at the estimated surface temperature. Our results therefore confirm the findings from a great number of experimental data present in the current literature and provide one of the first attempts at giving an accurate, fully quantum picture for the nanoscopic properties of alkali dimers in (4)He clusters.
Ziti, S.; Aouini, S.; Labrim, H.; Bahmad, L.
2017-02-01
We study the magnetic layering transitions in a polyamidoamine (PAMAM) dendrimer nano-structure, under the effect of an external magnetic field. We examine the magnetic properties, of this model of the spin S=1 Ising ferromagnetic in real nanostructure used in several scientific domains. For T=0, we give and discuss the ground state phase diagrams. At non null temperatures, we applied the Monte Carlo simulations giving important results summarized in the form of the phase diagrams. We also analyzed the effect of varying the external magnetic field, and found the layering transitions in the polyamidoamine (PAMAM) dendrimer nano-structure.
Quantum mechanical effects in plasmonic structures with subnanometre gaps.
Zhu, Wenqi; Esteban, Ruben; Borisov, Andrei G; Baumberg, Jeremy J; Nordlander, Peter; Lezec, Henri J; Aizpurua, Javier; Crozier, Kenneth B
2016-06-03
Metallic structures with nanogap features have proven highly effective as building blocks for plasmonic systems, as they can provide a wide tuning range of operating frequencies and large near-field enhancements. Recent work has shown that quantum mechanical effects such as electron tunnelling and nonlocal screening become important as the gap distances approach the subnanometre length-scale. Such quantum effects challenge the classical picture of nanogap plasmons and have stimulated a number of theoretical and experimental studies. This review outlines the findings of many groups into quantum mechanical effects in nanogap plasmons, and discusses outstanding challenges and future directions.
Structure an dynamics in cavity quantum electrodynamics
International Nuclear Information System (INIS)
Kimble, H.J.
1994-01-01
Much of the theoretical background related to the radiative processes for atoms in the presence of boundaries comes from two often disjoint areas, namely cavity quantum electrodynamics and optical bistability with two-state atoms. While the former of these areas has been associated to a large degree with studies in a perturbative domain of altered associated to a large degree with studies in a perturbative domain of altered emission processes in the presence of boundaries other than those of free space, the latter is often viewed from the perspective of hysteresis cycles and device applications. With the exception of the laser, however, perhaps the most extensive investigations of quantum statistical processes in quantum optics are to be found in the literature on bistability with two-state atoms and on cavity QED. Unfortunately, the degree of overlap of these two areas has not always been fully appreciated. This circumstance is perhaps due in part to the fact that the investigation of dynamical processes in cavity QED has had as its cornerstone the Jaynes-Cummings problem, with extensions to include, for example, small amounts of dissipation. On the other hand, a principle aspect of the bistability literature has been the study of quantum fluctuations in open systems for which dissipation plays a central role, but for which the coherent quantum dynamics of the Haynes-Cummings model are to a large measure lost due to the usual assumption of large system size and weak coupling (as in the standard theory of the laser). 132 refs., 26 figs., 1 tab
About the structure of quantum intermediate state of superconductors
International Nuclear Information System (INIS)
Ledenev, O.P.
2008-01-01
The calculation of spatial structure of a quantum intermediate state in Type I superconductors is completed. Theoretical model of thermodynamics of considered state was proposed by Andreev. It is shown, that in a quantum case, the period of structure appears significantly smaller and has different dependence on both the magnetic field and temperature than in the classical intermediate Landau state. The decrease of thickness of normal layers results in increase of characteristic distance between the quantum Andreev levels of electronic excitations, and the transition to the quantum intermediate from classical state is realized at higher temperatures ∼1 K, than it was supposed in previous works. The comparison of calculation data with experimental results, for example using the sample of mono-crystal gallium, is conducted
Spacetime structure of an evaporating black hole in quantum gravity
International Nuclear Information System (INIS)
Bonanno, A.; Reuter, M.
2006-01-01
The impact of the leading quantum gravity effects on the dynamics of the Hawking evaporation process of a black hole is investigated. Its spacetime structure is described by a renormalization group improved Vaidya metric. Its event horizon, apparent horizon, and timelike limit surface are obtained by taking the scale dependence of Newton's constant into account. The emergence of a quantum ergosphere is discussed. The final state of the evaporation process is a cold, Planck size remnant
Internal quantum efficiency enhancement of GaInN/GaN quantum-well structures using Ag nanoparticles
DEFF Research Database (Denmark)
Iida, Daisuke; Fadil, Ahmed; Chen, Yuntian
2015-01-01
We report internal quantum efficiency enhancement of thin p-GaN green quantumwell structure using self-assembled Ag nanoparticles. Temperature dependent photoluminescence measurements are conducted to determine the internal quantum efficiency. The impact of excitation power density on the enhance......We report internal quantum efficiency enhancement of thin p-GaN green quantumwell structure using self-assembled Ag nanoparticles. Temperature dependent photoluminescence measurements are conducted to determine the internal quantum efficiency. The impact of excitation power density...
Quantum Ising model on hierarchical structures
International Nuclear Information System (INIS)
Lin Zhifang; Tao Ruibao.
1989-11-01
A quantum Ising chain with both the exchange couplings and the transverse fields arranged in a hierarchical way is considered. Exact analytical results for the critical line and energy gap are obtained. It is shown that when R 1 not= R 2 , where R 1 and R 2 are the hierarchical parameters for the exchange couplings and the transverse fields, respectively, the system undergoes a phase transition in a different universality class from the pure quantum Ising chain with R 1 =R 2 =1. On the other hand, when R 1 =R 2 =R, there exists a critical value R c dependent on the furcating number of the hierarchy. In case of R > R c , the system is shown to exhibit as Ising-like critical point with the critical behaviour the same as in the pure case, while for R c the system belongs to another universality class. (author). 19 refs, 2 figs
International Nuclear Information System (INIS)
Shen Jianqi
2011-01-01
Quantum vacuum mode structure can be changed due to length scale fluctuation of the cross section of a metallic waveguide. Such a structure change in vacuum modes (particularly in cutoff vacuum modes) would lead to dramatic enhancement or inhibition of spontaneous emission decay of atoms and, if the waveguide is filled with a dilute atomic vapor consisting of quantum-coherent atoms of a four-level tripod-configuration system, an optical wave propagating inside the waveguide can be coherently manipulated by tunable constructive and destructive quantum interference between two control transitions (driven by two control fields) in a quite unusual way (e.g., the optical response, in which a three-level dark state is involved, is sensitive to the waveguide dimension variations at certain positions of resonance of the atomic spontaneous emission decay rate). Therefore, an intriguing effect that can be employed to designs of new photonic and quantum optical devices could be achieved based on the present mechanisms of quantum-vacuum manipulation and quantum coherence control.
Quantum A∞-structures for open-closed topological strings
International Nuclear Information System (INIS)
Herbst, M.
2006-02-01
We study factorizations of topological string amplitudes on higher genus Riemann surfaces with multiple boundary components and find quantum A ∞ -relations, which are the higher genus analog of the (classical) A ∞ -relations on the disk. For topological strings with c=3 the quantum A ∞ -relations are trivially satisfied on a single D-brane, whereas in a multiple D-brane configuration they may be used to compute open higher genus amplitudes recursively from disk amplitudes. This can be helpful in open Gromov-Witten theory in order to determine open string higher genus instanton corrections. Finally, we find that the quantum A ∞ -structure cannot quite be recast into a quantum master equation on the open string moduli space. (orig.)
A reliability analysis framework with Monte Carlo simulation for weld structure of crane's beam
Wang, Kefei; Xu, Hongwei; Qu, Fuzheng; Wang, Xin; Shi, Yanjun
2018-04-01
The reliability of the crane product in engineering is the core competitiveness of the product. This paper used Monte Carlo method analyzed the reliability of the weld metal structure of the bridge crane whose limit state function is mathematical expression. Then we obtained the minimum reliable welding feet height value for the welds between cover plate and web plate on main beam in different coefficients of variation. This paper provides a new idea and reference for the growth of the inherent reliability of crane.
Variational Monte Carlo Technique
Indian Academy of Sciences (India)
Home; Journals; Resonance – Journal of Science Education; Volume 19; Issue 8. Variational Monte Carlo Technique: Ground State Energies of Quantum Mechanical Systems. Sukanta Deb. General Article Volume 19 Issue 8 August 2014 pp 713-739 ...
Quantum waveguide theory of a fractal structure
International Nuclear Information System (INIS)
Lin Zhiping; Hou Zhilin; Liu Youyan
2007-01-01
The electronic transport properties of fractal quantum waveguide networks in the presence of a magnetic field are studied. A Generalized Eigen-function Method (GEM) is used to calculate the transmission and reflection coefficients of the studied systems unto the fourth generation Sierpinski fractal network with node number N=123. The relationship among the transmission coefficient T, magnetic flux Φ and wave vector k is investigated in detail. The numerical results are shown by the three-dimensional plots and contour maps. Some resonant-transmission features and the symmetry of the transmission coefficient T to flux Φ are observed and discussed, and compared with the results of the tight-binding model
Quantum Dot Detectors with Plasmonic Structures
2015-05-15
configuration of polarization and propagation is depicted (E, H , and k denote electric field, magnetic field, and wave vector, respectively) are available in...4. G. T. Liu, A. Stintz, H . Li, T. C. Newell, G. L. Gray, P. M. Varangis, K. J. Malloy, and L. F. Lester, “The Influence of Quantum-Well Composition...A. Barve, J. Montoya , W.-Y. Jang, S. R. J. Brueck, M. Sundaram, A. Reisinger, S. Krishna, and S. K. Noh, “A monolithically integrated plasmonic
Tailoring quantum structures for active photonic crystals
DEFF Research Database (Denmark)
Kuznetsova, Nadezda
demonstrated various trench profiles along the [0-1-1] and [0-11] crystallographic directions. Selectively grown InGaAs/InP quantum wells (QWs) possessed distinct geometrical and optical properties in the cases of directly grown InGaAs and when an InP buffer was deposited underneath. The fabrication process...... consumption for on-chip and chip-to-chip optical communication. In order to develop metal-organic vapor phase epitaxial selective area etching and growth, a mask was fabricated in the HSQ e-beam resist including optimization of exposure and development conditions. By use of CBr4 as an etchant, in situ etching...
Detection of electromagnetic radiation using micromechanical multiple quantum wells structures
Datskos, Panagiotis G [Knoxville, TN; Rajic, Slobodan [Knoxville, TN; Datskou, Irene [Knoxville, TN
2007-07-17
An apparatus and method for detecting electromagnetic radiation employs a deflectable micromechanical apparatus incorporating multiple quantum wells structures. When photons strike the quantum-well structure, physical stresses are created within the sensor, similar to a "bimetallic effect." The stresses cause the sensor to bend. The extent of deflection of the sensor can be measured through any of a variety of conventional means to provide a measurement of the photons striking the sensor. A large number of such sensors can be arranged in a two-dimensional array to provide imaging capability.
Monte Carlo study of the honeycomb structure of anthraquinone molecules on Cu(111)
Kim, Kwangmoo; Einstein, T. L.
2011-06-01
Using Monte Carlo calculations of the two-dimensional (2D) triangular lattice gas model, we demonstrate a mechanism for the spontaneous formation of honeycomb structure of anthraquinone (AQ) molecules on a Cu(111) plane. In our model long-range attractions play an important role, in addition to the long-range repulsions and short-range attractions proposed by Pawin, Wong, Kwon, and Bartels [ScienceSCIEAS0036-807510.1126/science.1129309 313, 961 (2006)]. We provide a global account of the possible combinations of long-range attractive coupling constants which lead to a honeycomb superstructure. We also provide the critical temperature of disruption of the honeycomb structure and compare the critical local coverage rate of AQ’s where the honeycomb structure starts to form with the experimental observations.
Directory of Open Access Journals (Sweden)
Kecheng Yang
Full Text Available Sampling enrichment toward a target state, an analogue of the improvement of sampling efficiency (SE, is critical in both the refinement of protein structures and the generation of near-native structure ensembles for the exploration of structure-function relationships. We developed a hybrid molecular dynamics (MD-Monte Carlo (MC approach to enrich the sampling toward the target structures. In this approach, the higher SE is achieved by perturbing the conventional MD simulations with a MC structure-acceptance judgment, which is based on the coincidence degree of small angle x-ray scattering (SAXS intensity profiles between the simulation structures and the target structure. We found that the hybrid simulations could significantly improve SE by making the top-ranked models much closer to the target structures both in the secondary and tertiary structures. Specifically, for the 20 mono-residue peptides, when the initial structures had the root-mean-squared deviation (RMSD from the target structure smaller than 7 Å, the hybrid MD-MC simulations afforded, on average, 0.83 Å and 1.73 Å in RMSD closer to the target than the parallel MD simulations at 310K and 370K, respectively. Meanwhile, the average SE values are also increased by 13.2% and 15.7%. The enrichment of sampling becomes more significant when the target states are gradually detectable in the MD-MC simulations in comparison with the parallel MD simulations, and provide >200% improvement in SE. We also performed a test of the hybrid MD-MC approach in the real protein system, the results showed that the SE for 3 out of 5 real proteins are improved. Overall, this work presents an efficient way of utilizing solution SAXS to improve protein structure prediction and refinement, as well as the generation of near native structures for function annotation.
Monte Carlo simulation study of a selforganisation process leading to ordered precipitate structures
International Nuclear Information System (INIS)
Zirkelbach, F.; Haeberlen, M.; Lindner, J.K.N.; Stritzker, B.
2007-01-01
Periodically arranged, selforganised, nanometric, amorphous precipitates have been observed after high-fluence ion implantations into solids for a number of ion/target combinations at certain implantation conditions. A model describing the ordering process based on compressive stress exerted by the amorphous inclusions as a result of the density change upon amorphisation is introduced. A Monte Carlo simulation code, which focuses on high-fluence carbon implantations into silicon, is able to reproduce experimentally observed nanolamella distributions as well as the formation of continuous amorphous layers. By means of simulation, the selforganisation process becomes traceable and detailed information about the compositional and structural state during the ordering process is obtained. Based on simulation results, a recipe is proposed for producing broad distributions of ordered lamellar structures
Energy Technology Data Exchange (ETDEWEB)
Potter, Jr., B.G.; Tikare, V.; Tuttle, B.A.
1999-06-30
A 2-D, lattice-Monte Carlo approach was developed to simulate ferroelectric domain structure. The model currently utilizes a Hamiltonian for the total energy based only upon electrostatic terms involving dipole-dipole interactions, local polarization gradients and the influence of applied electric fields. The impact of boundary conditions on the domain configurations obtained was also examined. In general, the model exhibits domain structure characteristics consistent with those observed in a tetragonally distorted ferroelectric. The model was also extended to enable the simulation of ferroelectric hysteresis behavior. Simulated hysteresis loops were found to be very similar in appearance to those observed experimentally in actual materials. This qualitative agreement between the simulated hysteresis loop characteristics and real ferroelectric behavior was also confirmed in simulations run over a range of simulation temperatures and applied field frequencies.
Directory of Open Access Journals (Sweden)
Ertekin Öztekin Öztekin
2015-12-01
Full Text Available Design of the distance of bolts to each other and design of the distance of bolts to the edge of connection plates are made based on minimum and maximum boundary values proposed by structural codes. In this study, reliabilities of those distances were investigated. For this purpose, loading types, bolt types and plate thicknesses were taken as variable parameters. Monte Carlo Simulation (MCS method was used in the reliability computations performed for all combination of those parameters. At the end of study, all reliability index values for all those distances were presented in graphics and tables. Results obtained from this study compared with the values proposed by some structural codes and finally some evaluations were made about those comparisons. Finally, It was emphasized in the end of study that, it would be incorrect of the usage of the same bolt distances in the both traditional designs and the higher reliability level designs.
From quantum fields to fractal structures: intermittency in particle physics
International Nuclear Information System (INIS)
Peschanski, R.
1991-01-01
Some features and theoretical interpretations of the intermittency phenomenon observed in high-energy multi-particle production are recalled. One develops on the various connections found with fractal structuration of fluctuations in turbulence, spin-glass physics and aggregation phenomena described by the non-linear Smoluchowski equation. This may lead to a new approach to quantum field properties
Orientation dependent emission properties of columnar quantum dash laser structures
Hein, S.; Podemski, P.; Sek, G.; Misiewicz, J.; Ridha, P.; Fiore, A.; Patriarche, G.; Höfling, S.; Forchel, A.
2009-01-01
InAs columnar quantum dash (CQDash) structures on (100) InP have been realized by gas source molecular beam epitaxy for stacking numbers of up to 24. Laser devices show low threshold current densities between 0.73 and 3.5 kA/ cm2, dependent on the CQDash orientation within the cavity.
Negative thermal expansion near two structural quantum phase transitions
Energy Technology Data Exchange (ETDEWEB)
Occhialini, Connor A.; Handunkanda, Sahan U.; Said, Ayman; Trivedi, Sudhir; Guzmán-Verri, G. G.; Hancock, Jason N.
2017-12-01
Recent experimental work has revealed that the unusually strong, isotropic structural negative thermal expansion in cubic perovskite ionic insulator ScF3 occurs in excited states above a ground state tuned very near a structural quantum phase transition, posing a question of fundamental interest as to whether this special circumstance is related to the anomalous behavior. To test this hypothesis, we report an elastic and inelastic x-ray scattering study of a second system Hg2I2 also tuned near a structural quantum phase transition while retaining stoichiometric composition and high crystallinity. We find similar behavior and significant negative thermal expansion below 100 K for dimensions along the body-centered-tetragonal c axis, bolstering the connection between negative thermal expansion and zero-temperature structural transitions.We identify the common traits between these systems and propose a set of materials design principles that can guide discovery of newmaterials exhibiting negative thermal expansion
Effect of structural disorder on quantum oscillations in graphite
Energy Technology Data Exchange (ETDEWEB)
Camargo, B. C., E-mail: b.c-camargo@yahoo.com.br; Kopelevich, Y. [Instituto de Fisica Gleb Wataghin, Universidade Estadual de Campinas, Unicamp 13083-970, Campinas, São Paulo (Brazil); Usher, A.; Hubbard, S. B. [School of Physics, University of Exeter, Stocker Road, Exeter EX4 4QL (United Kingdom)
2016-01-18
We have studied the effect of structural disorder on the de Haas van Alphen and Shubnikov de Haas quantum oscillations measured in natural, Kish, and highly oriented pyrolytic graphite samples at temperatures down to 30 mK and at magnetic fields up to 14 T. The measurements were performed on different samples characterized by means of x-ray diffractometry, transmission electron microscopy, and atomic-force microscopy techniques. Our results reveal a correlation between the amplitude of quantum oscillations and the sample surface roughness.
Nonlocal transformation of the internal quantum particle structure
Directory of Open Access Journals (Sweden)
Alexey Yu. Samarin
2016-09-01
Full Text Available The analysis of the integral wave equation, having path integral kernel, has resulted, that collapse phenomenon is based on the nonlocal transformation of the internal structure of a quantum particle, considering in the form of the matter fields collection. This nonlocality allows to escape the contradiction between the reduction quantum mechanics postulate and special relativity. It is shown, that the wave function transformation, corresponding to von Neumann's reduction, has the deterministic nature and the quantum mechanics stochasticity is a consequence of a macroscopic measurer presence in the measuring process. Besides it is demonstrated, that the decogerence phenomenon has the same mechanism of the wave function transformation. EPR-type experiment is described in detail and the possibility of the faster-then light communication is proved, as well the possible rules of thumb of this communication are proposed.
International Nuclear Information System (INIS)
Chen, Chun-Nan; Shyu, Feng-Lin; Chung, Hsien-Ching; Lin, Chiun-Yan; Wu, Jhao-Ying
2016-01-01
Mainly based on non-equilibrium Green’s function technique in combination with the three-band model, a full atomistic-scale and full quantum method for solving quantum transport problems of a zigzag-edge molybdenum disulfide nanoribbon (zMoSNR) structure is proposed here. For transport calculations, the relational expressions of a zMoSNR crystalline solid and its whole device structure are derived in detail and in its integrity. By adopting the complex-band structure method, the boundary treatment of this open boundary system within the non-equilibrium Green’s function framework is so straightforward and quite sophisticated. The transmission function, conductance, and density of states of zMoSNR devices are calculated using the proposed method. The important findings in zMoSNR devices such as conductance quantization, van Hove singularities in the density of states, and contact interaction on channel are presented and explored in detail.
Energy Technology Data Exchange (ETDEWEB)
Chen, Chun-Nan, E-mail: quantum@mail.tku.edu.tw, E-mail: ccn1114@kimo.com [Quantum Engineering Laboratory, Department of Physics, Tamkang University, Tamsui, New Taipei 25137, Taiwan (China); Shyu, Feng-Lin [Department of Physics, R.O.C. Military Academy, Kaohsiung 830, Taiwan (China); Chung, Hsien-Ching; Lin, Chiun-Yan [Department of Physics, National Cheng Kung University, Tainan 70101, Taiwan (China); Wu, Jhao-Ying [Center of General Studies, National Kaohsiung Marine University, Kaohsiung 811, Taiwan (China)
2016-08-15
Mainly based on non-equilibrium Green’s function technique in combination with the three-band model, a full atomistic-scale and full quantum method for solving quantum transport problems of a zigzag-edge molybdenum disulfide nanoribbon (zMoSNR) structure is proposed here. For transport calculations, the relational expressions of a zMoSNR crystalline solid and its whole device structure are derived in detail and in its integrity. By adopting the complex-band structure method, the boundary treatment of this open boundary system within the non-equilibrium Green’s function framework is so straightforward and quite sophisticated. The transmission function, conductance, and density of states of zMoSNR devices are calculated using the proposed method. The important findings in zMoSNR devices such as conductance quantization, van Hove singularities in the density of states, and contact interaction on channel are presented and explored in detail.
Directory of Open Access Journals (Sweden)
Tumpal Sihombing
2013-01-01
Full Text Available The world is entering the era of recession when the trend is bearish and market is not so favorable. The capital markets in every major country were experiencing great amount of loss and people suffered in their investment. The Jakarta Composite Index (JCI has shown a great downturn for the past one year but the trend bearish year of the JCI. Therefore, rational investors should consider restructuring their portfolio to set bigger proportion in bonds and cash instead of stocks. Investors can apply modern portfolio theory by Harry Markowitz to find the optimum asset allocation for their portfolio. Higher return is always associated with higher risk. This study shows investors how to find out the lowest risk of a portfolio investment by providing them with several structures of portfolio weighting. By this way, investor can compare and make the decision based on risk-return consideration and opportunity cost as well. Keywords: Modern portfolio theory, Monte Carlo, linear programming
Protein structure refinement using a quantum mechanics-based chemical shielding predictor.
Bratholm, Lars A; Jensen, Jan H
2017-03-01
The accurate prediction of protein chemical shifts using a quantum mechanics (QM)-based method has been the subject of intense research for more than 20 years but so far empirical methods for chemical shift prediction have proven more accurate. In this paper we show that a QM-based predictor of a protein backbone and CB chemical shifts (ProCS15, PeerJ , 2016, 3, e1344) is of comparable accuracy to empirical chemical shift predictors after chemical shift-based structural refinement that removes small structural errors. We present a method by which quantum chemistry based predictions of isotropic chemical shielding values (ProCS15) can be used to refine protein structures using Markov Chain Monte Carlo (MCMC) simulations, relating the chemical shielding values to the experimental chemical shifts probabilistically. Two kinds of MCMC structural refinement simulations were performed using force field geometry optimized X-ray structures as starting points: simulated annealing of the starting structure and constant temperature MCMC simulation followed by simulated annealing of a representative ensemble structure. Annealing of the CHARMM structure changes the CA-RMSD by an average of 0.4 Å but lowers the chemical shift RMSD by 1.0 and 0.7 ppm for CA and N. Conformational averaging has a relatively small effect (0.1-0.2 ppm) on the overall agreement with carbon chemical shifts but lowers the error for nitrogen chemical shifts by 0.4 ppm. If an amino acid specific offset is included the ProCS15 predicted chemical shifts have RMSD values relative to experiments that are comparable to popular empirical chemical shift predictors. The annealed representative ensemble structures differ in CA-RMSD relative to the initial structures by an average of 2.0 Å, with >2.0 Å difference for six proteins. In four of the cases, the largest structural differences arise in structurally flexible regions of the protein as determined by NMR, and in the remaining two cases, the large structural
Strong quantum-confined stark effect in germanium quantum-well structures on silicon
International Nuclear Information System (INIS)
Kuo, Y.; Lee, Y. K.; Gei, Y.; Ren, S; Roth, J. E.; Miller, D. A.; Harris, J. S.
2006-01-01
Silicon is the dominant semiconductor for electronics, but there is now a growing need to integrate such component with optoelectronics for telecommunications and computer interconnections. Silicon-based optical modulators have recently been successfully demonstrated but because the light modulation mechanisms in silicon are relatively weak, long (for example, several millimeters) devices or sophisticated high-quality-factor resonators have been necessary. Thin quantum-well structures made from III-V semiconductors such as GaAs, InP and their alloys exhibit the much stronger Quantum-Confined Stark Effect (QCSE) mechanism, which allows modulator structures with only micrometers of optical path length. Such III-V materials are unfortunately difficult to integrate with silicon electronic devices. Germanium is routinely integrated with silicon in electronics, but previous silicon-germanium structures have also not shown strong modulation effects. Here we report the discovery of the QCSE, at room temperature, in thin germanium quantum-well structures grown on silicon. The QCSE here has strengths comparable to that in III-V materials. Its clarity and strength are particularly surprising because germanium is an indirect gap semiconductor, such semiconductors often display much weak optical effects than direct gap materials (such as the III-V materials typically used for optoelectronics). This discovery is very promising for small, high-speed, low-power optical output devices fully compatible with silicon electronics manufacture. (author)
Black Holes and Quantum Theory: The Fine Structure Constant Connection
Directory of Open Access Journals (Sweden)
Cahill R. T.
2006-10-01
Full Text Available The new dynamical theory of space is further confirmed by showing that the effective “black hole” masses M BH in 19 spherical star systems, from globular clusters to galaxies, with masses M , satisfy the prediction that M BH = α 2 M , where α is the fine structure constant. As well the necessary and unique generalisations of the Schr ̈ odinger and Dirac equations permit the first derivation of gravity from a deeper theory, showing that gravity is a quantum effect of quantum matter interacting with the dynamical space. As well the necessary generalisation of Maxwell’s equations displays the observed light bending effects. Finally it is shown from the generalised Dirac equation where the spacetime mathematical formalism, and the accompanying geodesic prescription for matter trajectories, comes from. The new theory of space is non-local and we see many parallels between this and quantum theory, in addition to the fine structure constant manifesting in both, so supporting the argument that space is a quantum foam system, as implied by the deeper information-theoretic theory known as Process Physics. The spatial dynamics also provides an explanation for the “dark matter” effect and as well the non-locality of the dynamics provides a mechanism for generating the uniformity of the universe, so explaining the cosmological horizon problem.
Energy Technology Data Exchange (ETDEWEB)
Radhakrishnan, B., E-mail: radhakrishnb@ornl.gov; Eisenbach, M.; Burress, T.A.
2017-06-15
Highlights: • Developed new scaling technique for dipole–dipole interaction energy. • Developed new scaling technique for exchange interaction energy. • Used scaling laws to extend atomistic simulations to micrometer length scale. • Demonstrated transition from mono-domain to vortex magnetic structure. • Simulated domain wall width and transition length scale agree with experiments. - Abstract: A new scaling approach has been proposed for the spin exchange and the dipole–dipole interaction energy as a function of the system size. The computed scaling laws are used in atomistic Monte Carlo simulations of magnetic moment evolution to predict the transition from single domain to a vortex structure as the system size increases. The width of a 180° – domain wall extracted from the simulated structures is in close agreement with experimentally values for an F–Si alloy. The transition size from a single domain to a vortex structure is also in close agreement with theoretically predicted and experimentally measured values for Fe.
Structure and agency in development-induced forced migration: the case of Brazil's Belo Monte Dam.
Randell, Heather
2016-03-01
This paper examines how structure and agency interact to shape forced migration outcomes. Specifically, I ask how structural factors such as compensation policies as well as social, financial, and human capital may either foster or constrain migration aspirations and capabilities. I use longitudinal, semi-structured interview data to study forced migration among farmers displaced by the Belo Monte Dam in the Brazilian Amazon. Results from baseline interviews indicate that nearly all community members aspired to purchase rural land in the region and maintain livelihoods as cacao farmers or cattle ranchers. Constraints limiting the ability to attain aspirations included strict requirements on land titles for properties, delays in receiving compensation, rising land prices, and the lack of power to negotiate for better compensation. Despite these constraints, most migrants succeeded in attaining aspirations, as they were able to mobilize resources such as social networks, financial capital, skills, and knowledge. These findings highlight the importance of considering the relationship between structure and agency within forced migration research. I conclude by discussing how the findings may inform resettlement policies for future cases of development- or environment-induced forced migration.
Kinetic Monte Carlo Potts Model for Simulating a High Burnup Structure in UO2
International Nuclear Information System (INIS)
Oh, Jae-Yong; Koo, Yang-Hyun; Lee, Byung-Ho
2008-01-01
A Potts model, based on the kinetic Monte Carlo method, was originally developed for magnetic domain evolutions, but it was also proposed as a model for a grain growth in polycrystals due to similarities between Potts domain structures and grain structures. It has modeled various microstructural phenomena such as grain growths, a recrystallization, a sintering, and so on. A high burnup structure (HBS) is observed in the periphery of a high burnup UO 2 fuel. Although its formation mechanism is not clearly understood yet, its characteristics are well recognized: The HBS microstructure consists of very small grains and large bubbles instead of original as-sintered grains. A threshold burnup for the HBS is observed at a local burnup 60-80 Gwd/tM, and the threshold temperature is 1000-1200 .deg. C. Concerning a energy stability, the HBS can be created if the system energy of the HBS is lower than that of the original structure in an irradiated UO 2 . In this paper, a Potts model was implemented for simulating the HBS by calculating system energies, and the simulation results were compared with the HBS characteristics mentioned above
Caffarel, Michel; Giner, Emmanuel; Scemama, Anthony; Ramírez-Solís, Alejandro
2014-12-09
We present a comparative study of the spatial distribution of the spin density of the ground state of CuCl2 using Density Functional Theory (DFT), quantum Monte Carlo (QMC), and post-Hartree-Fock wave function theory (WFT). A number of studies have shown that an accurate description of the electronic structure of the lowest-lying states of this molecule is particularly challenging due to the interplay between the strong dynamical correlation effects in the 3d shell and the delocalization of the 3d hole over the chlorine atoms. More generally, this problem is representative of the difficulties encountered when studying open-shell metal-containing molecular systems. Here, it is shown that qualitatively different results for the spin density distribution are obtained from the various quantum-mechanical approaches. At the DFT level, the spin density distribution is found to be very dependent on the functional employed. At the QMC level, Fixed-Node Diffusion Monte Carlo (FN-DMC) results are strongly dependent on the nodal structure of the trial wave function. Regarding wave function methods, most approaches not including a very high amount of dynamic correlation effects lead to a much too high localization of the spin density on the copper atom, in sharp contrast with DFT. To shed some light on these conflicting results Full CI-type (FCI) calculations using the 6-31G basis set and based on a selection process of the most important determinants, the so-called CIPSI approach (Configuration Interaction with Perturbative Selection done Iteratively) are performed. Quite remarkably, it is found that for this 63-electron molecule and a full CI space including about 10(18) determinants, the FCI limit can almost be reached. Putting all results together, a natural and coherent picture for the spin distribution is proposed.
International Nuclear Information System (INIS)
Caffarel, Michel; Applencourt, Thomas; Scemama, Anthony; Giner, Emmanuel
2016-01-01
All-electron Fixed-node Diffusion Monte Carlo calculations for the nonrelativistic ground-state energy of the water molecule at equilibrium geometry are presented. The determinantal part of the trial wavefunction is obtained from a selected Configuration Interaction calculation [Configuration Interaction using a Perturbative Selection done Iteratively (CIPSI) method] including up to about 1.4 × 10 6 of determinants. Calculations are made using the cc-pCVnZ family of basis sets, with n = 2 to 5. In contrast with most quantum Monte Carlo works no re-optimization of the determinantal part in presence of a Jastrow is performed. For the largest cc-pCV5Z basis set the lowest upper bound for the ground-state energy reported so far of −76.437 44(18) is obtained. The fixed-node energy is found to decrease regularly as a function of the cardinal number n and the Complete Basis Set limit associated with exact nodes is easily extracted. The resulting energy of −76.438 94(12) — in perfect agreement with the best experimentally derived value — is the most accurate theoretical estimate reported so far. We emphasize that employing selected configuration interaction nodes of increasing quality in a given family of basis sets may represent a simple, deterministic, reproducible, and systematic way of controlling the fixed-node error in diffusion Monte Carlo.
Energy Technology Data Exchange (ETDEWEB)
Caffarel, Michel; Applencourt, Thomas; Scemama, Anthony [Laboratoire de Chimie et Physique Quantique, CNRS-Université de Toulouse, Toulouse (France); Giner, Emmanuel [Dipartimento di Scienze Chimiche e Farmaceutiche, Universit degli Studi di Ferrara, Ferrara (Italy)
2016-04-21
All-electron Fixed-node Diffusion Monte Carlo calculations for the nonrelativistic ground-state energy of the water molecule at equilibrium geometry are presented. The determinantal part of the trial wavefunction is obtained from a selected Configuration Interaction calculation [Configuration Interaction using a Perturbative Selection done Iteratively (CIPSI) method] including up to about 1.4 × 10{sup 6} of determinants. Calculations are made using the cc-pCVnZ family of basis sets, with n = 2 to 5. In contrast with most quantum Monte Carlo works no re-optimization of the determinantal part in presence of a Jastrow is performed. For the largest cc-pCV5Z basis set the lowest upper bound for the ground-state energy reported so far of −76.437 44(18) is obtained. The fixed-node energy is found to decrease regularly as a function of the cardinal number n and the Complete Basis Set limit associated with exact nodes is easily extracted. The resulting energy of −76.438 94(12) — in perfect agreement with the best experimentally derived value — is the most accurate theoretical estimate reported so far. We emphasize that employing selected configuration interaction nodes of increasing quality in a given family of basis sets may represent a simple, deterministic, reproducible, and systematic way of controlling the fixed-node error in diffusion Monte Carlo.
Ferroelectric tunnel junctions with multi-quantum well structures
Energy Technology Data Exchange (ETDEWEB)
Ma, Zhijun; Zhang, Tianjin, E-mail: zhangtj@hubu.edu.cn [Ministry of Education Key Laboratory for the Green Preparation and Application of Functional Materials, Hubei University, Wuhan 430062 (China); Hubei Collaborative Innovation Center for Advanced Organic Chemical Materials, Hubei University, Wuhan 430062 (China); Liang, Kun; Qi, Yajun; Wang, Duofa; Wang, Jinzhao; Jiang, Juan [Hubei Collaborative Innovation Center for Advanced Organic Chemical Materials, Hubei University, Wuhan 430062 (China)
2014-06-02
Ferroelectric tunnel junctions (FTJs) with multi-quantum well structures are proposed and the tunneling electroresistance (TER) effect is investigated theoretically. Compared with conventional FTJs with monolayer ferroelectric barriers, FTJs with single-well structures provide TER ratio improvements of one order of magnitude, while FTJs with optimized multi-well structures can enhance this improvement by another order of magnitude. It is believed that the increased resonant tunneling strength combined with appropriate asymmetry in these FTJs contributes to the improvement. These studies may help to fabricate FTJs with large TER ratio experimentally and put them into practice.
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
Monte Carlo analysis of critical phenomenon of the Ising model on memory stabilizer structures
International Nuclear Information System (INIS)
Viteri, C. Ricardo; Tomita, Yu; Brown, Kenneth R.
2009-01-01
We calculate the critical temperature of the Ising model on a set of graphs representing a concatenated three-bit error-correction code. The graphs are derived from the stabilizer formalism used in quantum error correction. The stabilizer for a subspace is defined as the group of Pauli operators whose eigenvalues are +1 on the subspace. The group can be generated by a subset of operators in the stabilizer, and the choice of generators determines the structure of the graph. The Wolff algorithm, together with the histogram method and finite-size scaling, is used to calculate both the critical temperature and the critical exponents of each structure. The simulations show that the choice of stabilizer generators, both the number and the geometry, has a large effect on the critical temperature.
Medical images of patients in voxel structures in high resolution for Monte Carlo simulation
International Nuclear Information System (INIS)
Boia, Leonardo S.; Menezes, Artur F.; Silva, Ademir X.
2011-01-01
This work aims to present a computational process of conversion of tomographic and MRI medical images from patients in voxel structures to an input file, which will be manipulated in Monte Carlo Simulation code for tumor's radiotherapic treatments. The problem's scenario inherent to the patient is simulated by such process, using the volume element (voxel) as a unit of computational tracing. The head's voxel structure geometry has voxels with volumetric dimensions around 1 mm 3 and a population of millions, which helps - in that way, for a realistic simulation and a decrease in image's digital process techniques for adjustments and equalizations. With such additional data from the code, a more critical analysis can be developed in order to determine the volume of the tumor, and the protection, beside the patients' medical images were borrowed by Clinicas Oncologicas Integradas (COI/RJ), joined to the previous performed planning. In order to execute this computational process, SAPDI computational system is used in a digital image process for optimization of data, conversion program Scan2MCNP, which manipulates, processes, and converts the medical images into voxel structures to input files and the graphic visualizer Moritz for the verification of image's geometry placing. (author)
Medical images of patients in voxel structures in high resolution for Monte Carlo simulation
Energy Technology Data Exchange (ETDEWEB)
Boia, Leonardo S.; Menezes, Artur F.; Silva, Ademir X., E-mail: lboia@con.ufrj.b, E-mail: ademir@con.ufrj.b [Universidade Federal do Rio de Janeiro (PEN/COPPE/UFRJ), RJ (Brazil). Coordenacao dos Programas de Pos-Graduacao de Engenharia. Programa de Engenharia Nuclear; Salmon Junior, Helio A. [Clinicas Oncologicas Integradas (COI), Rio de Janeiro, RJ (Brazil)
2011-07-01
This work aims to present a computational process of conversion of tomographic and MRI medical images from patients in voxel structures to an input file, which will be manipulated in Monte Carlo Simulation code for tumor's radiotherapic treatments. The problem's scenario inherent to the patient is simulated by such process, using the volume element (voxel) as a unit of computational tracing. The head's voxel structure geometry has voxels with volumetric dimensions around 1 mm{sup 3} and a population of millions, which helps - in that way, for a realistic simulation and a decrease in image's digital process techniques for adjustments and equalizations. With such additional data from the code, a more critical analysis can be developed in order to determine the volume of the tumor, and the protection, beside the patients' medical images were borrowed by Clinicas Oncologicas Integradas (COI/RJ), joined to the previous performed planning. In order to execute this computational process, SAPDI computational system is used in a digital image process for optimization of data, conversion program Scan2MCNP, which manipulates, processes, and converts the medical images into voxel structures to input files and the graphic visualizer Moritz for the verification of image's geometry placing. (author)
Size effect on magnetic properties of a nano-graphene bilayer structure: A Monte Carlo study
Energy Technology Data Exchange (ETDEWEB)
Masrour, R. [Laboratory of Materials, Process, Environment and Quality, Cady Ayyad University, National School of Applied Sciences, Safi (Morocco); Laboratoire de Magnetisme et Physique des Hautes Energies L.M.P.H.E.URAC 12, Universite Mohammed V-Agdal, Faculte des Sciences, B.P. 1014 Rabat (Morocco); Bahmad, L., E-mail: bahmad@fsr.ac.ma [Laboratoire de Magnetisme et Physique des Hautes Energies L.M.P.H.E.URAC 12, Universite Mohammed V-Agdal, Faculte des Sciences, B.P. 1014 Rabat (Morocco); Benyoussef, A. [Laboratoire de Magnetisme et Physique des Hautes Energies L.M.P.H.E.URAC 12, Universite Mohammed V-Agdal, Faculte des Sciences, B.P. 1014 Rabat (Morocco)
2012-11-15
In this paper we use the Monte Carlo simulations to investigate the magnetic properties of an Ising ferromagnetic-antiferromagnetic model. The system is based on a nano-graphene structure-like bilayer with two bloc sizes: N=24 and 42 spins. For each size N, the upper layer A is formed with spin -3/2, whereas the lower layer B is composed of spin -5/2. We only consider the first nearest-neighbor interactions between the sites i and j. The magnetic properties are studied, in the absence as well as in the presence of a crystal magnetic field, and an external magnetic field. The increasing temperature and crystal field as well as the inter-layer coupling constant, are also studied for this system sizes N=24 and 42 spins. The zero-field-cooled and the field cooled magnetization behaviors are investigated for different values of external magnetic field and a fixed value of exchange interaction between the two blocs. The magnetizations as well as the magnetic susceptibilities versus the temperature are used in order to obtain blocking temperature. The saturation magnetization and coercive field are also obtained for the two sizes of the studied system. It is found that the blocking temperature decreases on increasing the crystal magnetic field and/or the external magnetic field, for a fixed system size. On the other hand, it is found that the blocking temperature increases on increasing the system size from N=24 to 42 spins, for fixed values of external and the crystal magnetic fields. - Highlights: Black-Right-Pointing-Pointer Magnetic properties of an Ising ferromagnetic-antiferromagnetic bilayer is studied. Black-Right-Pointing-Pointer Monte Carlo simulations are used. Black-Right-Pointing-Pointer Zero-field-cooled (ZFC) and field cooled (FC) magnetization behaviors for nano-graphene are obtained.
Fine structure and analytical quantum-defect wave functions
International Nuclear Information System (INIS)
Kostelecky, V.A.; Nieto, M.M.; Truax, D.R.
1988-01-01
We investigate the domain of validity of previously proposed analytical wave functions for atomic quantum-defect theory. This is done by considering the fine-structure splitting of alkali-metal and singly ionized alkaline-earth atoms. The Lande formula is found to be naturally incorporated. A supersymmetric-type integer is necessary for finite results. Calculated splittings correctly reproduce the principal features of experimental values for alkali-like atoms
Quantum field theory approaches to meson structure
International Nuclear Information System (INIS)
Branz, Tanja
2011-01-01
Meson spectroscopy became one of the most interesting topics in particle physics in the last ten years. In particular, the discovery of new unexpected states in the charmonium spectrum which cannot be simply explained by the constituent quark model attracted the interest of many theoretical efforts. In the present thesis we discuss different meson structures ranging from light and heavy quark-antiquark states to bound states of hadrons-hadronic molecules. Here we consider the light scalar mesons f 0 (980) and a 0 (980) and the charmonium-like Y(3940), Y(4140) and Z ± (4430) states. In the discussion of the meson properties like mass spectrum, total and partial decay widths and production rates we introduce three different theoretical methods for the treatment and description of hadronic structure. For the study of bound states of mesons we apply a coupled channel approach which allows for the dynamical generation of meson-meson resonances. The decay properties of meson molecules are further on studied within a second model based on effective Lagrangians describing the interaction of the bound state and its constituents. Besides hadronic molecules the effective Lagrangian approach is also used to study the radiative and strong decay properties of ordinary quark-antiquark (q anti q) states. The AdS/QCD model forms the completion of the three theoretical methods introduced in the present thesis. This holographic model provides a completely different ansatz and is based on extra dimensions and string theory. Within this framework we calculate the mass spectrum of light and heavy mesons and their decay constants.
Experimental quantum control landscapes: Inherent monotonicity and artificial structure
International Nuclear Information System (INIS)
Roslund, Jonathan; Rabitz, Herschel
2009-01-01
Unconstrained searches over quantum control landscapes are theoretically predicted to generally exhibit trap-free monotonic behavior. This paper makes an explicit experimental demonstration of this intrinsic monotonicity for two controlled quantum systems: frequency unfiltered and filtered second-harmonic generation (SHG). For unfiltered SHG, the landscape is randomly sampled and interpolation of the data is found to be devoid of landscape traps up to the level of data noise. In the case of narrow-band-filtered SHG, trajectories are taken on the landscape to reveal a lack of traps. Although the filtered SHG landscape is trap free, it exhibits a rich local structure. A perturbation analysis around the top of these landscapes provides a basis to understand their topology. Despite the inherent trap-free nature of the landscapes, practical constraints placed on the controls can lead to the appearance of artificial structure arising from the resultant forced sampling of the landscape. This circumstance and the likely lack of knowledge about the detailed local landscape structure in most quantum control applications suggests that the a priori identification of globally successful (un)constrained curvilinear control variables may be a challenging task.
Duality, phase structures, and dilemmas in symmetric quantum games
International Nuclear Information System (INIS)
Ichikawa, Tsubasa; Tsutsui, Izumi
2007-01-01
Symmetric quantum games for 2-player, 2-qubit strategies are analyzed in detail by using a scheme in which all pure states in the 2-qubit Hilbert space are utilized for strategies. We consider two different types of symmetric games exemplified by the familiar games, the Battle of the Sexes (BoS) and the Prisoners' Dilemma (PD). These two types of symmetric games are shown to be related by a duality map, which ensures that they share common phase structures with respect to the equilibria of the strategies. We find eight distinct phase structures possible for the symmetric games, which are determined by the classical payoff matrices from which the quantum games are defined. We also discuss the possibility of resolving the dilemmas in the classical BoS, PD, and the Stag Hunt (SH) game based on the phase structures obtained in the quantum games. It is observed that quantization cannot resolve the dilemma fully for the BoS, while it generically can for the PD and SH if appropriate correlations for the strategies of the players are provided
Emergent/quantum gravity: macro/micro structures of spacetime
International Nuclear Information System (INIS)
Hu, B L
2009-01-01
Emergent gravity views spacetime as an entity emergent from a more complete theory of interacting fundamental constituents valid at much finer resolution or higher energies, usually assumed to be above the Planck energy. In this view general relativity is an effective theory valid only at long wavelengths and low energies. We describe the tasks of emergent gravity from any ('top-down') candidate theory for the microscopic structure of spacetime (quantum gravity), namely, identifying the conditions and processes or mechanisms whereby the familiar macroscopic spacetime described by general relativity and matter content described by quantum field theory both emerge with high probability and reasonable robustness. We point out that this task may not be so easy as commonly conjured (as implied in the 'theory of everything') because there are emergent phenomena which cannot simply be deduced from a given micro-theory. Going in the opposite direction ('bottom-up') is the task of quantum gravity, i.e., finding a theory for the microscopic structure of spacetime, which, in this new view, cannot come from quantizing the metric or connection forms because they are the collective variables which are meaningful only for the macroscopic theory (valid below the Planck energy). This task looks very difficult or almost impossible because it entails reconstructing lost information. We point out that the situation may not be so hopeless if we ask the right questions and have the proper tools for what we want to look for. We suggest pathways to move 'up' (in energy) from the given macroscopic conditions of classical gravity and quantum field theory to the domain closer to the micro-macro interface where spacetime emerged and places to look for clues or tell-tale signs at low energy where one could infer indirectly some salient features of the micro-structure of spacetime.
Pandey, R. B.; Jacobs, D. J.; Farmer, B. L.
2017-05-01
The effect of preferential binding of solute molecules within an aqueous solution on the structure and dynamics of the histone H3.1 protein is examined by a coarse-grained Monte Carlo simulation. The knowledge-based residue-residue and hydropathy-index-based residue-solvent interactions are used as input to analyze a number of local and global physical quantities as a function of the residue-solvent interaction strength (f). Results from simulations that treat the aqueous solution as a homogeneous effective solvent medium are compared to when positional fluctuations of the solute molecules are explicitly considered. While the radius of gyration (Rg) of the protein exhibits a non-monotonic dependence on solvent interaction over a wide range of f within an effective medium, an abrupt collapse in Rg occurs in a narrow range of f when solute molecules rapidly bind to a preferential set of sites on the protein. The structure factor S(q) of the protein with wave vector (q) becomes oscillatory in the collapsed state, which reflects segmental correlations caused by spatial fluctuations in solute-protein binding. Spatial fluctuations in solute binding also modify the effective dimension (D) of the protein in fibrous (D ˜ 1.3), random-coil (D ˜ 1.75), and globular (D ˜ 3) conformational ensembles as the interaction strength increases, which differ from an effective medium with respect to the magnitude of D and the length scale.
International Nuclear Information System (INIS)
Słyk, Edyta; Rżysko, Wojciech; Bryk, Paweł
2015-01-01
We use grand canonical Monte Carlo simulation paired with multiple histogram reweighting, hyperparallel tempering and finite size scaling to investigate the structure and phase behaviour of monolayers of diblock copolymers. The chain molecules are arranged on the square lattice and we consider both fully flexible and rod-coil polymer models. In contrast to the majority of previous studies we assume that the interactions between the segments belonging to one of the two subunits are weaker than the remaining segment–segment interactions. We find that when the diblock copolymer is fully flexible, this choice of the interactions leads to a suppression of the ordered phase, and the phase behaviour is analogous to that of the fully flexible homopolymer model. However, when one of the subunits is rigid, we observe the formation of a novel hairpin chessboard ordered structure with fully stretched chains bent in the middle. The topology of the phase diagram depends on the chain length. For shorter chains the global phase diagram features a critical point and a triple point. For longer chains the gas—disordered liquid phase transition is suppressed and only the order–disorder transition remains stable. The resulting phase diagram is of the swan neck type. (paper)
International Nuclear Information System (INIS)
Sęk, Grzegorz; Andrzejewski, Janusz; Ryczko, Krzysztof; Poloczek, Przemysław; Misiewicz, Jan; Semenova, Elizaveta S; Lemaitre, Aristide; Patriarche, Gilles; Ramdane, Aberrahim
2009-01-01
We report on the electronic properties of GaAs-substrate-based structures designed as a tunnel-injection system composed of self-assembled InAs quantum dots and an In 0.3 Ga 0.7 As quantum well separated by a GaAs barrier. We have performed photoluminescence and photoreflectance measurements which have allowed the determination of the optical transitions in the QW–QD tunnel structure and its respective references with just quantum dots or a quantum well. The effective mass calculations of the band structure dependence on the tunnelling barrier thickness have shown that in spite of an expected significant tunnelling between both parts of the system, its strong asymmetry and the strain distribution cause that the quantum-mechanical-coupling-induced energy shift of the optical transitions is almost negligible for the lowest energy states and weakly sensitive to the width of the barrier, which finds confirmation in the existing experimental data
Colloidal quantum dot solar cells exploiting hierarchical structuring
Labelle, André J.
2015-02-11
Extremely thin-absorber solar cells offer low materials utilization and simplified manufacture but require improved means to enhance photon absorption in the active layer. Here, we report enhanced-absorption colloidal quantum dot (CQD) solar cells that feature transfer-stamped solution-processed pyramid-shaped electrodes employed in a hierarchically structured device. The pyramids increase, by up to a factor of 2, the external quantum efficiency of the device at absorption-limited wavelengths near the absorber band edge. We show that absorption enhancement can be optimized with increased pyramid angle with an appreciable net improvement in power conversion efficiency, that is, with the gain in current associated with improved absorption and extraction overcoming the smaller fractional decrease in open-circuit voltage associated with increased junction area. We show that the hierarchical combination of micron-scale structured electrodes with nanoscale films provides for an optimized enhancement at absorption-limited wavelengths. We fabricate 54.7° pyramid-patterned electrodes, conformally apply the quantum dot films, and report pyramid CQD solar cells that exhibit a 24% improvement in overall short-circuit current density with champion devices providing a power conversion efficiency of 9.2%.
Contactless measurement of alternating current conductance in quantum Hall structures
Energy Technology Data Exchange (ETDEWEB)
Drichko, I. L.; Diakonov, A. M.; Malysh, V. A.; Smirnov, I. Yu.; Ilyinskaya, N. D.; Usikova, A. A. [A. F. Ioffe Physical-Technical Institute of the Russian Academy of Sciences, 194021 St. Petersburg (Russian Federation); Galperin, Y. M. [Department of Physics, University of Oslo, P.O. Box 1048 Blindern, 0316 Oslo (Norway); A. F. Ioffe Physical-Technical Institute of the Russian Academy of Sciences, 194021 St. Petersburg (Russian Federation); Kummer, M.; Känel, H. von [Laboratorium für Festkörperphysik ETH Zürich, CH-8093 Zürich (Switzerland)
2014-10-21
We report a procedure to determine the frequency-dependent conductance of quantum Hall structures in a broad frequency domain. The procedure is based on the combination of two known probeless methods—acoustic spectroscopy and microwave spectroscopy. By using the acoustic spectroscopy, we study the low-frequency attenuation and phase shift of a surface acoustic wave in a piezoelectric crystal in the vicinity of the electron (hole) layer. The electronic contribution is resolved using its dependence on a transverse magnetic field. At high frequencies, we study the attenuation of an electromagnetic wave in a coplanar waveguide. To quantitatively calibrate these data, we use the fact that in the quantum-Hall-effect regime the conductance at the maxima of its magnetic field dependence is determined by extended states. Therefore, it should be frequency independent in a broad frequency domain. The procedure is verified by studies of a well-characterized p-SiGe/Ge/SiGe heterostructure.
Information–theoretic implications of quantum causal structures
DEFF Research Database (Denmark)
Chaves, Rafael; Majenz, Christian; Gross, David
2015-01-01
. However, no systematic method is known for treating such problems in a way that generalizes to quantum systems. Here, we describe a general algorithm for computing information–theoretic constraints on the correlations that can arise from a given causal structure, where we allow for quantum systems as well...... as classical random variables. The general technique is applied to two relevant cases: first, we show that the principle of information causality appears naturally in our framework and go on to generalize and strengthen it. Second, we derive bounds on the correlations that can occur in a networked architecture......It is a relatively new insight of classical statistics that empirical data can contain information about causation rather than mere correlation. First algorithms have been proposed that are capable of testing whether a presumed causal relationship is compatible with an observed distribution...
A Monte Carlo modeling on charging effect for structures with arbitrary geometries
Li, C.; Mao, S. F.; Zou, Y. B.; Li, Yong Gang; Zhang, P.; Li, H. M.; Ding, Z. J.
2018-04-01
Insulating materials usually suffer charging effects when irradiated by charged particles. In this paper, we present a Monte Carlo study on the charging effect caused by electron beam irradiation for sample structures with any complex geometry. When transporting in an insulating solid, electrons encounter elastic and inelastic scattering events; the Mott cross section and a Lorentz-type dielectric function are respectively employed to describe such scatterings. In addition, the band gap and the electron–long optical phonon interaction are taken into account. The electronic excitation in inelastic scattering causes generation of electron–hole pairs; these negative and positive charges establish an inner electric field, which in turn induces the drift of charges to be trapped by impurities, defects, vacancies etc in the solid, where the distributions of trapping sites are assumed to have uniform density. Under charging conditions, the inner electric field distorts electron trajectories, and the surface electric potential dynamically alters secondary electron emission. We present, in this work, an iterative modeling method for a self-consistent calculation of electric potential; the method has advantages in treating any structure with arbitrary complex geometry, in comparison with the image charge method—which is limited to a quite simple boundary geometry. Our modeling is based on: the combination of the finite triangle mesh method for an arbitrary geometry construction; a self-consistent method for the spatial potential calculation; and a full dynamic description for the motion of deposited charges. Example calculations have been done to simulate secondary electron yield of SiO2 for a semi-infinite solid, the charging for a heterostructure of SiO2 film grown on an Au substrate, and SEM imaging of a SiO2 line structure with rough surfaces and SiO2 nanoparticles with irregular shapes. The simulations have explored interesting interlaced charge layer distribution
Monte Carlo Simulation Study of Atomic Structure of alnico Permanent Magnets
Nguyen, Manh Cuong; Wang, Cai-Zhuang; Ho, Kai-Ming
Lattice Monte Carlo simulation based on quinternary cluster expansion energy model is used to investigate nano-scale structure of alnico alloy, which is considered as a candidate material for rare-earth free high performance permanent magnets, especially for high or elevated temperature applications such as electric motor for vehicles. We observe phase decomposition of the master alnico alloy into FeCo-rich magnetic (α1) and NiAl-rich matrix (α2) phases. Concentrations of Fe and Co in α1 phase and Ni and Al in α2 phase are higher for lower annealing temperature. Ti is residing mostly in the α2 phase. The phase boundary between α1 and α2 phases are quite sharp with only few atomic layers. The α1 phase is in B2 ordering with Fe and Al occupying the α-site and Ni and Co occupying the β-site. The α2 phase is in L21 ordering with Al occupying the 4a-site. The phase composition profile again annealing temperature suggests that lower annealing temperature would improve the magnetism of α2 and diminish the magnetism of α2 phase, hence improve shape anisotropy of α1 phase rods and that of alnico.
Thyroid cell irradiation by radioiodines: a new Monte Carlo electron track-structure code
International Nuclear Information System (INIS)
Champion, Christophe; Elbast, Mouhamad; Colas-Linhart, Nicole; Ting-Di Wu
2007-01-01
The most significant impact of the Chernobyl accident is the increased incidence of thyroid cancer among children who were exposed to short-lived radioiodines and 131-iodine. In order to accurately estimate the radiation dose provided by these radioiodines, it is necessary to know where iodine is incorporated. To do that, the distribution at the cellular level of newly organified iodine in the immature rat thyroid was performed using secondary ion mass microscopy (NanoSIMS 50 ). Actual dosimetric models take only into account the averaged energy and range of beta particles of the radio-elements and may, therefore, imperfectly describe the real distribution of dose deposit at the microscopic level around the point sources. Our approach is radically different since based on a track-structure Monte Carlo code allowing following-up of electrons down to low energies (∼= 10 eV) what permits a nanometric description of the irradiation physics. The numerical simulations were then performed by modelling the complete disintegrations of the short-lived iodine isotopes as well as of 131 I in new born rat thyroids in order to take into account accurate histological and biological data for the thyroid gland. (author)
A Monte Carlo reflectance model for soil surfaces with three-dimensional structure
Cooper, K. D.; Smith, J. A.
1985-01-01
A Monte Carlo soil reflectance model has been developed to study the effect of macroscopic surface irregularities larger than the wavelength of incident flux. The model treats incoherent multiple scattering from Lambertian facets distributed on a periodic surface. Resulting bidirectional reflectance distribution functions are non-Lambertian and compare well with experimental trends reported in the literature. Examples showing the coupling of the Monte Carlo soil model to an adding bidirectional canopy of reflectance model are also given.
Hou, Aiqiang; Zhou, Xiaojun; Wang, Ting; Wang, Fan
2018-05-15
Achieving both bond dissociation energies (BDEs) and their trends for the R-X bonds with R = Me, Et, i-Pr, and t-Bu reliably is nontrivial. Density functional theory (DFT) methods with traditional exchange-correlation functionals usually have large error on both the BDEs and their trends. The M06-2X functional gives rise to reliable BDEs, but the relative BDEs are determined not as accurately. More demanding approaches such as some double-hybrid functionals, for example, G4 and CCSD(T), are generally required to achieve the BDEs and their trends reliably. The fixed-node diffusion quantum Monte Carlo method (FN-DMC) is employed to calculated BDEs of these R-X bonds with X = H, CH 3 , OCH 3 , OH, and F in this work. The single Slater-Jastrow wave function is adopted as trial wave function, and pseudopotentials (PPs) developed for quantum Monte Carlo calculations are chosen. Error of these PPs is modest in wave function methods, while it is more pronounced in DFT calculations. Our results show that accuracy of BDEs with FN-DMC is similar to that of M06-2X and G4, and trends in BDEs are calculated more reliably than M06-2X. Both BDEs and trends in BDEs of these bonds are reproduced reasonably with FN-DMC. FN-DMC using PPs can thus be applied to BDEs and their trends of similar chemical bonds in larger molecules reliably and provide valuable information on properties of these molecules.
Quantum field theory on toroidal topology: Algebraic structure and applications
Energy Technology Data Exchange (ETDEWEB)
Khanna, F.C., E-mail: khannaf@uvic.ca [Department of Physics and Astronomy, University of Victoria, Victoria, BC V8P 5C2 (Canada); TRIUMF, Vancouver, BC, V6T 2A3 (Canada); Malbouisson, A.P.C., E-mail: adolfo@cbpf.br [Centro Brasileiro de Pesquisas Físicas/MCT, 22290-180, Rio de Janeiro, RJ (Brazil); Malbouisson, J.M.C., E-mail: jmalboui@ufba.br [Instituto de Física, Universidade Federal da Bahia, 40210-340, Salvador, BA (Brazil); Santana, A.E., E-mail: asantana@unb.br [International Center for Condensed Matter Physics, Instituto de Física, Universidade de Brasília, 70910-900, Brasília, DF (Brazil)
2014-06-01
The development of quantum theory on a torus has a long history, and can be traced back to the 1920s, with the attempts by Nordström, Kaluza and Klein to define a fourth spatial dimension with a finite size, being curved in the form of a torus, such that Einstein and Maxwell equations would be unified. Many developments were carried out considering cosmological problems in association with particle physics, leading to methods that are useful for areas of physics, in which size effects play an important role. This interest in finite size effect systems has been increasing rapidly over the last decades, due principally to experimental improvements. In this review, the foundations of compactified quantum field theory on a torus are presented in a unified way, in order to consider applications in particle and condensed matter physics. The theory on a torus Γ{sub D}{sup d}=(S{sup 1}){sup d}×R{sup D−d} is developed from a Lie-group representation and c{sup ∗}-algebra formalisms. As a first application, the quantum field theory at finite temperature, in its real- and imaginary-time versions, is addressed by focusing on its topological structure, the torus Γ{sub 4}{sup 1}. The toroidal quantum-field theory provides the basis for a consistent approach of spontaneous symmetry breaking driven by both temperature and spatial boundaries. Then the superconductivity in films, wires and grains are analyzed, leading to some results that are comparable with experiments. The Casimir effect is studied taking the electromagnetic and Dirac fields on a torus. In this case, the method of analysis is based on a generalized Bogoliubov transformation, that separates the Green function into two parts: one is associated with the empty space–time, while the other describes the impact of compactification. This provides a natural procedure for calculating the renormalized energy–momentum tensor. Self interacting four-fermion systems, described by the Gross–Neveu and Nambu
Quantum field theory on toroidal topology: Algebraic structure and applications
International Nuclear Information System (INIS)
Khanna, F.C.; Malbouisson, A.P.C.; Malbouisson, J.M.C.; Santana, A.E.
2014-01-01
The development of quantum theory on a torus has a long history, and can be traced back to the 1920s, with the attempts by Nordström, Kaluza and Klein to define a fourth spatial dimension with a finite size, being curved in the form of a torus, such that Einstein and Maxwell equations would be unified. Many developments were carried out considering cosmological problems in association with particle physics, leading to methods that are useful for areas of physics, in which size effects play an important role. This interest in finite size effect systems has been increasing rapidly over the last decades, due principally to experimental improvements. In this review, the foundations of compactified quantum field theory on a torus are presented in a unified way, in order to consider applications in particle and condensed matter physics. The theory on a torus Γ D d =(S 1 ) d ×R D−d is developed from a Lie-group representation and c ∗ -algebra formalisms. As a first application, the quantum field theory at finite temperature, in its real- and imaginary-time versions, is addressed by focusing on its topological structure, the torus Γ 4 1 . The toroidal quantum-field theory provides the basis for a consistent approach of spontaneous symmetry breaking driven by both temperature and spatial boundaries. Then the superconductivity in films, wires and grains are analyzed, leading to some results that are comparable with experiments. The Casimir effect is studied taking the electromagnetic and Dirac fields on a torus. In this case, the method of analysis is based on a generalized Bogoliubov transformation, that separates the Green function into two parts: one is associated with the empty space–time, while the other describes the impact of compactification. This provides a natural procedure for calculating the renormalized energy–momentum tensor. Self interacting four-fermion systems, described by the Gross–Neveu and Nambu–Jona-Lasinio models, are considered. Then
Ordered Dissipative Structures in Exciton Systems in Semiconductor Quantum Wells
Directory of Open Access Journals (Sweden)
Andrey A. Chernyuk
2006-02-01
Full Text Available A phenomenological theory of exciton condensation in conditions of inhomogeneous excitation is proposed. The theory is applied to the study of the development of an exciton luminescence ring and the ring fragmentation at macroscopical distances from the central excitation spot in coupled quantum wells. The transition between the fragmented and the continuous ring is considered. With assumption of a defect in the structure, a possibility of a localized island of the condensed phase in a fixed position is shown. Exciton density distribution is also analyzed in the case of two spatially separated spots of the laser excitation.
On the algebraic structure of differential calculus on quantum groups
International Nuclear Information System (INIS)
Rad'ko, O.V.; Vladimirov, A.A.
1997-01-01
Intrinsic Hopf algebra structure of the Woronowicz differential complex is shown to generate quite naturally a bicovariant algebra of four basic objects within a differential calculus on quantum groups - coordinate functions, differential forms, Lie derivatives, and inner derivatives - as the cross-product algebra of two mutually dual graded Hopf algebras. This construction, properly taking into account Hopf-algebraic properties of Woronowicz's bicovariant calculus, provides a direct proof of the Cartan identity and of many other useful relations. A detailed comparison with other approaches is also given
Structure of the vertex function in finite quantum electrodynamics
International Nuclear Information System (INIS)
Mannheim, P.D.
1975-01-01
We study the structure of the renormalized electromagnetic current vertes, GAMMA-tilde/sub μ/(p,p+q,q), in finite quantum electrodynamics. Using conformal invariance we find that GAMMA-tilde/sub μ/(p,p,0) takes the simple form of Z 1 γ/sub μ/ when the external fermions are far off the mass shell. We interpret this result as an old theorem on the structure of the vertex function due to Gell--Mann and Zachariasen. We give the general structure of the vertex for arbitrary momentum transfer parametrically, and discuss how the Bethe--Salpeter equation and the Federbush--Johnson theorem are satisfied. We contrast the meaning of pointlike in a finite field theory with the meaning understood in the parton model. We discuss to what extent the condition Z 1 = 0, which may hold in conformal theories other than finite quantum electrodynamics, may be interpreted as a bootstrap condition. We show that the vanishing of Z 1 prevents their being bound states in the Migdal--Polyakov bootstrap
Artificially Structured Semiconductors to Model Novel Quantum Phenomena
Energy Technology Data Exchange (ETDEWEB)
Pinczuk, Aron [Columbia Univ., New York, NY (United States). Dept. of Applied Physics and Applied Mathematics; Wind, Shalom J. [Columbia Univ., New York, NY (United States). Dept. of Applied Physics and Applied Mathematics
2018-01-13
Award Period: September 1st, 2013 through February 15th, 2017 Submitted to the USDOE Office of Basic Energy Sciences By Aron Pinczuk and Shalom J. Wind Department of Applied Physics and Applied Mathematics Columbia University New York, NY 10027 January 2017 Award # DE-SC0010695 ABSTRACT Research in this project seeks to design, create and study a class of tunable artificial quantum structures in order to extend the range and scope of new and exciting physical phenomena and to explore the potential for new applications. Advanced nanofabrication was used to create an external potential landscape that acts as a lattice of confinement sites for electrons (and/or holes) in a two-dimensional electron gas in a high perfection semiconductor in such a manner that quantum interactions between different sites dictate the significant physics. Our current focus is on ‘artificial graphene’ (AG) in which a set of quantum dots (or sites) are patterned in a honeycomb lattice. The combination of leading edge nanofabrication with ultra-pure semiconductor materials in this project extends the frontier for small period, low-disorder AG systems, enabling the exploration of graphene physics in a semiconductor platform. TECHNICAL DESCRIPTION Contemporary condensed matter science has entered an era of discovery of new low-dimensional materials, such as graphene and other atomically thin materials, that exhibit exciting new physical phenomena that were previously inaccessible. Concurrent with the discovery and development of these new materials are impressive advancements in nanofabrication, which offer an ever-expanding toolbox for creating a myriad of high quality patterns at nanoscale dimensions. This project started about four years ago. Among its major achievements are the realizations of very small period artificial lattices with honeycomb topology in GaAs quantum wells. In our most recent work the periods of the ‘artificial graphene’ (AG) lattices extend down to 40 nm. These
Energy Technology Data Exchange (ETDEWEB)
Terashima, Kenichi; Suzuki, Kenji; Yamaguchi, Katsuhiko, E-mail: yama@sss.fukushima-u.ac.jp
2016-04-01
Monte Carlo simulations were performed for temperature dependences of closure domain parameter for a magnetic micro-torus ring cluster under magnetic field on limited temperature regions. Simulation results show that magnetic field on tiny limited temperature region can reverse magnetic closure domain structures when the magnetic field is applied at a threshold temperature corresponding to intensity of applied magnetic field. This is one of thermally assisted switching phenomena through a self-organization process. The results show the way to find non-wasteful pairs between intensity of magnetic field and temperature region for reversing closure domain structure by temperature dependence of the fluctuation of closure domain parameter. Monte Carlo method for this simulation is very valuable to optimize the design of thermally assisted switching devices.
Dynamic structure factor for liquid He4 and quantum lattice model
International Nuclear Information System (INIS)
Lee, M.H.
1975-01-01
It has been realized for some time now that the quantum lattice model (or the anisotropic Heisenberg antiferromagnetic model) is a useful model for studying the properties of quantum liquids especially near the lambda transition. The static critical values calculated from the quantum lattice model are in good agreement with the observed values. Furthermore, it was shown recently that there are collective modes in the quantum lattice model which are equivalent to the plasmons. Hence, it would seem to be interesting to study the dynamic structure factor for the quantum lattice model and to make a comparison with experiment. Work on the dynamic structure factor is reported here. (Auth.)
The ontology of quantum field theory: Structural realism vindicated?
Glick, David
2016-10-01
In this paper I elicit a prediction from structural realism and compare it, not to a historical case, but to a contemporary scientific theory. If structural realism is correct, then we should expect physics to develop theories that fail to provide an ontology of the sort sought by traditional realists. If structure alone is responsible for instrumental success, we should expect surplus ontology to be eliminated. Quantum field theory (QFT) provides the framework for some of the best confirmed theories in science, but debates over its ontology are vexed. Rather than taking a stand on these matters, the structural realist can embrace QFT as an example of just the kind of theory SR should lead us to expect. Yet, it is not clear that QFT meets the structuralist's positive expectation by providing a structure for the world. In particular, the problem of unitarily inequivalent representations threatens to undermine the possibility of QFT providing a unique structure for the world. In response to this problem, I suggest that the structuralist should endorse pluralism about structure. Copyright © 2016 Elsevier Ltd. All rights reserved.
Attarian Shandiz, Mohammad; Guinel, Maxime J-F; Ahmadi, Majid; Gauvin, Raynald
2016-02-01
A new approach is presented to introduce the fine structure of core-loss excitations into the electron energy-loss spectra of ionization edges by Monte Carlo simulations based on an optical oscillator model. The optical oscillator strength is refined using the calculated electron energy-loss near-edge structure by density functional theory calculations. This approach can predict the effects of multiple scattering and thickness on the fine structure of ionization edges. In addition, effects of the fitting range for background removal and the integration range under the ionization edge on signal-to-noise ratio are investigated.
Quantum Monte Carlo calculation of the Fermi-liquid parameters in the two-dimensional electron gas
International Nuclear Information System (INIS)
Kwon, Y.; Ceperley, D.M.; Martin, R.M.
1994-01-01
Excitations of the two-dimensional electron gas, including many-body effects, are calculated with a variational Monte Carlo method. Correlated sampling is introduced to calculate small energy differences between different excitations. The usual pair-product (Slater-Jastrow) trial wave function is found to lack certain correlations entirely so that backflow correlation is crucial. From the excitation energies calculated here, we determine Fermi-liquid parameters and related physical quantities such as the effective mass and the Lande g factor of the system. Our results for the effective mass are compared with previous analytic calculations
Gap Structure and Gapless Structure in Fractional Quantum Hall Effect
Directory of Open Access Journals (Sweden)
Shosuke Sasaki
2012-01-01
Full Text Available Higher-order composite fermion states are correlated with many quasiparticles. The energy calculations are very complicated. We develop the theory of Tao and Thouless to explain them. The total Hamiltonian is (+, where includes Landau energies and classical Coulomb energies. We find the most uniform electron configuration in Landau states which has the minimum energy of . At =(2−1/(2, all the nearest electron pairs are forbidden to transfer to any empty states because of momentum conservation. Therefore, perturbation energies of the nearest electron pairs are zero in all order of perturbation. At =/(2−1, /(2+1, all the nearest electron (or hole pairs can transfer to all hole (or electron states. At =4/11, 4/13, 5/13, 5/17, 6/17, only the specific nearest hole pairs can transfer to all electron states. For example, the nearest-hole-pair energy at =4/11 is lower than the limiting energies from both sides (the left side =(4+1/(11+3 and the right side =(4−1/(11−3 for infinitely large . Thus, the nearest-hole-pair energy at specific is different from the limiting values from both sides. The property yields energy gap for the specific . Also gapless structure appears at other filling factors (e.g., at =1/2.
Structure of Cu64.5Zr35.5 metallic glass by reverse Monte Carlo simulations
International Nuclear Information System (INIS)
Fang, X. W.; Huang, Li; Wang, C. Z.; Ho, K. M.; Ding, Z. J.
2014-01-01
Reverse Monte Carlo simulations (RMC) have been widely used to generate three dimensional (3D) atomistic models for glass systems. To examine the reliability of the method for metallic glass, we use RMC to predict the atomic configurations of a “known” structure from molecular dynamics (MD) simulations, and then compare the structure obtained from the RMC with the target structure from MD. We show that when the structure factors and partial pair correlation functions from the MD simulations are used as inputs for RMC simulations, the 3D atomistic structure of the glass obtained from the RMC gives the short- and medium-range order in good agreement with those from the target structure by the MD simulation. These results suggest that 3D atomistic structure model of the metallic glass alloys can be reasonably well reproduced by RMC method with a proper choice of input constraints
Thyroid cell irradiation by radioiodines: a new Monte Carlo electron track-structure code
Directory of Open Access Journals (Sweden)
Christophe Champion
2007-09-01
Full Text Available The most significant impact of the Chernobyl accident is the increased incidence of thyroid cancer among children who were exposed to short-lived radioiodines and 131-iodine. In order to accurately estimate the radiation dose provided by these radioiodines, it is necessary to know where iodine is incorporated. To do that, the distribution at the cellular level of newly organified iodine in the immature rat thyroid was performed using secondary ion mass microscopy (NanoSIMS50. Actual dosimetric models take only into account the averaged energy and range of beta particles of the radio-elements and may, therefore, imperfectly describe the real distribution of dose deposit at the microscopic level around the point sources. Our approach is radically different since based on a track-structure Monte Carlo code allowing following-up of electrons down to low energies (~ 10eV what permits a nanometric description of the irradiation physics. The numerical simulations were then performed by modelling the complete disintegrations of the short-lived iodine isotopes as well as of 131I in new born rat thyroids in order to take into account accurate histological and biological data for the thyroid gland.O impacto mais significante do acidente de Chernobyl é o crescimento da incidência de câncer de tireóide em crianças que foram expostas a radioiodos de vida curta e ao Iodo-131. Na estimativa precisa da dose de radiação fornecida por esses radioiodos, é necessário conhecer onde o iodo está incorporado. Para obtermos esse resultado, a distribuição em nível celular de iodo recentemente organificado na tireóde de ratos imaturos foi realizada usando microscopia de massa iônica secundária (NanoSIMS50. Modelos dosimétricos atuais consideram apenas a energia média das partículas beta dos radioelementos e pode, imperfeitamente descrever a distribuição real de dose ao nível microscópico em torno dos pontos pesquisados. Nossa abordagem
Band structure engineering for ultracold quantum gases in optical lattices
International Nuclear Information System (INIS)
Weinberg, Malte
2014-01-01
The energy band structure fundamentally influences the physical properties of a periodic system. It may give rise to highly exotic phenomena in yet uncharted physical regimes. Ultracold quantum gases in optical lattices provide an ideal playground for the investigation of a large variety of such intriguing effects. Experiments presented here address several issues that require the systematic manipulation of energy band structures in optical lattices with diverse geometries. These artificial crystals of light, generated by interfering laser beams, allow for an unprecedented degree of control over a wide range of parameters. A major part of this thesis employs time-periodic driving to engineer tunneling matrix elements and, thus, the dispersion relation for bosonic quantum gases in optical lattices. Resonances emerging in the excitation spectrum due to the particularly strong forcing can be attributed to multi-photon transitions that are investigated systematically. By changing the sign of the tunneling, antiferromagnetic spin-spin interactions can be emulated. In a triangular lattice this leads to geometrical frustration with a doubly degenerate ground state as the simultaneous minimization of competing interactions is inhibited. Moreover, complex-valued tunneling matrix elements can be generated with a suitable breaking of time-reversal symmetry in the driving scheme. The associated Peierls phases mimic the presence of an electromagnetic vector gauge potential acting on charged particles. First proof-of-principle experiments reveal an excellent agreement with theoretical calculations. In the weakly interacting superfluid regime, these artificial gauge fields give rise to an Ising-XY model with tunable staggered magnetic fluxes and a complex interplay between discrete and continuous symmetries. A thermal phase transition from an ordered ferromagnetic- to an unordered paramagnetic state could be observed. In the opposite hard-core boson limit of strong interactions
On the consistency of Monte Carlo track structure DNA damage simulations
Energy Technology Data Exchange (ETDEWEB)
Pater, Piotr, E-mail: piotr.pater@mail.mcgill.ca; Seuntjens, Jan; El Naqa, Issam [McGill University, Montreal, Quebec H3G 1A4 (Canada); Bernal, Mario A. [Instituto de Fisica Gleb Wataghin, Universidade Estadual de Campinas, Campinas 13083-859 (Brazil)
2014-12-15
Purpose: Monte Carlo track structures (MCTS) simulations have been recognized as useful tools for radiobiological modeling. However, the authors noticed several issues regarding the consistency of reported data. Therefore, in this work, they analyze the impact of various user defined parameters on simulated direct DNA damage yields. In addition, they draw attention to discrepancies in published literature in DNA strand break (SB) yields and selected methodologies. Methods: The MCTS code Geant4-DNA was used to compare radial dose profiles in a nanometer-scale region of interest (ROI) for photon sources of varying sizes and energies. Then, electron tracks of 0.28 keV–220 keV were superimposed on a geometric DNA model composed of 2.7 × 10{sup 6} nucleosomes, and SBs were simulated according to four definitions based on energy deposits or energy transfers in DNA strand targets compared to a threshold energy E{sub TH}. The SB frequencies and complexities in nucleosomes as a function of incident electron energies were obtained. SBs were classified into higher order clusters such as single and double strand breaks (SSBs and DSBs) based on inter-SB distances and on the number of affected strands. Results: Comparisons of different nonuniform dose distributions lacking charged particle equilibrium may lead to erroneous conclusions regarding the effect of energy on relative biological effectiveness. The energy transfer-based SB definitions give similar SB yields as the one based on energy deposit when E{sub TH} ≈ 10.79 eV, but deviate significantly for higher E{sub TH} values. Between 30 and 40 nucleosomes/Gy show at least one SB in the ROI. The number of nucleosomes that present a complex damage pattern of more than 2 SBs and the degree of complexity of the damage in these nucleosomes diminish as the incident electron energy increases. DNA damage classification into SSB and DSB is highly dependent on the definitions of these higher order structures and their
On the consistency of Monte Carlo track structure DNA damage simulations
International Nuclear Information System (INIS)
Pater, Piotr; Seuntjens, Jan; El Naqa, Issam; Bernal, Mario A.
2014-01-01
Purpose: Monte Carlo track structures (MCTS) simulations have been recognized as useful tools for radiobiological modeling. However, the authors noticed several issues regarding the consistency of reported data. Therefore, in this work, they analyze the impact of various user defined parameters on simulated direct DNA damage yields. In addition, they draw attention to discrepancies in published literature in DNA strand break (SB) yields and selected methodologies. Methods: The MCTS code Geant4-DNA was used to compare radial dose profiles in a nanometer-scale region of interest (ROI) for photon sources of varying sizes and energies. Then, electron tracks of 0.28 keV–220 keV were superimposed on a geometric DNA model composed of 2.7 × 10 6 nucleosomes, and SBs were simulated according to four definitions based on energy deposits or energy transfers in DNA strand targets compared to a threshold energy E TH . The SB frequencies and complexities in nucleosomes as a function of incident electron energies were obtained. SBs were classified into higher order clusters such as single and double strand breaks (SSBs and DSBs) based on inter-SB distances and on the number of affected strands. Results: Comparisons of different nonuniform dose distributions lacking charged particle equilibrium may lead to erroneous conclusions regarding the effect of energy on relative biological effectiveness. The energy transfer-based SB definitions give similar SB yields as the one based on energy deposit when E TH ≈ 10.79 eV, but deviate significantly for higher E TH values. Between 30 and 40 nucleosomes/Gy show at least one SB in the ROI. The number of nucleosomes that present a complex damage pattern of more than 2 SBs and the degree of complexity of the damage in these nucleosomes diminish as the incident electron energy increases. DNA damage classification into SSB and DSB is highly dependent on the definitions of these higher order structures and their implementations. The authors
Quantum-well exciton polariton emission from multi-quantum-well wire structures
Kohl, M.; Heitmann, D.; Grambow, P.; Ploog, K.
The radiative decay of quantum-well exciton (QWE) polaritons in microstructured Al0.3Ga0.7As - GaAs multi-quantum wells (MQW) has been studied by photoluminescence spectroscopy. Periodic wire structures with lateral periodicities a = 250-500 nm and lateral widths t = 100-200 nm have been fabricated by plasma etching. The thickness of the QWs was 13 nm. In the QW wire samples the free-exciton photoluminescence was strongly reduced and the QWE polariton emission was observed as a maximum peaked at a 3 meV higher energy than the free QWE transition. In samples which had only a microstructured cladding layer, the free-exciton photoluminescence was dominant in the spectrum and the QWE polariton emission was observed as a shoulder on the high-energy side of the free QWE transition. In addition, two transitions at the low energy side of the free QWE photoluminescence were present in the microstructured samples, which were related to etching induced states.
A quantum group structure in integrable conformal field theories
International Nuclear Information System (INIS)
Smit, D.J.
1990-01-01
We discuss a quantization prescription of the conformal algebras of a class of d=2 conformal field theories which are integrable. We first give a geometrical construction of certain extensions of the classical Virasoro algebra, known as classical W algebras, in which these algebras arise as the Lie algebra of the second Hamiltonian structure of a generalized Korteweg-de Vries hierarchy. This fact implies that the W algebras, obtained as a reduction with respect to the nilpotent subalgebras of the Kac-Moody algebra, describe the intergrability of a Toda field theory. Subsequently we determine the coadjoint operators of the W algebras, and relate these to classical Yang-Baxter matrices. The quantization of these algebras can be carried out using the concept of a so-called quantum group. We derive the condition under which the representations of these quantum groups admit a Hilbert space completion by exploring the relation with the braid group. Then we consider a modification of the Miura transformation which we use to define a quantum W algebra. This leads to an alternative interpretation of the coset construction for Kac-Moody algebras in terms of nonlinear integrable hierarchies. Subsequently we use the connection between the induced braid group representations and the representations of the mapping class group of Riemann surfaces to identify an action of the W algebras on the moduli space of stable curves, and we give the invariants of this action. This provides a generalization of the situation for the Virasoro algebra, where such an invariant is given by the so-called Mumford form which describes the partition function of the bosonic string. (orig.)
Self-assembled quantum dot structures in a hexagonal nanowire for quantum photonics.
Yu, Ying; Dou, Xiu-Ming; Wei, Bin; Zha, Guo-Wei; Shang, Xiang-Jun; Wang, Li; Su, Dan; Xu, Jian-Xing; Wang, Hai-Yan; Ni, Hai-Qiao; Sun, Bao-Quan; Ji, Yuan; Han, Xiao-Dong; Niu, Zhi-Chuan
2014-05-01
Two types of quantum nanostructures based on self-assembled GaAs quantumdots embedded into GaAs/AlGaAs hexagonal nanowire systems are reported, opening a new avenue to the fabrication of highly efficient single-photon sources, as well as the design of novel quantum optics experiments and robust quantum optoelectronic devices operating at higher temperature, which are required for practical quantum photonics applications. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Indium antimonide quantum well structures for electronic device applications
Edirisooriya, Madhavie
The electron effective mass is smaller in InSb than in any other III-V semiconductor. Since the electron mobility depends inversely on the effective mass, InSb-based devices are attractive for field effect transistors, magnetic field sensors, ballistic transport devices, and other applications where the performance depends on a high mobility or a long mean free path. In addition, electrons in InSb have a large g-factor and strong spin orbit coupling, which makes them well suited for certain spin transport devices. The first n-channel InSb high electron mobility transistor (HEMT) was produced in 2005 with a power-delay product superior to HEMTs with a channel made from any other III-V semiconductor. The high electron mobility in the InSb quantum-well channel increases the switching speed and lowers the required supply voltage. This dissertation focuses on several materials challenges that can further increase the appeal of InSb quantum wells for transistors and other electronic device applications. First, the electron mobility in InSb quantum wells, which is the highest for any semiconductor quantum well, can be further increased by reducing scattering by crystal defects. InSb-based heteroepitaxy is usually performed on semi-insulating GaAs (001) substrates due to the lack of a lattice matched semi-insulating substrate. The 14.6% mismatch between the lattice parameters of GaAs and InSb results in the formation of structural defects such as threading dislocations and microtwins which degrade the electrical and optical properties of InSb-based devices. Chapter 1 reviews the methods and procedures for growing InSb-based heterostructures by molecular beam epitaxy. Chapters 2 and 3 introduce techniques for minimizing the crystalline defects in InSb-based structures grown on GaAs substrates. Chapter 2 discusses a method of reducing threading dislocations by incorporating AlyIn1-ySb interlayers in an AlxIn1-xSb buffer layer and the reduction of microtwin defects by growth
International Nuclear Information System (INIS)
Tyapkin, A.A.
1976-01-01
The problem is raised on the interpretation of quarks having fractional quantum numbers as structural quasi-particles. A new composite model is proposed on the basis of the fundamental triplet representation of fermions having integral quantum numbers
Atomistic theory of excitonic fine structure in InAs/InP nanowire quantum dot molecules
Świderski, M.; Zieliński, M.
2017-03-01
Nanowire quantum dots have peculiar electronic and optical properties. In this work we use atomistic tight binding to study excitonic spectra of artificial molecules formed by a double nanowire quantum dot. We demonstrate a key role of atomistic symmetry and nanowire substrate orientation rather than cylindrical shape symmetry of a nanowire and a molecule. In particular for [001 ] nanowire orientation we observe a nonvanishing bright exciton splitting for a quasimolecule formed by two cylindrical quantum dots of different heights. This effect is due to interdot coupling that effectively reduces the overall symmetry, whereas single uncoupled [001 ] quantum dots have zero fine structure splitting. We found that the same double quantum dot system grown on [111 ] nanowire reveals no excitonic fine structure for all considered quantum dot distances and individual quantum dot heights. Further we demonstrate a pronounced, by several orders of magnitude, increase of the dark exciton optical activity in a quantum dot molecule as compared to a single quantum dot. For [111 ] systems we also show spontaneous localization of single particle states in one of nominally identical quantum dots forming a molecule, which is mediated by strain and origins from the lack of the vertical inversion symmetry in [111 ] nanostructures of overall C3 v symmetry. Finally, we study lowering of symmetry due to alloy randomness that triggers nonzero excitonic fine structure and the dark exciton optical activity in realistic nanowire quantum dot molecules of intermixed composition.
Directory of Open Access Journals (Sweden)
V.Dorvilien
2013-01-01
Full Text Available The structure of cylindrical double layers is studied using a modified Poisson Boltzmann theory and the density functional approach. In the model double layer the electrode is a cylindrical polyion that is infinitely long, impenetrable, and uniformly charged. The polyion is immersed in a sea of equi-sized rigid ions embedded in a dielectric continuum. An in-depth comparison of the theoretically predicted zeta potentials, the mean electrostatic potentials, and the electrode-ion singlet density distributions is made with the corresponding Monte Carlo simulation data. The theories are seen to be consistent in their predictions that include variations in ionic diameters, electrolyte concentrations, and electrode surface charge densities, and are also able to reproduce well some new and existing Monte Carlo results.
Structural changes in the water tetramer. A combined Monte Carlo and DFT study
Czech Academy of Sciences Publication Activity Database
Vítek, A.; Kalus, R.; Paidarová, Ivana
2010-01-01
Roč. 12, č. 41 (2010), s. 13657-13666 ISSN 1463-9076 R&D Projects: GA AV ČR IAA401870702 Institutional research plan: CEZ:AV0Z40400503 Keywords : Monte Carlo Study * DFT study * water tetramer Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.454, year: 2010
Stratigraphie et structure de Trás-os-Montes oriental (Portugal)
Ribeiro, Antonio; Almeida Rebelo, Jose
1967-01-01
Rocks in the eastern part of the province of Trás-os-Montes, N. Portugal belong to five units: 1: a complex of pre-Ordovician schists and greywackes; 2: Ordovician and Silurian sediments; 3: a low-grade metamorphic scries of Silurian age; 4: two complexes of probably Precambrian, predominantly meso-
Probing the (empirical quantum structure embedded in the periodic table with an effective Bohr model
Directory of Open Access Journals (Sweden)
Wellington Nardin Favaro
2013-01-01
Full Text Available The atomic shell structure can be observed by inspecting the experimental periodic properties of the Periodic Table. The (quantum shell structure emerges from these properties and in this way quantum mechanics can be explicitly shown considering the (semi-quantitative periodic properties. These periodic properties can be obtained with a simple effective Bohr model. An effective Bohr model with an effective quantum defect (u was considered as a probe in order to show the quantum structure embedded in the Periodic Table. u(Z shows a quasi-smoothed dependence of Z, i.e., u(Z ≈ Z2/5 - 1.
Structural aspects of Lorentz-violating quantum field theory
Cambiaso, M.; Lehnert, R.; Potting, R.
2018-01-01
In the last couple of decades the Standard Model Extension has emerged as a fruitful framework to analyze the empirical and theoretical extent of the validity of cornerstones of modern particle physics, namely, of Special Relativity and of the discrete symmetries C, P and T (or some combinations of these). The Standard Model Extension allows to contrast high-precision experimental tests with posited alterations representing minute Lorentz and/or CPT violations. To date no violation of these symmetry principles has been observed in experiments, mostly prompted by the Standard-Model Extension. From the latter, bounds on the extent of departures from Lorentz and CPT symmetries can be obtained with ever increasing accuracy. These analyses have been mostly focused on tree-level processes. In this presentation I would like to comment on structural aspects of perturbative Lorentz violating quantum field theory. I will show that some insight coming from radiative corrections demands a careful reassessment of perturbation theory. Specifically I will argue that both the standard renormalization procedure as well as the Lehmann-Symanzik-Zimmermann reduction formalism need to be adapted given that the asymptotic single-particle states can receive quantum corrections from Lorentz-violating operators that are not present in the original Lagrangian.
Structural aspects of quantum field theory and noncommutative geometry
Grensing, Gerhard
2013-01-01
This book is devoted to the subject of quantum field theory. It is divided into two volumes. The first can serve as a textbook on the main techniques and results of quantum field theory, while the second treats more recent developments, in particular the subject of quantum groups and noncommutative geometry, and their interrelation. The first volume is directed at graduate students who want to learn the basic facts about quantum field theory. It begins with a gentle introduction to classical field theory, including the standard model of particle physics, general relativity, and also supergravity. The transition to quantized fields is performed with path integral techniques, by means of which the one-loop renormalization of a self-interacting scalar quantum field, of quantum electrodynamics, and the asymptotic freedom of quantum chromodynamics is treated. In the last part of the first volume, the application of path integral methods to systems of quantum statistical mechanics is covered. The book ends with a r...
Coupled quantum dot-ring structures by droplet epitaxy
International Nuclear Information System (INIS)
Somaschini, C; Bietti, S; Koguchi, N; Sanguinetti, S
2011-01-01
The fabrication, by pure self-assembly, of GaAs/AlGaAs dot-ring quantum nanostructures is presented. The growth is performed via droplet epitaxy, which allows for the fine control, through As flux and substrate temperature, of the crystallization kinetics of nanometer scale metallic Ga reservoirs deposited on the surface. Such a procedure permits the combination of quantum dots and quantum rings into a single, multi-functional, complex quantum nanostructure.
The Evolution and Revival Structure of Localized Quantum Wave Packets
Bluhm, Robert; Kostelecky, Alan; Porter, James
1995-01-01
Localized quantum wave packets can be produced in a variety of physical systems and are the subject of much current research in atomic, molecular, chemical, and condensed-matter physics. They are particularly well suited for studying the classical limit of a quantum-mechanical system. The motion of a localized quantum wave packet initially follows the corresponding classical motion. However, in most cases the quantum wave packet spreads and undergoes a series of collapses and revivals. We pre...
Scattering and structures. Essentials and analogies in quantum physics. 2. ed.
Energy Technology Data Exchange (ETDEWEB)
Povh, Bogdan [Max-Planck-Institut fuer Kernphysik, Heidelberg (Germany); Rosina, Mitja [Ljubljana Univ. (Slovenia). Dept. of Physics
2017-07-01
Quantum physics may appear complicated, especially if one forgets the ''big picture'' and gets lost in the details. However, it can become clearer and less tangled if one applies a few fundamental concepts so that simplified approaches can emerge and estimated orders of magnitude become clear. Povh and Rosina's Scattering and Structures presents the properties of quantum systems (elementary particles, nucleons, atoms, molecules, quantum gases, quantum liquids, stars, and early universe) with the help of elementary concepts and analogies between these seemingly different systems. In this new edition, sections on quantum gases and an up to date overview of elementary particles have been added.
Structure of Pioncare covariant tensor operators in quantum mechanical models
International Nuclear Information System (INIS)
Polyzou, W.N.; Klink, W.H.
1988-01-01
The structure of operators that transform covariantly in Poincare invariant quantum mechanical models is analyzed. These operators are shown to have an interaction dependence that comes from the geometry of the Poincare group. The operators can be expressed in terms of matrix elements in a complete set of eigenstates of the mass and spin operators associated with the dynamical representation of the Poincare group. The matrix elements are factored into geometrical coefficients (Clebsch--Gordan coefficients for the Poincare group) and invariant matrix elements. The geometrical coefficients are fixed by the transformation properties of the operator and the eigenvalue spectrum of the mass and spin. The invariant matrix elements, which distinguish between different operators with the same transformation properties, are given in terms of a set of invariant form factors. copyright 1988 Academic Press, Inc
Capacitance-voltage characteristics of quantum well structures
Moon, C R; Choe, B D
1999-01-01
The characteristics of the apparent carrier distribution (ACD) of quantum well (QW) structures are investigated using the self-consistent simulation and the capacitance-voltage (C-V) profiling techniques. The simulation results on the differential carrier distribution show that the change of position expectation value of two-dimensional electrons determines the full width at half maximum of 100 K ACD peaks when conduction band offset is DELTA E sub c = 160 meV and the QW width t sub w is greater than 120 A. The contribution of Debye averaging effects to the ACD peaks becomes important as t sub w and DELTA E sub c values decrease and the temperature is increased. The influence of Debye averaging effects on ACD peaks appears differently according to the location of each well in multiple QWs. These results indicate that the extraction of QW parameters from the C-V profile should be done with caution.
Cosmological perturbations from quantum fluctuations to large scale structure
International Nuclear Information System (INIS)
Bardeen, J.M.
1988-01-01
Classical perturbation theory is developed from the 3 + 1 form of the Einstein equations. A somewhat unusual form of the perturbation equations in the synchronous gauge is recommended for carrying out computations, but interpretation is based on certain hypersurface-invariant combinations of the variables. The formalism is used to analyze the origin of density perturbations from quantum fluctuations during inflation, with particular emphasis on dealing with 'double inflation' and deviations from the Zel'dovich spectrum. The evolution of the density perturbation to the present gives the final density perturbation power spectrum, whose relationship to observed large scale structure is discussed in the context of simple cold-dark-matter biasing schemes. 86 refs
Exploring Quantum Supremacy in Access Structures of Secret Sharing by Coding Theory
Matsumoto, Ryutaroh
2018-01-01
We consider secret sharing schemes with a classical secret and quantum shares. One example of such schemes was recently reported whose access structure cannot be realized by any secret sharing schemes with classical shares. In this paper, we report further quantum secret sharing schemes whose access structures cannot be realized by any classical secret sharing schemes.
On the crystal structure of colloidally prepared CsPbBr3 quantum dots.
Cottingham, Patrick; Brutchey, Richard L
2016-04-18
Colloidally synthesized quantum dots of CsPbBr3 are highly promising for light-emitting applications. Previous reports based on benchtop diffraction conflict as to the crystal structure of CsPbBr3 quantum dots. We present X-ray diffraction and PDF analysis of X-ray total scattering data that indicate that the crystal structure is unequivocally orthorhombic (Pnma).
Oriented matroids—combinatorial structures underlying loop quantum gravity
Brunnemann, Johannes; Rideout, David
2010-10-01
We analyze combinatorial structures which play a central role in determining spectral properties of the volume operator (Ashtekar A and Lewandowski J 1998 Adv. Theor. Math. Phys. 1 388) in loop quantum gravity (LQG). These structures encode geometrical information of the embedding of arbitrary valence vertices of a graph in three-dimensional Riemannian space and can be represented by sign strings containing relative orientations of embedded edges. We demonstrate that these signature factors are a special representation of the general mathematical concept of an oriented matroid (Ziegler G M 1998 Electron. J. Comb.; Björner A et al 1999 Oriented Matroids (Cambridge: Cambridge University Press)). Moreover, we show that oriented matroids can also be used to describe the topology (connectedness) of directed graphs. Hence, the mathematical methods developed for oriented matroids can be applied to the difficult combinatorics of embedded graphs underlying the construction of LQG. As a first application we revisit the analysis of Brunnemann and Rideout (2008 Class. Quantum Grav. 25 065001 and 065002), and find that enumeration of all possible sign configurations used there is equivalent to enumerating all realizable oriented matroids of rank 3 (Ziegler G M 1998 Electron. J. Comb.; Björner A et al 1999 Oriented Matroids (Cambridge: Cambridge University Press)), and thus can be greatly simplified. We find that for 7-valent vertices having no coplanar triples of edge tangents, the smallest non-zero eigenvalue of the volume spectrum does not grow as one increases the maximum spin jmax at the vertex, for any orientation of the edge tangents. This indicates that, in contrast to the area operator, considering large jmax does not necessarily imply large volume eigenvalues. In addition we give an outlook to possible starting points for rewriting the combinatorics of LQG in terms of oriented matroids.
Directory of Open Access Journals (Sweden)
Atsushi M. Ito
2017-08-01
Full Text Available The diffusion process of hydrogen and helium in plasma-facing material depends on the grain boundary structures. Whether a grain boundary accelerates or limits the diffusion speed of these impurity atoms is not well understood. In the present work, we proposed the automatic modeling of a kinetic Monte-Carlo (KMC simulation to treat an asymmetric grain boundary structure that corresponds to target samples used in fusion material experiments for retention and permeation. In this method, local minimum energy sites and migration paths for impurity atoms in the grain boundary structure are automatically found using localized molecular dynamics. The grain boundary structure was generated with the Voronoi diagram. Consequently, we demonstrate that the KMC simulation for the diffusion process of impurity atoms in the generated grain boundary structure of tungsten material can be performed.
Structure and dynamics of Ebola virus matrix protein VP40 by a coarse-grained Monte Carlo simulation
Pandey, Ras; Farmer, Barry
Ebola virus matrix protein VP40 (consisting of 326 residues) plays a critical role in viral assembly and its functions such as regulation of viral transcription, packaging, and budding of mature virions into the plasma membrane of infected cells. How does the protein VP40 go through structural evolution during the viral life cycle remains an open question? Using a coarse-grained Monte Carlo simulation we investigate the structural evolution of VP40 as a function of temperature with the input of a knowledge-based residue-residue interaction. A number local and global physical quantities (e.g. mobility profile, contact map, radius of gyration, structure factor) are analyzed with our large-scale simulations. Our preliminary data show that the structure of the protein evolves through different state with well-defined morphologies which can be identified and quantified via a detailed analysis of structure factor.
Lattice gauge theories and Monte Carlo simulations
International Nuclear Information System (INIS)
Rebbi, C.
1981-11-01
After some preliminary considerations, the discussion of quantum gauge theories on a Euclidean lattice takes up the definition of Euclidean quantum theory and treatment of the continuum limit; analogy is made with statistical mechanics. Perturbative methods can produce useful results for strong or weak coupling. In the attempts to investigate the properties of the systems for intermediate coupling, numerical methods known as Monte Carlo simulations have proved valuable. The bulk of this paper illustrates the basic ideas underlying the Monte Carlo numerical techniques and the major results achieved with them according to the following program: Monte Carlo simulations (general theory, practical considerations), phase structure of Abelian and non-Abelian models, the observables (coefficient of the linear term in the potential between two static sources at large separation, mass of the lowest excited state with the quantum numbers of the vacuum (the so-called glueball), the potential between two static sources at very small distance, the critical temperature at which sources become deconfined), gauge fields coupled to basonic matter (Higgs) fields, and systems with fermions
Direct observation of free-exciton thermalization in quantum-well structures
DEFF Research Database (Denmark)
Umlauff, M.; Hoffmann, J.; Kalt, H.
1998-01-01
We report on a direct observation of free-exciton thermalization in quantum-well structures. A narrow energy distribution of free 1s excitons is created in ZnSe-based quantum wells by emission of one LO phonon after optical excitation of the continuum stales with picosecond laser pulses. The subs......We report on a direct observation of free-exciton thermalization in quantum-well structures. A narrow energy distribution of free 1s excitons is created in ZnSe-based quantum wells by emission of one LO phonon after optical excitation of the continuum stales with picosecond laser pulses...
Progress towards an effective model for FeSe from high-accuracy first-principles quantum Monte Carlo
Busemeyer, Brian; Wagner, Lucas K.
While the origin of superconductivity in the iron-based materials is still controversial, the proximity of the superconductivity to magnetic order is suggestive that magnetism may be important. Our previous work has suggested that first-principles Diffusion Monte Carlo (FN-DMC) can capture magnetic properties of iron-based superconductors that density functional theory (DFT) misses, but which are consistent with experiment. We report on the progress of efforts to find simple effective models consistent with the FN-DMC description of the low-lying Hilbert space of the iron-based superconductor, FeSe. We utilize a procedure outlined by Changlani et al.[1], which both produces parameter values and indications of whether the model is a good description of the first-principles Hamiltonian. Using this procedure, we evaluate several models of the magnetic part of the Hilbert space found in the literature, as well as the Hubbard model, and a spin-fermion model. We discuss which interaction parameters are important for this material, and how the material-specific properties give rise to these interactions. U.S. Department of Energy, Office of Science, Office of Advanced Scientific Computing Research, Scientific Discovery through Advanced Computing (SciDAC) program under Award No. FG02-12ER46875, as well as the NSF Graduate Research Fellowship Program.
Pilati, Sebastiano; Zintchenko, Ilia; Troyer, Matthias; Ancilotto, Francesco
2018-04-01
We benchmark the ground state energies and the density profiles of atomic repulsive Fermi gases in optical lattices (OLs) computed via density functional theory (DFT) against the results of diffusion Monte Carlo (DMC) simulations. The main focus is on a half-filled one-dimensional OLs, for which the DMC simulations performed within the fixed-node approach provide unbiased results. This allows us to demonstrate that the local spin-density approximation (LSDA) to the exchange-correlation functional of DFT is very accurate in the weak and intermediate interactions regime, and also to underline its limitations close to the strongly-interacting Tonks-Girardeau limit and in very deep OLs. We also consider a three-dimensional OL at quarter filling, showing also in this case the high accuracy of the LSDA in the moderate interaction regime. The one-dimensional data provided in this study may represent a useful benchmark to further develop DFT methods beyond the LSDA and they will hopefully motivate experimental studies to accurately measure the equation of state of Fermi gases in higher-dimensional geometries. Supplementary material in the form of one pdf file available from the Journal web page at http://https://doi.org/10.1140/epjb/e2018-90021-1.
Energy Technology Data Exchange (ETDEWEB)
Li, Rui, E-mail: ruililcu@gmail.com [Department of Chemistry, Liaocheng University, Liaocheng 252059 (China); Li, Haibo; Xu, Shuling [Department of Chemistry, Liaocheng University, Liaocheng 252059 (China); Liu, Jifeng, E-mail: liujifeng111@gmail.com [Key Laboratory of Food Nutrition and Safety, Ministry of Education of China, Tianjin University of Science and Technology, Tianjin 300457 (China)
2017-07-15
Highlights: • Competitive adsorption of O{sub 2} and OH on different Pt surfaces was theoretically studied. • The adsorption energies of O{sub 2} and OH depend on the Pt surfaces and the adsorption sites. • The order of O{sub 2} adsorption efficiency was characterized. - Abstract: To obtain a microscopic explanation on the difference of oxygen reduction reaction activity on different Pt low index surfaces, we simulated competitive adsorptions of O{sub 2} and OH on four Pt low index surfaces. Firstly, all possible chemical adsorption configurations of the O{sub 2} and OH molecules on the three surfaces were acquired through density functional theory. The distribution of these configurations on the different surfaces was collected from Monte Carlo simulations. Our results demonstrated that the adsorption energy order of O{sub 2} on different surfaces was (110)(1 × 2) > (110) > (100) > (111) and that the adsorption energy order of the OH molecules on Pt surfaces was the same. Considering the competitive adsorption of O{sub 2} and OH on Pt surfaces, the final O{sub 2} adsorption efficiencies order of three surfaces was (111) > (110) > (100) > (110)(1 × 2), which was consistent with the experimental activities of oxygen reduction. Our study provided theoretical references for previous experimental studies and had important significance for the understanding of oxygen adsorption on Pt surfaces.
Klink, William H.; Schweiger, Wolfgang
2018-03-01
This book covers relativistic quantum theory from the point of view of a particle theory, based on the irreducible representations of the Poincaré group, the group that expresses the symmetry of Einstein relativity. There are several ways of formulating such a theory; this book develops what is called relativistic point form quantum mechanics, which, unlike quantum field theory, deals with a fixed number of particles in a relativistically invariant way. A chapter is devoted to applications of point form quantum mechanics to nuclear physics.
Keizer, J.G.; Jo, M.; Mano, T.; Noda, T.; Sakoda, K.; Koenraad, P.M.
2011-01-01
We report the structural analysis at the atomic scale of GaAs/AlGaAs quantum wires and quantum dots grown by droplet epitaxy on a (311)A-oriented substrate. The shape, interfaces, and composition of these nanostructures and their surrounding matrix are investigated. We show that quantum wires can be
Energy Technology Data Exchange (ETDEWEB)
Kutter, R
1981-12-04
Physical theories to inquire lifetime and reliability of mechanical structures or components under multiscale random stress do not exist. Today those dates were examinated e.g. in development of aircrafts and motorcars by fatigue-testing of original components and sections during long terms. Knowing the distributions of stress and material-parameters the same testing is to be realized simulationary on highspeed computers. This study gives methods to reduce the necessary computation time to attending ones even to proof reliability up to R=1-10/sup -9/. These methods were of Monte-Carlo-Simulation with weighted parameters and respect to life-history.
Barreto, Rafael C; Coutinho, Kaline; Georg, Herbert C; Canuto, Sylvio
2009-03-07
A combined and sequential use of Monte Carlo simulations and quantum mechanical calculations is made to analyze the spectral shift of the lowest pi-pi* transition of phenol in water. The solute polarization is included using electrostatic embedded calculations at the MP2/aug-cc-pVDZ level giving a dipole moment of 2.25 D, corresponding to an increase of 76% compared to the calculated gas-phase value. Using statistically uncorrelated configurations sampled from the MC simulation, first-principle size-extensive calculations are performed to obtain the solvatochromic shift. Analysis is then made of the origin of the blue shift. Results both at the optimized geometry and in room-temperature liquid water show that hydrogen bonds of water with phenol promote a red shift when phenol is the proton-donor and a blue shift when phenol is the proton-acceptor. In the case of the optimized clusters the calculated shifts are in very good agreement with results obtained from mass-selected free jet expansion experiments. In the liquid case the contribution of the solute-solvent hydrogen bonds partially cancels and the total shift obtained is dominated by the contribution of the outer solvent water molecules. Our best result, including both inner and outer water molecules, is 570 +/- 35 cm(-1), in very good agreement with the small experimental shift of 460 cm(-1) for the absorption maximum.
Hongo, Kenta; Cuong, Nguyen Thanh; Maezono, Ryo
2013-02-12
We report fixed-node diffusion Monte Carlo (DMC) calculations of stacking interaction energy between two adenine(A)-thymine(T) base pairs in B-DNA (AA:TT), for which reference data are available, obtained from a complete basis set estimate of CCSD(T) (coupled-cluster with singles, doubles, and perturbative triples). We consider four sets of nodal surfaces obtained from self-consistent field calculations and examine how the different nodal surfaces affect the DMC potential energy curves of the AA:TT molecule and the resulting stacking energies. We find that the DMC potential energy curves using the different nodes look similar to each other as a whole. We also benchmark the performance of various quantum chemistry methods, including Hartree-Fock (HF) theory, second-order Møller-Plesset perturbation theory (MP2), and density functional theory (DFT). The DMC and recently developed DFT results of the stacking energy reasonably agree with the reference, while the HF, MP2, and conventional DFT methods give unsatisfactory results.
Duality Theory and Categorical Universal Logic: With Emphasis on Quantum Structures
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Yoshihiro Maruyama
2014-12-01
Full Text Available Categorical Universal Logic is a theory of monad-relativised hyperdoctrines (or fibred universal algebras, which in particular encompasses categorical forms of both first-order and higher-order quantum logics as well as classical, intuitionistic, and diverse substructural logics. Here we show there are those dual adjunctions that have inherent hyperdoctrine structures in their predicate functor parts. We systematically investigate into the categorical logics of dual adjunctions by utilising Johnstone-Dimov-Tholen's duality-theoretic framework. Our set-theoretical duality-based hyperdoctrines for quantum logic have both universal and existential quantifiers (and higher-order structures, giving rise to a universe of Takeuti-Ozawa's quantum sets via the tripos-to-topos construction by Hyland-Johnstone-Pitts. The set-theoretical hyperdoctrinal models of quantum logic, as well as all quantum hyperdoctrines with cartesian base categories, turn out to give sound and complete semantics for Faggian-Sambin's first-order quantum sequent calculus over cartesian type theory; in addition, quantum hyperdoctrines with monoidal base categories are sound and complete for the calculus over linear type theory. We finally consider how to reconcile Birkhoff-von Neumann's quantum logic and Abramsky-Coecke's categorical quantum mechanics (which is modernised quantum logic as an antithesis to the traditional one via categorical universal logic.
International Nuclear Information System (INIS)
Günay, Mehtap; Şarer, Başar; Kasap, Hızır
2014-01-01
Highlights: • The effects of some fluids on gas production rates in structural material were investigated. • The MCNPX-2.7.0 Monte Carlo code was used for three-dimensional calculations. • It was found that biggest contribution to gas production rates comes from Fe isotope of the. • The desirable values for 5% SFG-PuO 2 with respect to radiation damage were specified. - Abstract: In this study, the molten salt-heavy metal mixtures 99–95% Li20Sn80-1-5% SFG-Pu, 99–95% Li20Sn80-1-5% SFG-PuF4, 99-95% Li20Sn80-1-5% SFG-PuO2 were used as fluids. The fluids were used in the liquid first-wall, blanket and shield zones of the designed hybrid reactor system. 9Cr2WVTa ferritic steel with the width of 4 cm was used as the structural material. The parameters of radiation damage are proton, deuterium, tritium, He-3 and He-4 gas production rates. In this study, the effects of the selected fluid on the radiation damage, in terms of individual as well as total isotopes in the structural material, were investigated for 30 full power years (FPYs). Three-dimensional analyses were performed using the most recent version of the MCNPX-2.7.0 Monte Carlo radiation transport code and the ENDF/B-VII.0 nuclear data library
Keizer, J.G.; Koenraad, P.M.; Smereka, P.; Ulloa, J.M.; Guzman, A.; Hierro, A.
2012-01-01
In the last decade, an ever increasing understanding of heteroepitaxial growth has paved the way for the fabrication of a multitude of self-assembled nanostructures. Nowadays, nanostructures such as quantum rings,1 quantum wires,2 quantum dashes,3 quantum rods,4 and quantum dots (QDs)5 can be grown
International Nuclear Information System (INIS)
Rossberg, A.; Ulrich, K.U.; Scheinost, A.C.
2005-01-01
Full text of publication follows: EXAFS analysis of actinyl sorption complexes is a complicated task due to the presence of overlapping shells, structural disorder and the presence of multiple scattering paths due to the specific actinyl structure. Hence often controversial interpretations arise from conventional shell fitting. A typical example is the proposed formation of ternary uranyl carbonato surface complexes on ferri-hydrite, where a peak at ∼2.4 Angstrom in the Fourier transform is explained by backscattering carbon atoms at 2.86-2.94 Angstrom. While such ternary carbonate complexes have been confirmed by complementary techniques like FTIR and electrophoretic mobility measurements, the EXAFS peak shows even up in those uranyl ferri-hydrite systems, where great care has been taken to keep the system carbonate-free, rendering an EXAFS fit with carbon meaningless. To overcome this common problem of EXAFS shell fitting, we developed a new analysis approach based on Monte-Carlo simulations coupled to theoretical EXAFS modeling using FEFF. Here, the position of the uranyl atom is first refined in relation to a given ferri-hydrite surface structure. In a second step, the whole complex structure is refined to allow for e.g. surface relaxation effects. Using this approach, a match to the experimental EXAFS spectra of U(VI) ferri-hydrite complexes without carbonate could be achieved. The local structure indicates a mononuclear bidentate (edge-sharing) surface complex, which was identified for the first time by EXAFS spectroscopy. Further fits were performed to elucidate the influence of carbonate and other anions on the structure of the surface complex. The results demonstrate the potential of the Monte-Carlo approach for determining the structure of actinyl surface complexes. (authors)
Structural Investigations of GaAs/AIAs quantum wires and quantum dots
Darhuber, A.A.; Bauer, G.; Wang, P.D.; Song, Y.P.; Sotomayor Torres, C.M.; Holland, M.C.
1995-01-01
We have investigated periodic arrays of dry etched 150 nm and 175 nm wide, (110) oriented GaAs/AlAs quantum wires and quantum dots by means of reciprocal-space mapping using triple-axis X-ray diffractometry. From the X-ray data the lateral periodicity of wires and dots, the etch depth and the angle
Al-Khalili, Jim
2003-01-01
In this lively look at quantum science, a physicist takes you on an entertaining and enlightening journey through the basics of subatomic physics. Along the way, he examines the paradox of quantum mechanics--beautifully mathematical in theory but confoundingly unpredictable in the real world. Marvel at the Dual Slit experiment as a tiny atom passes through two separate openings at the same time. Ponder the peculiar communication of quantum particles, which can remain in touch no matter how far apart. Join the genius jewel thief as he carries out a quantum measurement on a diamond without ever touching the object in question. Baffle yourself with the bizzareness of quantum tunneling, the equivalent of traveling partway up a hill, only to disappear then reappear traveling down the opposite side. With its clean, colorful layout and conversational tone, this text will hook you into the conundrum that is quantum mechanics.
Energy Technology Data Exchange (ETDEWEB)
Itoh, Keiji, E-mail: itoh@okayama-u.ac.jp [Graduate School of Education, Okayama University, Tsushima-naka, Okayama 700-8530 (Japan); Research Reactor Institute, Kyoto University, Kumatori, Osaka 590-0494 (Japan)
2017-02-15
Pulsed neutron diffraction and synchrotron X-ray diffraction measurements were performed on Se{sub 100-x}Te{sub x} bulk glasses with x=10, 20, 30 and 40. The coordination numbers obtained from the diffraction results demonstrate that Se and Te atoms are twofold coordinated and the glass structure is formed by the chain network. The three-dimensional structure model for Se{sub 60}Te{sub 40} glass obtained by using reverse Monte Carlo modelling shows that the alternating arrangements of Se and Te atoms compose the major part of the chain clusters but several other fragments such as Se{sub n} chains and Te-Te dimers are also present in large numbers. The chain clusters have geometrically disordered forms and the interchain atomic order is different from those in the crystal structures of trigonal Se and trigonal Te. - Graphical abstract: Coordination environment in Se{sub 60}Te{sub 40} glass.
Electronic structure and lattice relaxations in quantum confined Pb films
Mans, A.
2005-01-01
Epitaxial films that are only several atoms layers thick exhibit interesting properties associated with quantum confinement. The electrons form standing waves, just like a violin string, clamped at both ends. In ultrathin lead films, this so-called `quantum size effect' (QSE) alters the physical
Quantum chemical calculations in the structural analysis of phloretin
Gómez-Zavaglia, Andrea
2009-07-01
In this work, a conformational search on the molecule of phloretin [2',4',6'-Trihydroxy-3-(4-hydroxyphenyl)-propiophenone] has been performed. The molecule of phloretin has eight dihedral angles, four of them taking part in the carbon backbone and the other four, related with the orientation of the hydroxyl groups. A systematic search involving a random variation of the dihedral angles has been used to generate input structures for the quantum chemical calculations. Calculations at the DFT(B3LYP)/6-311++G(d,p) level of theory permitted the identification of 58 local minima belonging to the C 1 symmetry point group. The molecular structures of the conformers have been analyzed using hierarchical cluster analysis. This method allowed us to group conformers according to their similarities, and thus, to correlate the conformers' stability with structural parameters. The dendrogram obtained from the hierarchical cluster analysis depicted two main clusters. Cluster I included all the conformers with relative energies lower than 25 kJ mol -1 and cluster II, the remaining conformers. The possibility of forming intramolecular hydrogen bonds resulted the main factor contributing for the stability. Accordingly, all conformers depicting intramolecular H-bonds belong to cluster I. These conformations are clearly favored when the carbon backbone is as planar as possible. The values of the νC dbnd O and νOH vibrational modes were compared among all the conformers of phloretin. The redshifts associated with intramolecular H-bonds were correlated with the H-bonds distances and energies.
International Nuclear Information System (INIS)
Douglass, M.; Bezak, E.
2010-01-01
Full text: Radiobiology science is important for cancer treatment as it improves our understanding of radiation induced cell death. Monte Carlo simulations playa crucial role in developing improved knowledge of cellular processes. By model Ii ng the cell response to radiation damage and verifying with experimental data, understanding of cell death through direct radiation hits and bystander effects can be obtained. A Monte Carlo input code was developed using 'Geant4' to simulate cellular level radiation interactions. A physics list which enables physically accurate interactions of heavy ions to energies below 100 e V was implemented. A simple biological cell model was also implemented. Each cell consists of three concentric spheres representing the nucleus, cytoplasm and the membrane. This will enable all critical cell death channels to be investigated (i.e. membrane damage, nucleus/DNA). The current simulation has the ability to predict the positions of ionization events within the individual cell components on I micron scale. We have developed a Geant4 simulation for investigation of radiation damage to cells on sub-cellular scale (∼I micron). This code currently allows the positions of the ionisation events within the individual components of the cell enabling a more complete picture of cell death to be developed. The next stage will include expansion of the code to utilise non-regular cell lattice. (author)
International Nuclear Information System (INIS)
Bellezzo, Murillo
2014-01-01
As the most accurate method to estimate absorbed dose in radiotherapy, Monte Carlo Method (MCM) has been widely used in radiotherapy treatment planning. Nevertheless, its efficiency can be improved for clinical routine applications. In this thesis, the CUBMC code is presented, a GPU-based MC photon transport algorithm for dose calculation under the Compute Unified Device Architecture (CUDA) platform. The simulation of physical events is based on the algorithm used in PENELOPE, and the cross section table used is the one generated by the MATERIAL routine, also present in PENELOPE code. Photons are transported in voxel-based geometries with different compositions. There are two distinct approaches used for transport simulation. The rst of them forces the photon to stop at every voxel frontier, the second one is the Woodcock method, where the photon ignores the existence of borders and travels in homogeneous fictitious media. The CUBMC code aims to be an alternative of Monte Carlo simulator code that, by using the capability of parallel processing of graphics processing units (GPU), provide high performance simulations in low cost compact machines, and thus can be applied in clinical cases and incorporated in treatment planning systems for radiotherapy. (author)
Directory of Open Access Journals (Sweden)
Corrado Battisti
2012-12-01
Full Text Available In this study we obtained further data on the breeding bird communities of “Monte Soratte” nature reserve (Latium, central Italy. We sampled 55 breeding species (49 during the standard sampling with point counts in four habitat types (Quercus ilex oak woods, landscape mosaics, urban habitats and wet habitat mosaics along the Tiber river. Landscape mosaics and wet mosaics along the Tiber river showed higher values both of richness (also normalizing with the Margalef index and Shannon diversity when compared to the other habitat types. Bird community in urban habitats showed a high mean species richness but a low β-diversity index, probably due to low spatial heterogeneity. The values of mean species richness are not significantly different among habitat types. Further research should be promoted to confirm the nesting of some species, yet observed in this area (e.g., Falco peregrinus, Phylloscopus bonelli. “Monte Soratte” nature reserve may represent a stop-over site and a foraging area for migrant raptors of conservation concern (e.g., for Circaetus gallicus.
Simulation of electronic structure Hamiltonians in a superconducting quantum computer architecture
Energy Technology Data Exchange (ETDEWEB)
Kaicher, Michael; Wilhelm, Frank K. [Theoretical Physics, Saarland University, 66123 Saarbruecken (Germany); Love, Peter J. [Department of Physics, Haverford College, Haverford, Pennsylvania 19041 (United States)
2015-07-01
Quantum chemistry has become one of the most promising applications within the field of quantum computation. Simulating the electronic structure Hamiltonian (ESH) in the Bravyi-Kitaev (BK)-Basis to compute the ground state energies of atoms/molecules reduces the number of qubit operations needed to simulate a single fermionic operation to O(log(n)) as compared to O(n) in the Jordan-Wigner-Transformation. In this work we will present the details of the BK-Transformation, show an example of implementation in a superconducting quantum computer architecture and compare it to the most recent quantum chemistry algorithms suggesting a constant overhead.
Quantum Structure of Negation and Conjunction in Human Thought
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Diederik eAerts
2015-09-01
Full Text Available We analyze in this paper the data collected in a set of experiments investigating how people combine natural concepts. We study the mutual influence of conceptual conjunction and negation by measuring the membership weights of a list of exemplars with respect to two concepts, e.g., {it Fruits} and {it Vegetables}, and their conjunction {it Fruits And Vegetables}, but also their conjunction when one or both concepts are negated, namely, {it Fruits And Not Vegetables}, {it Not Fruits And Vegetables} and {it Not Fruits And Not Vegetables}. Our findings sharpen and advance existing analysis on conceptual combinations, revealing systematic deviations from classical (fuzzy set logic and probability theory. And, more important, our results give further considerable evidence to the validity of our quantum-theoretic framework for the combination of two concepts. Indeed, the representation of conceptual negation naturally arises from the general assumptions of our two-sector Fock space model, and this representation faithfully agrees with the collected data. In addition, we find a new significant and a priori unexpected deviation from classicality, which can exactly be explained by assuming that human reasoning is the superposition of an `emergent reasoning' and a `logical reasoning', and that these two processes are represented in a Fock space algebraic structure.
Quantum structure of negation and conjunction in human thought
Aerts, Diederik; Sozzo, Sandro; Veloz, Tomas
2015-01-01
We analyze in this paper the data collected in a set of experiments investigating how people combine natural concepts. We study the mutual influence of conceptual conjunction and negation by measuring the membership weights of a list of exemplars with respect to two concepts, e.g., Fruits and Vegetables, and their conjunction Fruits And Vegetables, but also their conjunction when one or both concepts are negated, namely, Fruits And Not Vegetables, Not Fruits And Vegetables, and Not Fruits And Not Vegetables. Our findings sharpen and advance existing analysis on conceptual combinations, revealing systematic deviations from classical (fuzzy set) logic and probability theory. And, more important, our results give further considerable evidence to the validity of our quantum-theoretic framework for the combination of two concepts. Indeed, the representation of conceptual negation naturally arises from the general assumptions of our two-sector Fock space model, and this representation faithfully agrees with the collected data. In addition, we find a new significant and a priori unexpected deviation from classicality, which can exactly be explained by assuming that human reasoning is the superposition of an “emergent reasoning” and a “logical reasoning,” and that these two processes are represented in a Fock space algebraic structure. PMID:26483715
Directory of Open Access Journals (Sweden)
João Manuel Marques Cordeiro
1998-11-01
Full Text Available Classical Monte Carlo simulations were carried out on the NPT ensemble at 25°C and 1 atm, aiming to investigate the ability of the TIP4P water model [Jorgensen, Chandrasekhar, Madura, Impey and Klein; J. Chem. Phys., 79 (1983 926] to reproduce the newest structural picture of liquid water. The results were compared with recent neutron diffraction data [Soper; Bruni and Ricci; J. Chem. Phys., 106 (1997 247]. The influence of the computational conditions on the thermodynamic and structural results obtained with this model was also analyzed. The findings were compared with the original ones from Jorgensen et al [above-cited reference plus Mol. Phys., 56 (1985 1381]. It is notice that the thermodynamic results are dependent on the boundary conditions used, whereas the usual radial distribution functions g(O/O(r and g(O/H(r do not depend on them.
Wetting and layering transitions in a nano-dendrimer PAMAM structure: Monte Carlo study
Aouini, S.; Ziti, S.; Labrim, H.; Bahmad, L.
2016-10-01
This study is based on a nano-model of the dendrimer polyamidoamine (PAMAM). The idea is to examine the magnetic properties of such models in the context of wetting and the layering transitions. The studied system consists of spins σ ={1/2} Ising ferromagnetic in real nanostructure found in different scientific domains. To study this system, we perform Monte Carlo simulations leading to interesting results recapitulated in two classes. The former is the ground state phase diagrams study. The latter is the magnetic properties at non null temperatures. Also, we analyzed the effect of the terms present in the Hamiltonian governing our system such as the external magnetic field and the exchange couplings interactions.
On structure of quantum super groups GLq(m/n)
International Nuclear Information System (INIS)
Phung Ho Hai
1998-02-01
We show that a quantum super matrix in standard format is invertible if and only if its block matrices of even entries are invertible. We prove the q-analogue of the well-known formula for the Berezinian. (author)
Colloidal quantum dot solar cells exploiting hierarchical structuring
Labelle, André J.; Thon, Susanna; Masala, Silvia; Adachi, Michael M.; Dong, Haopeng; Farahani, Maryam; Ip, Alexander H.; Fratalocchi, Andrea; Sargent, E. H.
2015-01-01
Extremely thin-absorber solar cells offer low materials utilization and simplified manufacture but require improved means to enhance photon absorption in the active layer. Here, we report enhanced-absorption colloidal quantum dot (CQD) solar cells
Piezo-Phototronic Effect in a Quantum Well Structure.
Huang, Xin; Du, Chunhua; Zhou, Yongli; Jiang, Chunyan; Pu, Xiong; Liu, Wei; Hu, Weiguo; Chen, Hong; Wang, Zhong Lin
2016-05-24
With enhancements in the performance of optoelectronic devices, the field of piezo-phototronics has attracted much attention, and several theoretical works have been reported based on semiclassical models. At present, the feature size of optoelectronic devices are rapidly shrinking toward several tens of nanometers, which results in the quantum confinement effect. Starting from the basic piezoelectricity equation, Schrödinger equation, Poisson equation, and Fermi's golden rule, a self-consistent theoretical model is proposed to study the piezo-phototronic effect in the framework of perturbation theory in quantum mechanics. The validity and universality of this model are well-proven with photoluminescence measurements in a single GaN/InGaN quantum well and multiple GaN/InGaN quantum wells. This study provides important insight into the working principle of nanoscale piezo-phototronic devices as well as guidance for the future device design.
Teaching the foundations of quantum mechanics in secondary school: a proposed conceptual structure
Directory of Open Access Journals (Sweden)
Maria de los Angeles Fanaro
2009-03-01
Full Text Available This paper is part of a doctoral thesis that investigates Basic Quantum Mechanics (QM teaching in high school. A Conceptual Structure of Reference (CSR based on the Path Integral Method of Feynman (1965 was rebuilt and a Proposed Conceptual Structure for Teaching (PCST (Otero, 2006, 2007 the basics of Quantum Mechanics at secondary school was designed, analysed and carried out. This PCST does not follow the historical route and it is complementary to the canonical formalism. The concepts: probability distribution, quantum system, x(t alternative, amplitude of probability, sum of probability amplitude, action, Planck's constant, and classic-quantum transition were rebuilt with the students. Mathematical formalism was avoided by using simulation software assistance. The Proposed Conceptual Structure for Teaching (PCST is described and some results from the test carried out by the class group are discussed. This information allows the analysis of the Conceptual Structure Effectively Reconstructed (CSER to be initiated with the students.
Linear electro-optic coefficient in multilayer self-organized InAs quantum dot structures
Akca, I.B.; Dana, A.; Aydinli, A.; Rossetti, M.; Li, L.; Dagli, N.; Fiore, A.
2007-01-01
The electro-optic coefficients of self-organized InAs quantum dot layers in molecular beam epitaxy grown laser structures in reverse bias have been investigated. Enhanced electrooptic coefficients compared to bulk GaAs were observed.
Two color photodetector using an asymmetric quantum well structure
Lantz, Kevin R.
2002-01-01
Approved for public release; distribution is unlimited The past twenty years have seen an explosion in the realm of infrared detection technology fueled by improvements in III-V semiconductor technology and by new semiconductor growth methods. One of the fastest growing areas of this research involves the use of bandgap engineering in order to create artificial quantum wells for use in Quantum Well Infrared Photodetectors (QWIPs). QWIPs have an advantage over other infrared detectors such ...
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....
Method of evaluation of structural (screen) and quantum graininess of X-ray pictures
Energy Technology Data Exchange (ETDEWEB)
Gurvich, A M; Shamanov, A A; Erofeeva, N D [Nauchno-Issledovatel' skij Inst. Rentgenologii i Radiologii, Moscow (USSR)
1979-03-01
Proposed is a method for quantitative determination of graininess of X-ray pictures (gamma-ray images), the graininess being conditioned by the structure of amplifying screens and quantum fluctuations. The method is based on the determination of threshold brightness at which the picture graininess becomes obvious. It is shown that at low effective quantum energy (Esub(eff.) <= 50 keV) the graininess observed is for the most part structural (screen). Its growth is connected with quantum fluctuations when increasing Esub(eff.) up to 150 keV and using screens with high output values of X-ray luminescence and the coefficient of spectral accordance to the film.
Topological structures of adiabatic phase for multi-level quantum systems
International Nuclear Information System (INIS)
Liu Zhengxin; Zhou Xiaoting; Liu Xin; Liu Xiongjun; Chen Jingling
2007-01-01
The topological properties of adiabatic gauge fields for multi-level (three-level in particular) quantum systems are studied in detail. Similar to the result that the adiabatic gauge field for SU(2) systems (e.g. two-level quantum system or angular momentum systems, etc) has a monopole structure, the curvature 2-forms of the adiabatic holonomies for SU(3) three-level and SU(3) eight-level quantum systems are shown to have monopole-like (for all levels) or instanton-like (for the degenerate levels) structures
Temporal Quantum Fluctuations of Current in Nano-structures
International Nuclear Information System (INIS)
Saminadayar, Laurent
1997-01-01
In a mesoscopic conductor, the transport of current is coherent: the associated wave of the electrons keeps a well-defined phase, so that one can observe interference effects. Transport in this regime has been extensively studied in the last decade, and the main features are well understood. In this thesis, we did focus on another aspect of the quantum transport, the noise. The purpose is to detect the fluctuations of the current around its average value. Our work is divided in three parts: first, we have measured shot noise in a quantum point contact. Shot-noise is due to the granularity of the charge. In a classical conductor, it is directly related to the current. We have shown that in a quantum conductor, such as a quantum point contact, quantum correlation due to the Pauli principle reduce the shot-noise, and that it can even be suppressed under certain conditions. In a second part, we did use the fact that shot-noise is sensitive to the charge of the carriers to detect the fractionally charged quasiparticles of the quantum Hall effect. The existence of the quasiparticles has been predicted since 1983, but no experimental observation has been reported up to now. By inducing a current of quasiparticles between the two edges of a sample in the fractional quantum Hall effect regime, and by measuring the noise associated with this current, we have proved it to be SI=2(e/3)I. This is actually a direct measurement of the charge of the carriers in the fractional quantum Hall regime, which is found to be e*=e/3 as predicted by the theory. Finally, the third part of our work is devoted to a subject closer to the applied physics, namely the measurement of low frequency noise in quantum dots. As quantum systems are more and more studied for potential applications, it is crucial to characterize the low frequency noise ('1/f' noise). We have found that this is due to free charges moving on the substrate around the dot, and that any improvement of the noise of
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
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.
Self-Consistent Monte Carlo Study of the Coulomb Interaction under Nano-Scale Device Structures
Sano, Nobuyuki
2011-03-01
It has been pointed that the Coulomb interaction between the electrons is expected to be of crucial importance to predict reliable device characteristics. In particular, the device performance is greatly degraded due to the plasmon excitation represented by dynamical potential fluctuations in high-doped source and drain regions by the channel electrons. We employ the self-consistent 3D Monte Carlo (MC) simulations, which could reproduce both the correct mobility under various electron concentrations and the collective plasma waves, to study the physical impact of dynamical potential fluctuations on device performance under the Double-gate MOSFETs. The average force experienced by an electron due to the Coulomb interaction inside the device is evaluated by performing the self-consistent MC simulations and the fixed-potential MC simulations without the Coulomb interaction. Also, the band-tailing associated with the local potential fluctuations in high-doped source region is quantitatively evaluated and it is found that the band-tailing becomes strongly dependent of position in real space even inside the uniform source region. This work was partially supported by Grants-in-Aid for Scientific Research B (No. 2160160) from the Ministry of Education, Culture, Sports, Science and Technology in Japan.
MONTE CARLO SIMULATIONS OF THE ADSORPTION OF DIMERS ON STRUCTURED HETEROGENEOUS SURFACES
Directory of Open Access Journals (Sweden)
Abreu C.R.A.
2001-01-01
Full Text Available The effect of surface topography upon the adsorption of dimer molecules is analyzed by means of grand canonical ensemble Monte Carlo simulations. Heterogeneous surfaces were assumed to consist of a square lattice containing active sites with two different energies. These were distributed in three different configurations: a random distribution of isolated sites; a random distribution of grains with four high-energy sites; and a random distribution of grains with nine high-energy sites. For the random distribution of isolated sites, the results are in good agreement with the molecular simulations performed by Nitta et al. (1997. In general, the comparison with theoretical models shows that the Nitta et al. (1984 isotherm presents good predictions of dimer adsorption both on homogeneous and heterogeneous surfaces with sites having small differences in characteristic energies. The molecular simulation results also show that the energy topology of the solid surfaces plays an important role in the adsorption of dimers on solids with large differences in site energies. For these cases, the Nitta et al. model does not describe well the data on dimer adsorption on random heterogeneous surfaces (grains with one acid site, but does describe reasonably well the adsorption of dimers on more patchwise heterogeneous surfaces (grains with nine acid sites.
International Nuclear Information System (INIS)
Alcaraz, Olga; Trullàs, Joaquim; Tahara, Shuta; Kawakita, Yukinobu; Takeda, Shin’ichi
2016-01-01
The results of the structural properties of molten copper chloride are reported from high-energy X-ray diffraction measurements, reverse Monte Carlo modeling method, and molecular dynamics simulations using a polarizable ion model. The simulated X-ray structure factor reproduces all trends observed experimentally, in particular the shoulder at around 1 Å −1 related to intermediate range ordering, as well as the partial copper-copper correlations from the reverse Monte Carlo modeling, which cannot be reproduced by using a simple rigid ion model. It is shown that the shoulder comes from intermediate range copper-copper correlations caused by the polarized chlorides.
Energy Technology Data Exchange (ETDEWEB)
Alcaraz, Olga; Trullàs, Joaquim, E-mail: quim.trullas@upc.edu [Departament de Física i Enginyeria Nuclear, Universitat Politècnica de Catalunya, Campus Nord UPC B4-B5, 08034 Barcelona (Spain); Tahara, Shuta [Department of Physics and Earth Sciences, Faculty of Science, University of the Ryukyus, Okinawa 903-0213 (Japan); Kawakita, Yukinobu [J-PARC Center, Japan Atomic Energy Agency (JAEA), Ibaraki 319-1195 (Japan); Takeda, Shin’ichi [Department of Physics, Faculty of Sciences, Kyushu University, Fukuoka 819-0395 (Japan)
2016-09-07
The results of the structural properties of molten copper chloride are reported from high-energy X-ray diffraction measurements, reverse Monte Carlo modeling method, and molecular dynamics simulations using a polarizable ion model. The simulated X-ray structure factor reproduces all trends observed experimentally, in particular the shoulder at around 1 Å{sup −1} related to intermediate range ordering, as well as the partial copper-copper correlations from the reverse Monte Carlo modeling, which cannot be reproduced by using a simple rigid ion model. It is shown that the shoulder comes from intermediate range copper-copper correlations caused by the polarized chlorides.
Fabrication of InN/InGaN multiple quantum well structures by RF-MBE
Energy Technology Data Exchange (ETDEWEB)
Kurouchi, M.; Muto, D.; Takado, S.; Araki, T.; Nanishi, Y. [Department of Photonics, Ritsumeikan University, 1-1-1 Noji-Higashi, Kusatsu, Shiga 525-8577 (Japan); Na, H.; Naoi, H. [Center for Promotion of The 21st Century COE Program, Ritsumeikan University, 1-1-1 Noji-Higashi, Kusatsu, Shiga 525-8577 (Japan); Miyajima, T. [Optoelectronics Laboratory, Materials Laboratories, Sony Corporation, 4-14-1 Asahi, Atsugi, Kanagawa 243-0014 (Japan)
2006-06-15
InN/InGaN multiple quantum well structures have been fabricated on InN templates grown on (0 0 0 1) sapphire substrates by radio-frequency plasma-assisted molecular beam epitaxy. The structures were confirmed by X-ray diffraction, and satellite peaks up to the 3rd order were observed. From InN/InGaN multiple quantum well structures with different well widths, photoluminescence (PL) emission from the well layers was observed at 77 K, and the PL peak energy slightly blueshifted with decreasing the well width. This dependence can be explained by combined effects of quantum size effect, quantum confined Stark effect, and band filling effect. (copyright 2006 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)
Information-preserving structures: A general framework for quantum zero-error information
International Nuclear Information System (INIS)
Blume-Kohout, Robin; Ng, Hui Khoon; Poulin, David; Viola, Lorenza
2010-01-01
Quantum systems carry information. Quantum theory supports at least two distinct kinds of information (classical and quantum), and a variety of different ways to encode and preserve information in physical systems. A system's ability to carry information is constrained and defined by the noise in its dynamics. This paper introduces an operational framework, using information-preserving structures, to classify all the kinds of information that can be perfectly (i.e., with zero error) preserved by quantum dynamics. We prove that every perfectly preserved code has the same structure as a matrix algebra, and that preserved information can always be corrected. We also classify distinct operational criteria for preservation (e.g., 'noiseless','unitarily correctible', etc.) and introduce two natural criteria for measurement-stabilized and unconditionally preserved codes. Finally, for several of these operational criteria, we present efficient (polynomial in the state-space dimension) algorithms to find all of a channel's information-preserving structures.
The sandwich InGaAs/GaAs quantum dot structure for IR photoelectric detectors
International Nuclear Information System (INIS)
Moldavskaya, L. D.; Vostokov, N. V.; Gaponova, D. M.; Danil'tsev, V. M.; Drozdov, M. N.; Drozdov, Yu. N.; Shashkin, V. I.
2008-01-01
A new possibility for growing InAs/GaAs quantum dot heterostructures for infrared photoelectric detectors by metal-organic vapor-phase epitaxy is discussed. The specific features of the technological process are the prolonged time of growth of quantum dots and the alternation of the low-and high-temperature modes of overgrowing the quantum dots with GaAs barrier layers. During overgrowth, large-sized quantum dots are partially dissolved, and the secondary InGaAs quantum well is formed of the material of the dissolved large islands. In this case, a sandwich structure is formed. In this structure, quantum dots are arranged between two thin layers with an increased content of indium, namely, between the wetting InAs layer and the secondary InGaAs layer. The height of the quantum dots depends on the thickness of the GaAs layer grown at a comparatively low temperature. The structures exhibit intraband photoconductivity at a wavelength around 4.5 μm at temperatures up to 200 K. At 90 K, the photosensitivity is 0.5 A/W, and the detectivity is 3 x 10 9 cm Hz 1/2 W -1
Quantum cosmological origin of large scale structures of the universe
International Nuclear Information System (INIS)
Anini, Y.
1989-07-01
In this paper, the initial quantum state of matter perturbations about de Sitter minisuperspace model is found. For a large class of boundary conditions (bcs), including those of Hartle-Hawking and Vilenkin, the resulting quantum state is the de Sitter invariant vacuum. This result is found to depend only on the regularity requirement at the euclidean origin of spacetime which is common to all reasonable (bcs). The initial value of the density perturbations implied by these quantum fluctuations are found and evaluated at the initial horizon crossing. The perturbations are found to have an almost scale independent spectrum, and an amplitude which depends on the scale at which inflation took place. The amplitude would have the right value if the scale of inflation is H ≤ 10 15 Gev. (author). 9 refs
Manifestations of classical phase space structures in quantum mechanics
International Nuclear Information System (INIS)
Bohigas, O.; Ullmo, D.; Tomsovic, S.; Paris-11 Univ., 91 - Orsay
1992-11-01
Using two coupled quartic oscillators for illustration, the quantum mechanics of simple systems whose classical analogues have varying degrees of non-integrability is investigated. By taking advantage of discrete symmetries and dynamical quasidegeneracies it is shown that Percival's semiclassical classification scheme, i.e. eigenstates may be separated into a regular or an irregular group, basically works. Some observations of intermediate status states are made. Generalized ensembles are constructed which apply equally well to both spectral and eigenstate properties. They typically show non-universal, but nevertheless characteristic level fluctuations. In addition, they predict 'semiclassical localization' of eigenfunctions and 'quantum suppression of chaos' which are quantitatively borne out in the quantum systems. (author) 101 refs.; 27 figs.; 6 tabs
Wu, Feng; Sun, Haiding; Ajia, Idris A.; Roqan, Iman S.; Zhang, Daliang; Dai, Jiangnan; Chen, Changqing; Feng, Zhe Chuan; Li, Xiaohang
2017-01-01
Significant internal quantum efficiency (IQE) enhancement of GaN/AlGaN multiple quantum wells (MQWs) emitting at similar to 350 nm was achieved via a step quantum well (QW) structure design. The MQW structures were grown on AlGaN/AlN/sapphire templates by metal-organic chemical vapor deposition (MOCVD). High resolution x-ray diffraction (HR-XRD) and scanning transmission electron microscopy (STEM) were performed, showing sharp interface of the MQWs. Weak beam dark field imaging was conducted, indicating a similar dislocation density of the investigated MQWs samples. The IQE of GaN/AlGaN MQWs was estimated by temperature dependent photoluminescence (TDPL). An IQE enhancement of about two times was observed for the GaN/AlGaN step QW structure, compared with conventional QW structure. Based on the theoretical calculation, this IQE enhancement was attributed to the suppressed polarization-induced field, and thus the improved electron-hole wave-function overlap in the step QW.
Wu, Feng
2017-05-03
Significant internal quantum efficiency (IQE) enhancement of GaN/AlGaN multiple quantum wells (MQWs) emitting at similar to 350 nm was achieved via a step quantum well (QW) structure design. The MQW structures were grown on AlGaN/AlN/sapphire templates by metal-organic chemical vapor deposition (MOCVD). High resolution x-ray diffraction (HR-XRD) and scanning transmission electron microscopy (STEM) were performed, showing sharp interface of the MQWs. Weak beam dark field imaging was conducted, indicating a similar dislocation density of the investigated MQWs samples. The IQE of GaN/AlGaN MQWs was estimated by temperature dependent photoluminescence (TDPL). An IQE enhancement of about two times was observed for the GaN/AlGaN step QW structure, compared with conventional QW structure. Based on the theoretical calculation, this IQE enhancement was attributed to the suppressed polarization-induced field, and thus the improved electron-hole wave-function overlap in the step QW.
International Nuclear Information System (INIS)
Li Di; Wang Geng; Chen Yang; Li Lin; Shrivastav, Gaurav; Oak, Stimit; Tasch, Al; Banerjee, Sanjay; Obradovic, Borna
2001-01-01
A physically-based three-dimensional Monte Carlo simulator has been developed within UT-MARLOWE, which is capable of simulating ion implantation into multi-material systems and arbitrary topography. Introducing the third dimension can result in a severe CPU time penalty. In order to minimize this penalty, a three-dimensional trajectory replication algorithm has been developed, implemented and verified. More than two orders of magnitude savings of CPU time have been observed. An unbalanced Octree structure was used to decompose three-dimensional structures. It effectively simplifies the structure, offers a good balance between modeling accuracy and computational efficiency, and allows arbitrary precision of mapping the Octree onto desired structure. Using the well-established and validated physical models in UT-MARLOWE 5.0, this simulator has been extensively verified by comparing the integrated one-dimensional simulation results with secondary ion mass spectroscopy (SIMS). Two options, the typical case and the worst scenario, have been selected to simulate ion implantation into poly-silicon under various scenarios using this simulator: implantation into a random, amorphous network, and implantation into the worst-case channeling condition, into (1 1 0) orientated wafers
Directory of Open Access Journals (Sweden)
Rafał Babilas
2017-05-01
Full Text Available The structure of a multicomponent metallic glass, Mg65Cu20Y10Ni5, was investigated by the combined methods of neutron diffraction (ND, reverse Monte Carlo modeling (RMC and high-resolution transmission electron microscopy (HRTEM. The RMC method, based on the results of ND measurements, was used to develop a realistic structure model of a quaternary alloy in a glassy state. The calculated model consists of a random packing structure of atoms in which some ordered regions can be indicated. The amorphous structure was also described by peak values of partial pair correlation functions and coordination numbers, which illustrated some types of cluster packing. The N = 9 clusters correspond to the tri-capped trigonal prisms, which are one of Bernal’s canonical clusters, and atomic clusters with N = 6 and N = 12 are suitable for octahedral and icosahedral atomic configurations. The nanocrystalline character of the alloy after annealing was also studied by HRTEM. The selected HRTEM images of the nanocrystalline regions were also processed by inverse Fourier transform analysis. The high-angle annular dark-ﬁeld (HAADF technique was used to determine phase separation in the studied glass after heat treatment. The HAADF mode allows for the observation of randomly distributed, dark contrast regions of about 4–6 nm. The interplanar spacing identified for the orthorhombic Mg2Cu crystalline phase is similar to the value of the first coordination shell radius from the short-range order.
Liang, Ying; Yang, Gen; Liu, Feng; Wang, Yugang
2016-01-07
Ionizing radiation threatens genome integrity by causing DNA damage. Monte Carlo simulation of the interaction of a radiation track structure with DNA provides a powerful tool for investigating the mechanisms of the biological effects. However, the more or less oversimplification of the indirect effect and the inadequate consideration of high-order chromatin structures in current models usually results in discrepancies between simulations and experiments, which undermine the predictive role of the models. Here we present a biophysical model taking into consideration factors that influence indirect effect to simulate radiation-induced DNA strand breaks in eukaryotic cells with high-order chromatin structures. The calculated yields of single-strand breaks and double-strand breaks (DSBs) for photons are in good agreement with the experimental measurements. The calculated yields of DSB for protons and α particles are consistent with simulations by the PARTRAC code, whereas an overestimation is seen compared with the experimental results. The simulated fragment size distributions for (60)Co γ irradiation and α particle irradiation are compared with the measurements accordingly. The excellent agreement with (60)Co irradiation validates our model in simulating photon irradiation. The general agreement found in α particle irradiation encourages model applicability in the high linear energy transfer range. Moreover, we demonstrate the importance of chromatin high-order structures in shaping the spectrum of initial damage.
International Nuclear Information System (INIS)
Liang, Ying; Yang, Gen; Liu, Feng; Wang, Yugang
2016-01-01
Ionizing radiation threatens genome integrity by causing DNA damage. Monte Carlo simulation of the interaction of a radiation track structure with DNA provides a powerful tool for investigating the mechanisms of the biological effects. However, the more or less oversimplification of the indirect effect and the inadequate consideration of high-order chromatin structures in current models usually results in discrepancies between simulations and experiments, which undermine the predictive role of the models. Here we present a biophysical model taking into consideration factors that influence indirect effect to simulate radiation-induced DNA strand breaks in eukaryotic cells with high-order chromatin structures. The calculated yields of single-strand breaks and double-strand breaks (DSBs) for photons are in good agreement with the experimental measurements. The calculated yields of DSB for protons and α particles are consistent with simulations by the PARTRAC code, whereas an overestimation is seen compared with the experimental results. The simulated fragment size distributions for 60 Co γ irradiation and α particle irradiation are compared with the measurements accordingly. The excellent agreement with 60 Co irradiation validates our model in simulating photon irradiation. The general agreement found in α particle irradiation encourages model applicability in the high linear energy transfer range. Moreover, we demonstrate the importance of chromatin high-order structures in shaping the spectrum of initial damage. (paper)
Structure and agency in development-induced forced migration: the case of Brazil’s Belo Monte Dam
2017-01-01
This paper examines how structure and agency interact to shape forced migration outcomes. Specifically, I ask how structural factors such as compensation policies as well as social, financial, and human capital may either foster or constrain migration aspirations and capabilities. I use longitudinal, semi-structured interview data to study forced migration among farmers displaced by the Belo Monte Dam in the Brazilian Amazon. Results from baseline interviews indicate that nearly all community members aspired to purchase rural land in the region and maintain livelihoods as cacao farmers or cattle ranchers. Constraints limiting the ability to attain aspirations included strict requirements on land titles for properties, delays in receiving compensation, rising land prices, and the lack of power to negotiate for better compensation. Despite these constraints, most migrants succeeded in attaining aspirations, as they were able to mobilize resources such as social networks, financial capital, skills, and knowledge. These findings highlight the importance of considering the relationship between structure and agency within forced migration research. I conclude by discussing how the findings may inform resettlement policies for future cases of development- or environment-induced forced migration. PMID:28298745
Simulation of x-rays in refractive structure by the Monte Carlo method using the supercomputer SKIF
International Nuclear Information System (INIS)
Yaskevich, Yu.R.; Kravchenko, O.I.; Soroka, I.I.; Chembrovskij, A.G.; Kolesnik, A.S.; Serikova, N.V.; Petrov, P.V.; Kol'chevskij, N.N.
2013-01-01
Software 'Xray-SKIF' for the simulation of the X-rays in refractive structures by the Monte-Carlo method using the supercomputer SKIF BSU are developed. The program generates a large number of rays propagated from a source to the refractive structure. The ray trajectory under assumption of geometrical optics is calculated. Absorption is calculated for each ray inside of refractive structure. Dynamic arrays are used for results of calculation rays parameters, its restore the X-ray field distributions very fast at different position of detector. It was found that increasing the number of processors leads to proportional decreasing of calculation time: simulation of 10 8 X-rays using supercomputer with the number of processors from 1 to 30 run-times equal 3 hours and 6 minutes, respectively. 10 9 X-rays are calculated by software 'Xray-SKIF' which allows to reconstruct the X-ray field after refractive structure with a special resolution of 1 micron. (authors)
Event-phase-space structure: an alternative to quantum logic
International Nuclear Information System (INIS)
Guz, W.
1980-01-01
The main aim of this paper is to examine two new possibilities in the axiomatic foundations of quantum mechanics: first, the possibility of introducing a non-symmetric transition probability between pure states, and second, showing that the concept of orthocomplementation in the logic of events is unnecessary and of secondary importance. Presented here is an axiomatic scheme, which does not involve the concept of orthocomplementation and yet has all the advantages of the well-known quantum logic axiomatics, because the generalised logic of events admits an extension, which is a complete orthocomplemented orthomodular lattice with the covering law holding in it. (author)
Valley-chiral quantum Hall state in graphene superlattice structure
Tian, H. Y.; Tao, W. W.; Wang, J.; Cui, Y. H.; Xu, N.; Huang, B. B.; Luo, G. X.; Hao, Y. H.
2016-05-01
We theoretically investigate the quantum Hall effect in a graphene superlattice (GS) system, in which the two valleys of graphene are coupled together. In the presence of a perpendicular magnetic field, an ordinary quantum Hall effect is found with the sequence σxy=ν e^2/h(ν=0,+/-1,+/-2,\\cdots) . At the zeroth Hall platform, a valley-chiral Hall state stemming from the single K or K' valley is found and it is localized only on one sample boundary contributing to the longitudinal conductance but not to the Hall conductivity. Our findings may shed light on the graphene-based valleytronics applications.
The significance of classical structures in quantum theories
International Nuclear Information System (INIS)
Lowe, M.J.
1978-09-01
The implications for the quantum theory of the presence of non-linear classical solutions of the equations of motion are investigated in various model systems under the headings: (1) Canonical quantisation of the soliton in lambdaphi 4 theory in two dimensions. (2) Bound for soliton masses in two dimensional field theories. (3) The canonical quantisation of a soliton like solution in the non-linear schrodinger equation. (4) The significance of the instanton classical solution in a quantum mechanical system. (U.K.)
Localized polarons and doorway vibrons in finite quantum structures
Czech Academy of Sciences Publication Activity Database
Fehske, H.; Wellein, G.; Loos, Jan; Bishop, A. R.
2008-01-01
Roč. 77, č. 8 (2008), 085117/1-085117/6 ISSN 1098-0121 Institutional research plan: CEZ:AV0Z10100521 Keywords : quantum dots * electron - phonon interaction * polarons Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 3.322, year: 2008
Quantum state propagation in linear photonic bandgap structures
Czech Academy of Sciences Publication Activity Database
Severini, S.; Tricca, S.; Sibilia, C.; Peřina, Jan
2004-01-01
Roč. 6, - (2004), s. 110-114 ISSN 1464-4266 R&D Projects: GA MŠk LN00A015 Institutional research plan: CEZ:AV0Z1010921 Keywords : photonic crystals * coupled mode theory * decoherence * quantum states propagation Subject RIV: BH - Optics, Masers, Lasers Impact factor: 1.746, year: 2004
Application of quantum Darwinism to a structured environment
Pleasance, Graeme; Garraway, Barry M.
2017-12-01
Quantum Darwinism extends the traditional formalism of decoherence to explain the emergence of classicality in a quantum universe. A classical description emerges when the environment tends to redundantly acquire information about the pointer states of an open system. In light of recent interest, we apply the theoretical tools of the framework to a qubit coupled with many bosonic subenvironments. We examine the degree to which the same classical information is encoded across collections of (i) complete subenvironments and (ii) residual "pseudomode" components of each subenvironment, the conception of which provides a dynamic representation of the reservoir memory. Overall, significant redundancy of information is found as a typical result of the decoherence process. However, by examining its decomposition in terms of classical and quantum correlations, we discover classical information to be nonredundant in both cases i and ii. Moreover, with the full collection of pseudomodes, certain dynamical regimes realize opposite effects, where either the total classical or quantum correlations predominantly decay over time. Finally, when the dynamics are non-Markovian, we find that redundant information is suppressed in line with information backflow to the qubit. By quantifying redundancy, we concretely show it to act as a witness to non-Markovianity in the same way as the trace distance does for nondivisible dynamical maps.
The structure of states and maps in quantum theory
Indian Academy of Sciences (India)
In classical theory, the statistical state space of a two-state system is a closed line segment ... state space of of a d-level quantum system has such a simple geometry as that of a sphere. ..... positive map cannot represent any physical process.
Croteau, T; Bertram, A K; Patey, G N
2008-10-30
Grand canonical Monte Carlo calculations are used to determine water adsorption and structure on defect-free kaolinite surfaces as a function of relative humidity at 235 K. This information is then used to gain insight into ice nucleation on kaolinite surfaces. Results for both the SPC/E and TIP5P-E water models are compared and demonstrate that the Al-surface [(001) plane] and both protonated and unprotonated edges [(100) plane] strongly adsorb at atmospherically relevant relative humidities. Adsorption on the Al-surface exhibits properties of a first-order process with evidence of collective behavior, whereas adsorption on the edges is essentially continuous and appears dominated by strong water lattice interactions. For the protonated and unprotonated edges no structure that matches hexagonal ice is observed. For the Al-surface some of the water molecules formed hexagonal rings. However, the a o lattice parameter for these rings is significantly different from the corresponding constant for hexagonal ice ( Ih). A misfit strain of 14.0% is calculated between the hexagonal pattern of water adsorbed on the Al-surface and the basal plane of ice Ih. Hence, the ring structures that form on the Al-surface are not expected to be good building-blocks for ice nucleation due to the large misfit strain.
Fine structure and optical pumping of spins in individual semiconductor quantum dots
Bracker, Allan S.; Gammon, Daniel; Korenev, Vladimir L.
2008-11-01
We review spin properties of semiconductor quantum dots and their effect on optical spectra. Photoluminescence and other types of spectroscopy are used to probe neutral and charged excitons in individual quantum dots with high spectral and spatial resolution. Spectral fine structure and polarization reveal how quantum dot spins interact with each other and with their environment. By taking advantage of the selectivity of optical selection rules and spin relaxation, optical spin pumping of the ground state electron and nuclear spins is achieved. Through such mechanisms, light can be used to process spins for use as a carrier of information.
Fine structure and optical pumping of spins in individual semiconductor quantum dots
International Nuclear Information System (INIS)
Bracker, Allan S; Gammon, Daniel; Korenev, Vladimir L
2008-01-01
We review spin properties of semiconductor quantum dots and their effect on optical spectra. Photoluminescence and other types of spectroscopy are used to probe neutral and charged excitons in individual quantum dots with high spectral and spatial resolution. Spectral fine structure and polarization reveal how quantum dot spins interact with each other and with their environment. By taking advantage of the selectivity of optical selection rules and spin relaxation, optical spin pumping of the ground state electron and nuclear spins is achieved. Through such mechanisms, light can be used to process spins for use as a carrier of information
Tomography and Purification of the Temporal-Mode Structure of Quantum Light
Ansari, Vahid; Donohue, John M.; Allgaier, Markus; Sansoni, Linda; Brecht, Benjamin; Roslund, Jonathan; Treps, Nicolas; Harder, Georg; Silberhorn, Christine
2018-05-01
High-dimensional quantum information processing promises capabilities beyond the current state of the art, but addressing individual information-carrying modes presents a significant experimental challenge. Here we demonstrate effective high-dimensional operations in the time-frequency domain of nonclassical light. We generate heralded photons with tailored temporal-mode structures through the pulse shaping of a broadband parametric down-conversion pump. We then implement a quantum pulse gate, enabled by dispersion-engineered sum-frequency generation, to project onto programmable temporal modes, reconstructing the quantum state in seven dimensions. We also manipulate the time-frequency structure by selectively removing temporal modes, explicitly demonstrating the effectiveness of engineered nonlinear processes for the mode-selective manipulation of quantum states.
Atomic physics. Introduction to quantum physics and structure of the atomic system. 2. ed.
International Nuclear Information System (INIS)
Cagnac, Bernard; Pebay-Peyroula, J.-C.
1975-01-01
This lecture is intended for providing experimental foundations to the basic principles of quantum mechanics, from descriptions of some characteristic experiments which emphasize the limitations of the classical theory. The basic laws that govern the internal structure of atomic systems are exposed (waves and photons, the planetary model and principal quantum number, and the spatial classification of kinetic momenta and magnetic moments). Experimental studies presently in progress are reviewed and their aims are outlined [fr
From structure to spectra. Tight-binding theory of InGaAs quantum dots
International Nuclear Information System (INIS)
Goldmann, Elias
2014-01-01
Self-assembled semiconductor quantum dots have raised considerable interest in the last decades due to a multitude of possible applications ranging from carrier storage to light emitters, lasers and future quantum communication devices. Quantum dots offer unique electronic and photonic properties due to the three-dimensional confinement of charge carriers and the coupling to a quasi-continuum of wetting layer and barrier states. In this work we investigate the electronic structure of In x Ga 1-x As quantum dots embedded in GaAs, considering realistic quantum dot geometries and Indium concentrations. We utilize a next-neighbour sp 3 s * tight-binding model for the calculation of electronic single-particle energies and wave functions bound in the nanostructure and account for strain arising from lattice mismatch of the constituent materials atomistically. With the calculated single-particle wave functions we derive Coulomb matrix elements and include them into a configuration interaction treatment, yielding many-particle states and energies of the interacting many-carrier system. Also from the tight-binding single-particle wave functions we derive dipole transition strengths to obtain optical quantum dot emission and absorption spectra with Fermi's golden rule. Excitonic fine-structure splittings are obtained, which play an important role for future quantum cryptography and quantum communication devices for entanglement swapping or quantum repeating. For light emission suited for long-range quantum-crypted fiber communication InAs quantum dots are embedded in an In x Ga 1-x As strain-reducing layer, shifting the emission wavelength into telecom low-absorption windows. We investigate the influence of the strain-reducing layer Indium concentration on the excitonic finestructure splitting. The fine-structure splitting is found to saturate and, in some cases, even reduce with strain-reducing layer Indium concentration, a result being counterintuitively. Our result
From structure to spectra. Tight-binding theory of InGaAs quantum dots
Energy Technology Data Exchange (ETDEWEB)
Goldmann, Elias
2014-07-23
Self-assembled semiconductor quantum dots have raised considerable interest in the last decades due to a multitude of possible applications ranging from carrier storage to light emitters, lasers and future quantum communication devices. Quantum dots offer unique electronic and photonic properties due to the three-dimensional confinement of charge carriers and the coupling to a quasi-continuum of wetting layer and barrier states. In this work we investigate the electronic structure of In{sub x}Ga{sub 1-x}As quantum dots embedded in GaAs, considering realistic quantum dot geometries and Indium concentrations. We utilize a next-neighbour sp{sup 3}s{sup *} tight-binding model for the calculation of electronic single-particle energies and wave functions bound in the nanostructure and account for strain arising from lattice mismatch of the constituent materials atomistically. With the calculated single-particle wave functions we derive Coulomb matrix elements and include them into a configuration interaction treatment, yielding many-particle states and energies of the interacting many-carrier system. Also from the tight-binding single-particle wave functions we derive dipole transition strengths to obtain optical quantum dot emission and absorption spectra with Fermi's golden rule. Excitonic fine-structure splittings are obtained, which play an important role for future quantum cryptography and quantum communication devices for entanglement swapping or quantum repeating. For light emission suited for long-range quantum-crypted fiber communication InAs quantum dots are embedded in an In{sub x}Ga{sub 1-x}As strain-reducing layer, shifting the emission wavelength into telecom low-absorption windows. We investigate the influence of the strain-reducing layer Indium concentration on the excitonic finestructure splitting. The fine-structure splitting is found to saturate and, in some cases, even reduce with strain-reducing layer Indium concentration, a result being
Structural Control of InP/ZnS Core/Shell Quantum Dots Enables High-quality White LEDs.
Ganesh Kumar, Baskaran; Sadeghi, Sadra; Melikov, Rustamzhon; Mohammadi Aria, Mohammed; Bahmani Jalali, Houman; Ow-Yang, Cleva; Nizamoglu, Sedat
2018-05-30
Herein, we demonstrate that the structural and optical control of InP-based quantum dots can lead to high-performance LEDs. Zinc sulphide (ZnS) shells passivate the InP quantum dot core and increase the quantum yield in green-emitting quantum dots by 13-fold and red-emitting quantum dots by 8-fold. The optimised quantum dots are integrated in the liquid-state to eliminate aggregation induced emission quenching and we fabricated white LEDs with warm, neutral, and cool white appearance by the down-conversion mechanism. The quantum dot-functionalized white LEDs achieve luminous efficiency up to 14.7 lm/W and colour-rendering index up to 80. The structural and optical control of InP/ZnS core/shell quantum dots enable 23-fold enhancement in luminous efficiency of white LEDs compared to ones containing only QDs of InP core. © 2018 IOP Publishing Ltd.
Ligand-assisted fabrication, structure, and luminescence properties of Fe:ZnSe quantum dots
International Nuclear Information System (INIS)
Xie, Ruishi; Zhang, Xingquan; Liu, Haifeng
2014-01-01
Highlights: • A green route is developed for synthesis of water-soluble and fluorescent Fe:ZnSe quantum dots. • Tunable luminescence intensity can be realized with different ligand-to-Zn molar ratios. • The obtained quantum dots are in the so-called “quantum confinement regime”. -- Abstract: Here, we report a synthetic route for highly emissive Fe:ZnSe quantum dots in aqueous media using the mercaptoacetic acid ligand as stabilizing agent. The structural, morphological, componential, and optical properties of the resulting quantum dots were explored by the X-ray diffraction, transmission electron microscopy, energy-dispersive X-ray spectroscopy, inductively coupled plasma mass spectrometry, X-ray photoelectron spectroscopy, Fourier transform infrared spectroscopy, photoluminescence and UV–visible absorption spectroscopies. The average crystallite size was calculated to be about ca., 4.0 nm using the Scherrer equation, which correlates well with the value obtained from the transmission electron microscopy analysis. The obtained water-soluble Fe:ZnSe quantum dots in the so-called “quantum confinement regime” are spherical shaped, possess the cubic sphalerite crystal structure, and exhibit tunable luminescence properties. The presence of mercaptoacetic acid on the surface of Fe:ZnSe quantum dots was confirmed by the Fourier transform infrared spectroscopy measurements. As the ligand/Zn molar ratio increases from 1.3 to 2.8, there is little shift in the absorption peak of the Fe:ZnSe sample, indicating that the particle size of the obtained quantum dots is not changed during the synthetic process. The photoluminescence quantum yield of the as-prepared water-soluble Fe:ZnSe quantum dots can be up to 39%. The molar ratio of ligand-to-Zn plays a crucial role in determining the final luminescence properties of the resulting quantum dots, and the maximum PL intensity appears as the ligand-to-Zn molar ratio is 2.2. In addition, the underlying mechanism for
Optical and Micro-Structural Characterization of MBE Grown Indium Gallium Nitride Polar Quantum Dots
El Afandy, Rami
2011-07-07
Gallium nitride and related materials have ushered in scientific and technological breakthrough for lighting, mass data storage and high power electronic applications. These III-nitride materials have found their niche in blue light emitting diodes and blue laser diodes. Despite the current development, there are still technological problems that still impede the performance of such devices. Three-dimensional nanostructures are proposed to improve the electrical and thermal properties of III-nitride optical devices. This thesis consolidates the characterization results and unveils the unique physical properties of polar indium gallium nitride quantum dots grown by molecular beam epitaxy technique. In this thesis, a theoretical overview of the physical, structural and optical properties of polar III-nitrides quantum dots will be presented. Particular emphasis will be given to properties that distinguish truncated-pyramidal III-nitride quantum dots from other III-V semiconductor based quantum dots. The optical properties of indium gallium nitride quantum dots are mainly dominated by large polarization fields, as well as quantum confinement effects. Hence, the experimental investigations for such quantum dots require performing bandgap calculations taking into account the internal strain fields, polarization fields and confinement effects. The experiments conducted in this investigation involved the transmission electron microscopy and x-ray diffraction as well as photoluminescence spectroscopy. The analysis of the temperature dependence and excitation power dependence of the PL spectra sheds light on the carrier dynamics within the quantum dots, and its underlying wetting layer. A further analysis shows that indium gallium nitride quantum dots through three-dimensional confinements are able to prevent the electronic carriers from getting thermalized into defects which grants III-nitrides quantum dot based light emitting diodes superior thermally induced optical
Ligand-assisted fabrication, structure, and luminescence properties of Fe:ZnSe quantum dots
Energy Technology Data Exchange (ETDEWEB)
Xie, Ruishi, E-mail: rxie@foxmail.com; Zhang, Xingquan; Liu, Haifeng
2014-03-15
Highlights: • A green route is developed for synthesis of water-soluble and fluorescent Fe:ZnSe quantum dots. • Tunable luminescence intensity can be realized with different ligand-to-Zn molar ratios. • The obtained quantum dots are in the so-called “quantum confinement regime”. -- Abstract: Here, we report a synthetic route for highly emissive Fe:ZnSe quantum dots in aqueous media using the mercaptoacetic acid ligand as stabilizing agent. The structural, morphological, componential, and optical properties of the resulting quantum dots were explored by the X-ray diffraction, transmission electron microscopy, energy-dispersive X-ray spectroscopy, inductively coupled plasma mass spectrometry, X-ray photoelectron spectroscopy, Fourier transform infrared spectroscopy, photoluminescence and UV–visible absorption spectroscopies. The average crystallite size was calculated to be about ca., 4.0 nm using the Scherrer equation, which correlates well with the value obtained from the transmission electron microscopy analysis. The obtained water-soluble Fe:ZnSe quantum dots in the so-called “quantum confinement regime” are spherical shaped, possess the cubic sphalerite crystal structure, and exhibit tunable luminescence properties. The presence of mercaptoacetic acid on the surface of Fe:ZnSe quantum dots was confirmed by the Fourier transform infrared spectroscopy measurements. As the ligand/Zn molar ratio increases from 1.3 to 2.8, there is little shift in the absorption peak of the Fe:ZnSe sample, indicating that the particle size of the obtained quantum dots is not changed during the synthetic process. The photoluminescence quantum yield of the as-prepared water-soluble Fe:ZnSe quantum dots can be up to 39%. The molar ratio of ligand-to-Zn plays a crucial role in determining the final luminescence properties of the resulting quantum dots, and the maximum PL intensity appears as the ligand-to-Zn molar ratio is 2.2. In addition, the underlying mechanism for
Spin-related transport phenomena in HgTe-based quantum well structures
International Nuclear Information System (INIS)
Koenig, Markus
2007-12-01
Within the scope of this thesis, spin related transport phenomena have been investigated in HgTe/Hg 0.3 Cd 0.7 Te quantum well structures. In our experiments, the existence of the quantum spin Hall (QSH) state was successfully demonstrated for the first time and the presented results provide clear evidence for the charge transport properties of the QSH state. Our experiments provide the first direct observation of the Aharonov-Casher (AC) effect in semiconductor structures. In conclusion, HgTe quantum well structures have proven to be an excellent template for studying spin-related transport phenomena: The QSH relies on the peculiar band structure of the material and the existence of both the spin Hall effect and the AC effect is a consequence of the substantial spin-orbit interaction. (orig.)
Spin-related transport phenomena in HgTe-based quantum well structures
Energy Technology Data Exchange (ETDEWEB)
Koenig, Markus
2007-12-15
Within the scope of this thesis, spin related transport phenomena have been investigated in HgTe/Hg{sub 0.3}Cd{sub 0.7}Te quantum well structures. In our experiments, the existence of the quantum spin Hall (QSH) state was successfully demonstrated for the first time and the presented results provide clear evidence for the charge transport properties of the QSH state. Our experiments provide the first direct observation of the Aharonov-Casher (AC) effect in semiconductor structures. In conclusion, HgTe quantum well structures have proven to be an excellent template for studying spin-related transport phenomena: The QSH relies on the peculiar band structure of the material and the existence of both the spin Hall effect and the AC effect is a consequence of the substantial spin-orbit interaction. (orig.)
Structural characterization of CdSe/ZnS quantum dots using medium energy ion scattering
Sortica, M. A.; Grande, P. L.; Radtke, C.; Almeida, L. G.; Debastiani, R.; Dias, J. F.; Hentz, A.
2012-07-01
In the present work, we have analyzed CdSe/ZnS core-shell quantum dots by medium energy ion scattering (MEIS), which is a powerful technique to explore the synthesis, formation, stability, and elemental distribution of such core-shell structures, along with other auxiliary analytical techniques. By comparing different quantum-dot structural models spectra with the experimental MEIS data, we were able to obtain some sample structural information. We found that, despite the well known non stoichiometric Cd:Se ratio, the core is stoichiometric, and there is an excess of cadmium distributed in the shell.
Subband structure comparison between n- and p- type double delta-doped Ga As quantum wells
International Nuclear Information System (INIS)
Rodriguez V, I.; Gaggero S, L.M.
2004-01-01
We compute the electron level structure (n-type) and the hole subband structure (p-type) of double -doped GaAs (DDD) quantum wells, considering exchange effects. The Thomas-Fermi (TF), and Thomas-Fermi-Dirac (TFD) approximations have been applied in order to describe the bending of the conduction and valence band, respectively. The electron and the hole subband structure study indicates that exchange effects are more important in p-type DDD quantum wells than in n-type DDD Also our results agree with the experimental data available. (Author) 33 refs., 2 tabs., 5 figs
Instanton geometry and quantum A∞ structure on the elliptic curve
International Nuclear Information System (INIS)
Herbst, M.; Lerche, W.; Nemeschansky, D.
2006-03-01
We first determine and then study the complete set of non-vanishing A-model correlation functions associated with the 'long-diagonal branes' on the elliptic curve. We verify that they satisfy the relevant A ∞ consistency relations at both classical and quantum levels. In particular we find that the A ∞ relation for the annulus provides a reconstruction of annulus instantons out of disk instantons. We note in passing that the naive application of the Cardy-constraint does not hold for our correlators, confirming expectations. Moreover, we analyze various analytical properties of the correlators, including instanton flops and the mixing of correlators with different numbers of legs under monodromy. The classical and quantum A ∞ relations turn out to be compatible with such homotopy transformations. They lead to a non-invariance of the effective action under modular transformations, unless compensated by suitable contact terms which amount to redefinitions of the tachyon fields. (orig.)
THE QUANTUM-WELL STRUCTURES OF SELF ELECTROOPTIC-EFFECT DEVICES AND GALLIUM-ARSENIDE
Directory of Open Access Journals (Sweden)
Mustafa TEMİZ
1996-02-01
Full Text Available Multiple quantum-well (MQW electroabsorptive self electro optic-effect devices (SEEDs are being extensively studied for use in optical switching and computing. The self electro-optic-effect devices which has quantum-well structures is a new optoelectronic technology with capability to obtain both optical inputs and outputs for Gallium-Arsenide/Aluminum Gallium-Arsenide (GaAs/AlGaAs electronic circuits. The optical inputs and outputs are based on quantum-well absorptive properties. These quantum-well structures consist of many thin layers of semiconductors materials of GaAs/AlGaAs which have emerged some important directions recently. The most important advance in the physics of these materials since the early days has been invention of the heterojunction structures which is based at present on GaAs technology. GaAs/AlGaAs structures present some important advantages to relevant band gap and index of refraction which allow to form the quantum-well structures and also to make semiconductor lasers, dedectors and waveguide optical switches.
Efficiency studies on semipolar GaInN-GaN quantum well structures
Energy Technology Data Exchange (ETDEWEB)
Scholz, Ferdinand; Meisch, Tobias; Elkhouly, Karim [Institute of Optoelectronics, Ulm University (Germany)
2016-12-15
In order to clarify the reasons for the fairly poor electroluminescence (EL) performance of semipolar LED structures grown on patterned sapphire wafers, we have analyzed both, pure photoluminescence (PL) test structures without doping only containing 5 GaInN quantum wells and full EL test structures, all emitting at a wavelength of about 510 nm. Evaluating the PL intensity over a wide range of temperatures and excitation powers, we conclude that such quantum wells possess a fairly large internal quantum efficiency of about 20%. However, on EL test structures containing nominally the same quantum wells, we obtained an optical output power of only about 150μW at an applied current of 20 mA. This may be due partly to some thermal destruction of the quantum wells by the overgrowth with p-GaN. Even more important seems to be the not yet finally optimized p-doping of these structures. (copyright 2016 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)
Fixed point structure of quenched, planar quantum electrodynamics
International Nuclear Information System (INIS)
Love, S.T.
1986-07-01
Gauge theories exhibiting a hierarchy of fermion mass scales may contain a pseudo-Nambu-Boldstone boson of spontaneously broken scale invariance. The relation between scale and chiral symmetry breaking is studied analytically in quenched, planar quantum electrodynamics in four dimensions. The model possesses a novel nonperturbative ultraviolet fixed point governing its strong coupling phase which requires the mixing of four fermion operators. 12 refs
Structure of AgxNa1-xPO3 glasses by neutron diffraction and reverse Monte Carlo modelling
International Nuclear Information System (INIS)
Hall, Andreas; Swenson, Jan; Karlsson, Christian; Adams, Stefan; Bowron, Daniel T
2007-01-01
We have performed structural studies of mixed mobile ion phosphate glasses Ag x Na 1-x PO 3 using diffraction experiments and reverse Monte Carlo simulations. This glass system is particularly interesting as a model system for investigations of the mixed mobile ion effect, due to its anomalously low magnitude in the system. As for previously studied mixed alkali phosphate glasses, with a much more pronounced mixed mobile ion effect, we find no substantial structural alterations of the phosphorous-oxygen network and the local coordination of the mobile cations. Furthermore, the mobile Ag + and Na + ions are randomly mixed with no detectable preference for either similar or dissimilar pairs of cations. However, in contrast to mixed mobile ion systems with a very pronounced mixed mobile ion effect, the two types of mobile ions have, in this case, very similar local environments. For all the studied glass compositions the average Ag-O and Na-O distances in the first coordination shell are determined to be 2.5 ± 0.1 and 2.5 ± 0.1 A, and the corresponding average coordination numbers are approximately 3.2 and 3.7, respectively. The similar local coordinations of the two types of mobile ions suggests that the energy mismatch for a Na + ion to occupy a site that previously has been occupied by a Ag + ion (and vice versa) is low, and that this low energy mismatch is responsible for the anomalously weak mixed mobile ion effect
Microscopic structure of liquid 1-1-1-2-tetrafluoroethane (R134a) from Monte Carlo simulation.
Do, Hainam; Wheatley, Richard J; Hirst, Jonathan D
2010-10-28
1-1-1-2-tetrafluoroethane (R134a) is one of the most commonly used refrigerants. Its thermophysical properties are important for evaluating the performance of refrigeration cycles. These can be obtained via computer simulation, with an insight into the microscopic structure of the liquid, which is not accessible to experiment. In this paper, vapour-liquid equilibrium properties of R134a and its liquid microscopic structure are investigated using coupled-decoupled configurational-bias Monte Carlo simulation in the Gibbs ensemble, with a recent potential [J. Phys. Chem. B 2009, 113, 178]. We find that the simulations agree well with the experimental data, except at the vicinity of the critical region. Liquid R134a packs like liquid argon, with a coordination number in the first solvation shell of 12 at 260 K. The nearest neighbours prefer to be localized in three different spaces around the central molecule, in such a manner that the dipole moments are in a parallel alignment. Analysis of the pair interaction energy shows clear association of R134a molecules, but no evidence for C-HF type hydrogen bonding is found. The above findings should be of relevance to a broad range of fluoroalkanes.
International Nuclear Information System (INIS)
Lee, Kai-Yan; Fung, Chi-Hang Fred; Chau, H F
2013-01-01
We investigate the necessary and sufficient condition for a convex cone of positive semidefinite operators to be fixed by a unital quantum operation ϕ acting on finite-dimensional quantum states. By reducing this problem to the problem of simultaneous diagonalization of the Kraus operators associated with ϕ, we can completely characterize the kinds of quantum states that are fixed by ϕ. Our work has several applications. It gives a simple proof of the structural characterization of a unital quantum operation that acts on finite-dimensional quantum states—a result not explicitly mentioned in earlier studies. It also provides a necessary and sufficient condition for determining what kind of measurement statistics is preserved by a unital quantum operation. Finally, our result clarifies and extends the work of Størmer by giving a proof of a reduction theorem on the unassisted and entanglement-assisted classical capacities, coherent information, and minimal output Renyi entropy of a unital channel acting on a finite-dimensional quantum state. (paper)
The Bravyi-Kitaev transformation for quantum computation of electronic structure
Seeley, Jacob T.; Richard, Martin J.; Love, Peter J.
2012-12-01
Quantum simulation is an important application of future quantum computers with applications in quantum chemistry, condensed matter, and beyond. Quantum simulation of fermionic systems presents a specific challenge. The Jordan-Wigner transformation allows for representation of a fermionic operator by O(n) qubit operations. Here, we develop an alternative method of simulating fermions with qubits, first proposed by Bravyi and Kitaev [Ann. Phys. 298, 210 (2002), 10.1006/aphy.2002.6254; e-print arXiv:quant-ph/0003137v2], that reduces the simulation cost to O(log n) qubit operations for one fermionic operation. We apply this new Bravyi-Kitaev transformation to the task of simulating quantum chemical Hamiltonians, and give a detailed example for the simplest possible case of molecular hydrogen in a minimal basis. We show that the quantum circuit for simulating a single Trotter time step of the Bravyi-Kitaev derived Hamiltonian for H2 requires fewer gate applications than the equivalent circuit derived from the Jordan-Wigner transformation. Since the scaling of the Bravyi-Kitaev method is asymptotically better than the Jordan-Wigner method, this result for molecular hydrogen in a minimal basis demonstrates the superior efficiency of the Bravyi-Kitaev method for all quantum computations of electronic structure.
Scarani, Valerio
1998-01-01
The aim of this thesis was to explain what quantum computing is. The information for the thesis was gathered from books, scientific publications, and news articles. The analysis of the information revealed that quantum computing can be broken down to three areas: theories behind quantum computing explaining the structure of a quantum computer, known quantum algorithms, and the actual physical realizations of a quantum computer. The thesis reveals that moving from classical memor...
Mean field simulation for Monte Carlo integration
Del Moral, Pierre
2013-01-01
In the last three decades, there has been a dramatic increase in the use of interacting particle methods as a powerful tool in real-world applications of Monte Carlo simulation in computational physics, population biology, computer sciences, and statistical machine learning. Ideally suited to parallel and distributed computation, these advanced particle algorithms include nonlinear interacting jump diffusions; quantum, diffusion, and resampled Monte Carlo methods; Feynman-Kac particle models; genetic and evolutionary algorithms; sequential Monte Carlo methods; adaptive and interacting Marko
International Nuclear Information System (INIS)
Sobey, A.J.; Blake, J.I.R.; Shenoi, R.A.
2013-01-01
Composite materials are often utilised for their high strength to weight ratio, excellent corrosion resistance, etc. but are also characterised by variabilities and uncertainties in their mechanical properties owing to the material make-up, process and fabrication techniques. It is essential that modelling techniques continue to be developed to take account of these variabilities and uncertainties and as more complicated structures are developed it is important to have rapid assessment methods to determine the reliability of these structures. Grillage analysis methods have been previously used for assessment of tophat stiffened composite structures using simple failure criteria. As new criteria are introduced, such as by the World Wide Failure Exercise, the response of more complex topologies must be introduced. This paper therefore assesses the reliability of composite grillages using Navier grillage method incorporating up to date failure criteria. An example, taken from boatbuilding, is used to show the results of using these more complex assessment methods showing that it is of high importance to use the correct assessment criteria.
Spinor-electron wave guided modes in coupled quantum wells structures by solving the Dirac equation
International Nuclear Information System (INIS)
Linares, Jesus; Nistal, Maria C.
2009-01-01
A quantum analysis based on the Dirac equation of the propagation of spinor-electron waves in coupled quantum wells, or equivalently coupled electron waveguides, is presented. The complete optical wave equations for Spin-Up (SU) and Spin-Down (SD) spinor-electron waves in these electron guides couplers are derived from the Dirac equation. The relativistic amplitudes and dispersion equations of the spinor-electron wave-guided modes in a planar quantum coupler formed by two coupled quantum wells, or equivalently by two coupled slab electron waveguides, are exactly derived. The main outcomes related to the spinor modal structure, such as the breaking of the non-relativistic degenerate spin states, the appearance of phase shifts associated with the spin polarization and so on, are shown.
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.
Determination of the transmission coefficients for quantum structures using FDTD method.
Peng, Yangyang; Wang, Xiaoying; Sui, Wenquan
2011-12-01
The purpose of this work is to develop a simple method to incorporate quantum effect in traditional finite-difference time-domain (FDTD) simulators. Witch could make it possible to co-simulate systems include quantum structures and traditional components. In this paper, tunneling transmission coefficient is calculated by solving time-domain Schrödinger equation with a developed FDTD technique, called FDTD-S method. To validate the feasibility of the method, a simple resonant tunneling diode (RTD) structure model has been simulated using the proposed method. The good agreement between the numerical and analytical results proves its accuracy. The effectness and accuracy of this approach makes it a potential method for analysis and design of hybrid systems includes quantum structures and traditional components.
Exact Monte Carlo for molecules
International Nuclear Information System (INIS)
Lester, W.A. Jr.; Reynolds, P.J.
1985-03-01
A brief summary of the fixed-node quantum Monte Carlo method is presented. Results obtained for binding energies, the classical barrier height for H + H 2 , and the singlet-triplet splitting in methylene are presented and discussed. 17 refs
Correlated Coulomb drag in capacitively coupled quantum-dot structures
DEFF Research Database (Denmark)
Kaasbjerg, Kristen; Jauho, Antti-Pekka
2016-01-01
We study theoretically Coulomb drag in capacitively coupled quantum dots (CQDs) -- a biasdriven dot coupled to an unbiased dot where transport is due to Coulomb mediated energy transfer drag. To this end, we introduce a master-equation approach which accounts for higher-order tunneling (cotunneling......) processes as well as energy-dependent lead couplings, and identify a mesoscopic Coulomb drag mechanism driven by nonlocal multi-electron cotunneling processes. Our theory establishes the conditions for a nonzero drag as well as the direction of the drag current in terms of microscopic system parameters...... on Coulomb drag in CQD systems....
Continuous-variable quantum teleportation in bosonic structured environments
Energy Technology Data Exchange (ETDEWEB)
He Guangqiang; Zhang Jingtao; Zhu Jun; Zeng Guihua [State Key Laboratory of Advanced Optical Communication Systems and Networks, Department of Electronic Engineering, Shanghai Jiaotong University, Shanghai 200240 (China)
2011-09-15
The effects of dynamics of continuous-variable entanglement under the various kinds of environments on quantum teleportation are quantitatively investigated. Only under assumption of the weak system-reservoir interaction, the evolution of teleportation fidelity is analytically derived and is numerically plotted in terms of environment parameters including reservoir temperature and its spectral density, without Markovian and rotating wave approximations. We find that the fidelity of teleportation is a monotonically decreasing function for Markovian interaction in Ohmic-like environments, while it oscillates for non-Markovian ones. According to the dynamical laws of teleportation, teleportation with better performances can be implemented by selecting the appropriate time.
Lessons from classical gravity about the quantum structure of spacetime
International Nuclear Information System (INIS)
Padmanabhan, Thanu
2011-01-01
I present the theoretical evidence which suggests that gravity is an emergent phenomenon like gas dynamics or elasticity with the gravitational field equations having the same status as, say, the equations of fluid dynamics/elasticity. This paradigm views a wide class of gravitational theories - including Einstein's theory - as describing the thermodynamic limit of the statistical mechanics of 'atoms of spacetime'. Strong internal evidence in favour of such a point of view is presented using the classical features of the gravitational theories with just one quantum mechanical input, viz. the existence of Davies-Unruh temperature of horizons. I discuss several conceptual ingredients of this approach.
Protein structure refinement using a quantum mechanics-based chemical shielding predictor
DEFF Research Database (Denmark)
Bratholm, Lars Andersen; Jensen, Jan Halborg
2017-01-01
The accurate prediction of protein chemical shifts using a quantum mechanics (QM)-based method has been the subject of intense research for more than 20 years but so far empirical methods for chemical shift prediction have proven more accurate. In this paper we show that a QM-based predictor...... of a protein backbone and CB chemical shifts (ProCS15, PeerJ, 2016, 3, e1344) is of comparable accuracy to empirical chemical shift predictors after chemical shift-based structural refinement that removes small structural errors. We present a method by which quantum chemistry based predictions of isotropic...
Evaluation of quantum-chemical methods of radiolysis stability for macromolecular structures
International Nuclear Information System (INIS)
Postolache, Cristian; Matei, Lidia
2005-01-01
The behavior of macromolecular structures in ionising fields was analyzed by quantum-chemical methods. In this study the primary radiolytic effect was analyzed using a two-step radiolytic mechanism: a) ionisation of molecule and spatial redistribution of atoms in order to reach a minimum value of energy, characteristic to the quantum state; b) neutralisation of the molecule by electron capture and its rapid dissociation into free radicals. Chemical bonds suspected to break are located in the distribution region of LUMO orbital and have minimal homolytic dissociation energies. Representative polymer structures (polyethylene, polypropylene, polystyrene, poly α and β polystyrene, polyisobutylene, polytetrafluoroethylene, poly methylsiloxanes) were analyzed. (authors)
Elafandy, Rami T.
2011-12-01
Comparison between indium rich (27%) InGaN/GaN quantum dots (QDs) and their underlying wetting layer (WL) is performed by means of optical and structural characterizations. With increasing temperature, micro-photoluminescence (μPL) study reveals the superior ability of QDs to prevent carrier thermalization to nearby traps compared to the two dimensional WL. Thus, explaining the higher internal quantum efficiency of the QD nanostructure compared to the higher dimensional WL. Structural characterization (X-ray diffraction (XRD)) and transmission electron microscopy (TEM)) reveal an increase in the QD indium content over the WL indium content which is due to strain induced drifts. © 2011 IEEE.
Energy Technology Data Exchange (ETDEWEB)
Brunetti, Antonio; Golosio, Bruno [Universita degli Studi di Sassari, Dipartimento di Scienze Politiche, Scienze della Comunicazione e Ingegneria dell' Informazione, Sassari (Italy); Melis, Maria Grazia [Universita degli Studi di Sassari, Dipartimento di Storia, Scienze dell' Uomo e della Formazione, Sassari (Italy); Mura, Stefania [Universita degli Studi di Sassari, Dipartimento di Agraria e Nucleo di Ricerca sulla Desertificazione, Sassari (Italy)
2014-11-08
X-ray fluorescence (XRF) is a well known nondestructive technique. It is also applied to multilayer characterization, due to its possibility of estimating both composition and thickness of the layers. Several kinds of cultural heritage samples can be considered as a complex multilayer, such as paintings or decorated objects or some types of metallic samples. Furthermore, they often have rough surfaces and this makes a precise determination of the structure and composition harder. The standard quantitative XRF approach does not take into account this aspect. In this paper, we propose a novel approach based on a combined use of X-ray measurements performed with a polychromatic beam and Monte Carlo simulations. All the information contained in an X-ray spectrum is used. This approach allows obtaining a very good estimation of the sample contents both in terms of chemical elements and material thickness, and in this sense, represents an improvement of the possibility of XRF measurements. Some examples will be examined and discussed. (orig.)
Sun, Dachuan; Guo, Hongxia
2012-08-09
Using Monte Carlo simulation methods, the effects of the comonomer sequence distribution on the interfacial properties (including interfacial tension, interfacial thickness, saturated interfacial area per copolymer, and bending modulus) and interfacial structures (including chain conformations and comonomer distributions of the simulated copolymers at the interfaces) of a ternary symmetric blend containing two immiscible homopolymers and one gradient copolymer are investigated. We find that copolymers with a larger composition gradient width have a broader comonomer distribution along the interface normal, and hence more pronouncedly enlarge the interfacial thickness and reduce the interfacial tension. Furthermore, the counteraction effect, which arises from the tendency of heterogeneous segments in gradient copolymers to phase separate and enter their miscible phases to reduce the local enthalpy, decreases the stretching of copolymers along the interface normal direction. As a result, copolymers with a larger width of gradient composition can occupy a larger interfacial area and form softer monolayers at saturation and are more efficient in facilitating the formation of bicontinuous microemulsions. Additionally, chain length ratio, segregation strength, and interactions between homopolymers and copolymers can alter the interfacial character of gradient copolymers. There exists a strong coupling between the comonomer sequence distribution, chain conformation, and interfacial properties. Especially, bending modulus is mainly determined by the complicated interplay of interfacial copolymer density and interfacial chain conformation.
International Nuclear Information System (INIS)
Brunetti, Antonio; Golosio, Bruno; Melis, Maria Grazia; Mura, Stefania
2015-01-01
X-ray fluorescence (XRF) is a well known nondestructive technique. It is also applied to multilayer characterization, due to its possibility of estimating both composition and thickness of the layers. Several kinds of cultural heritage samples can be considered as a complex multilayer, such as paintings or decorated objects or some types of metallic samples. Furthermore, they often have rough surfaces and this makes a precise determination of the structure and composition harder. The standard quantitative XRF approach does not take into account this aspect. In this paper, we propose a novel approach based on a combined use of X-ray measurements performed with a polychromatic beam and Monte Carlo simulations. All the information contained in an X-ray spectrum is used. This approach allows obtaining a very good estimation of the sample contents both in terms of chemical elements and material thickness, and in this sense, represents an improvement of the possibility of XRF measurements. Some examples will be examined and discussed. (orig.)
Ishizawa, Yoshiki; Dobashi, Suguru; Kadoya, Noriyuki; Ito, Kengo; Chiba, Takahito; Takayama, Yoshiki; Sato, Kiyokazu; Takeda, Ken
2018-05-17
An accurate source model of a medical linear accelerator is essential for Monte Carlo (MC) dose calculations. This study aims to propose an analytical photon source model based on particle transport in parameterized accelerator structures, focusing on a more realistic determination of linac photon spectra compared to existing approaches. We designed the primary and secondary photon sources based on the photons attenuated and scattered by a parameterized flattening filter. The primary photons were derived by attenuating bremsstrahlung photons based on the path length in the filter. Conversely, the secondary photons were derived from the decrement of the primary photons in the attenuation process. This design facilitates these sources to share the free parameters of the filter shape and be related to each other through the photon interaction in the filter. We introduced two other parameters of the primary photon source to describe the particle fluence in penumbral regions. All the parameters are optimized based on calculated dose curves in water using the pencil-beam-based algorithm. To verify the modeling accuracy, we compared the proposed model with the phase space data (PSD) of the Varian TrueBeam 6 and 15 MV accelerators in terms of the beam characteristics and the dose distributions. The EGS5 Monte Carlo code was used to calculate the dose distributions associated with the optimized model and reference PSD in a homogeneous water phantom and a heterogeneous lung phantom. We calculated the percentage of points passing 1D and 2D gamma analysis with 1%/1 mm criteria for the dose curves and lateral dose distributions, respectively. The optimized model accurately reproduced the spectral curves of the reference PSD both on- and off-axis. The depth dose and lateral dose profiles of the optimized model also showed good agreement with those of the reference PSD. The passing rates of the 1D gamma analysis with 1%/1 mm criteria between the model and PSD were 100% for 4
Buttingsrud, Bård; Ryeng, Einar; King, Ross D; Alsberg, Bjørn K
2006-06-01
The requirement of aligning each individual molecule in a data set severely limits the type of molecules which can be analysed with traditional structure activity relationship (SAR) methods. A method which solves this problem by using relations between objects is inductive logic programming (ILP). Another advantage of this methodology is its ability to include background knowledge as 1st-order logic. However, previous molecular ILP representations have not been effective in describing the electronic structure of molecules. We present a more unified and comprehensive representation based on Richard Bader's quantum topological atoms in molecules (AIM) theory where critical points in the electron density are connected through a network. AIM theory provides a wealth of chemical information about individual atoms and their bond connections enabling a more flexible and chemically relevant representation. To obtain even more relevant rules with higher coverage, we apply manual postprocessing and interpretation of ILP rules. We have tested the usefulness of the new representation in SAR modelling on classifying compounds of low/high mutagenicity and on a set of factor Xa inhibitors of high and low affinity.
Camp, Piet
1985-01-01
The 1984 Advanced Study Institute on "Electronic Structure, Dynamics and Quantum Structural Properties of Condensed Matter" took place at the Corsendonk Conference Center, close to the City of Antwerpen, from July 16 till 27, 1984. This NATO Advanced Study Institute was motivated by the research in my Institute, where, in 1971, a project was started on "ab-initio" phonon calculations in Silicon. I~ is my pleasure to thank several instances and people who made this ASI possible. First of all, the sponsor of the Institute, the NATO Scientific Committee. Next, the co-sponsors: Agfa-Gevaert, Bell Telephone Mfg. Co. N.V., C & A, Esso Belgium·, CDC Belgium, Janssens Pharmaceutica, Kredietbank and the Scientific Office of the U.S. Army. Special thanks are due to Dr. P. Van Camp and Drs. H. Nachtegaele, who, over several months, prepared the practical aspects of the ASI with the secretarial help of Mrs. R.-M. Vandekerkhof. I also like to. thank Mrs. M. Cuyvers who prepared and organized the subject and material ...
Quantum linear Boltzmann equation
International Nuclear Information System (INIS)
Vacchini, Bassano; Hornberger, Klaus
2009-01-01
We review the quantum version of the linear Boltzmann equation, which describes in a non-perturbative fashion, by means of scattering theory, how the quantum motion of a single test particle is affected by collisions with an ideal background gas. A heuristic derivation of this Lindblad master equation is presented, based on the requirement of translation-covariance and on the relation to the classical linear Boltzmann equation. After analyzing its general symmetry properties and the associated relaxation dynamics, we discuss a quantum Monte Carlo method for its numerical solution. We then review important limiting forms of the quantum linear Boltzmann equation, such as the case of quantum Brownian motion and pure collisional decoherence, as well as the application to matter wave optics. Finally, we point to the incorporation of quantum degeneracies and self-interactions in the gas by relating the equation to the dynamic structure factor of the ambient medium, and we provide an extension of the equation to include internal degrees of freedom.
Monte Carlo numerical study of lattice field theories
International Nuclear Information System (INIS)
Gan Cheekwan; Kim Seyong; Ohta, Shigemi
1997-01-01
The authors are interested in the exact first-principle calculations of quantum field theories which are indeed exact ones. For quantum chromodynamics (QCD) at low energy scale, a nonperturbation method is needed, and the only known such method is the lattice method. The path integral can be evaluated by putting a system on a finite 4-dimensional volume and discretizing space time continuum into finite points, lattice. The continuum limit is taken by making the lattice infinitely fine. For evaluating such a finite-dimensional integral, the Monte Carlo numerical estimation of the path integral can be obtained. The calculation of light hadron mass in quenched lattice QCD with staggered quarks, 3-dimensional Thirring model calculation and the development of self-test Monte Carlo method have been carried out by using the RIKEN supercomputer. The motivation of this study, lattice QCD formulation, continuum limit, Monte Carlo update, hadron propagator, light hadron mass, auto-correlation and source size dependence are described on lattice QCD. The phase structure of the 3-dimensional Thirring model for a small 8 3 lattice has been mapped. The discussion on self-test Monte Carlo method is described again. (K.I.)
Controlled release of stored pulses in a double-quantum-well structure
International Nuclear Information System (INIS)
Carreno, F; Anton, M A
2009-01-01
We show that an asymmetric double-quantum-well structure can operate as an optical memory. The double quantum wells are modelled like an atomic ensemble of four-level atoms in the Λ-V-type configuration with vacuum-induced coherence arising from resonant tunnelling through the ultra-thin potential energy barrier between the wells. A weak quantum field connects the ground level with the two upper levels and an auxiliary classical control field connects the intermediate level with the upper levels. The quantum field can be mapped into two channels. One channel results from the adiabatic change of the control field which maps the incoming quantum field into the coherence of the two lower levels like in a Λ-type atomic ensemble. The other channel results from the mapping of the quantum field into a combination of coherences between the two upper levels and the ground level, and it is allowed by the adiabatic change of the upper level splitting via an external voltage. The possibility of releasing multiple pulses from the medium resulting from the existence of a non-evolving component of the two-channel memory is shown. A physical picture has been developed providing an explanation of the performance of the device.
International Nuclear Information System (INIS)
Li, Ming; Kang, Zhan; Huang, Xiaobo
2015-01-01
Hydrogen is clean, sustainable, and renewable, thus is viewed as promising energy carrier. However, its industrial utilization is greatly hampered by the lack of effective hydrogen storage and release method. Carbon nanotubes (CNTs) were viewed as one of the potential hydrogen containers, but it has been proved that pure CNTs cannot attain the desired target capacity of hydrogen storage. In this paper, we present a numerical study on the material-driven and structure-driven hydrogen adsorption of 3D silicon networks and propose a deformation-driven hydrogen desorption approach based on molecular simulations. Two types of 3D nanostructures, silicon nanotube-network (Si-NN) and silicon film-network (Si-FN), are first investigated in terms of hydrogen adsorption and desorption capacity with grand canonical Monte Carlo simulations. It is revealed that the hydrogen storage capacity is determined by the lithium doping ratio and geometrical parameters, and the maximum hydrogen uptake can be achieved by a 3D nanostructure with optimal configuration and doping ratio obtained through design optimization technique. For hydrogen desorption, a mechanical-deformation-driven-hydrogen-release approach is proposed. Compared with temperature/pressure change-induced hydrogen desorption method, the proposed approach is so effective that nearly complete hydrogen desorption can be achieved by Si-FN nanostructures under sufficient compression but without structural failure observed. The approach is also reversible since the mechanical deformation in Si-FN nanostructures can be elastically recovered, which suggests a good reusability. This study may shed light on the mechanism of hydrogen adsorption and desorption and thus provide useful guidance toward engineering design of microstructural hydrogen (or other gas) adsorption materials
Enhanced Emission of Quantum System in Si-Ge Nanolayer Structure.
Huang, Zhong-Mei; Huang, Wei-Qi; Dong, Tai-Ge; Wang, Gang; Wu, Xue-Ke
2016-12-01
It is very interesting that the enhanced peaks near 1150 and 1550 nm are observed in the photoluminescence (PL) spectra in the quantum system of Si-Ge nanolayer structure, which have the emission characteristics of a three-level system with quantum dots (QDs) pumping and emission of quasi-direct-gap band, in our experiment. In the preparing process of Si-Ge nanolayer structure by using a pulsed laser deposition method, it is discovered that the nanocrystals of Si and Ge grow in the (100) and (111) directions after annealing or electron beam irradiation. The enhanced PL peaks with multi-longitudinal-mode are measured at room temperature in the super-lattice of Si-Ge nanolayer quantum system on SOI.
Sebastianelli, Francesco; Xu, Minzhong; Bačić, Zlatko
2008-12-01
We report diffusion Monte Carlo (DMC) calculations of the quantum translation-rotation (T-R) dynamics of one to five para-H2 (p-H2) and ortho-D2 (o-D2) molecules inside the large hexakaidecahedral (51264) cage of the structure II clathrate hydrate, which was taken to be rigid. These calculations provide a quantitative description of the size evolution of the ground-state properties, energetics, and the vibrationally averaged geometries, of small (p-H2)n and (o-D2)n clusters, n=1-5, in nanoconfinement. The zero-point energy (ZPE) of the T-R motions rises steeply with the cluster size, reaching 74% of the potential well depth for the caged (p-H2)4. At low temperatures, the rapid increase of the cluster ZPE as a function of n is the main factor that limits the occupancy of the large cage to at most four H2 or D2 molecules, in agreement with experiments. Our DMC results concerning the vibrationally averaged spatial distribution of four D2 molecules, their mean distance from the cage center, the D2-D2 separation, and the specific orientation and localization of the tetrahedral (D2)4 cluster relative to the framework of the large cage, agree very well with the low-temperature neutron diffraction experiments involving the large cage with the quadruple D2 occupancy.
Bauer, Sven; Sichkovskyi, Vitalii; Reithmaier, Johann Peter
2018-06-01
InP based lattice matched tunnel injection structures consisting of a InGaAs quantum well, InAlGaAs barrier and InAs quantum dots designed to emit at 1.55 μ m were grown by molecular beam epitaxy and investigated by photoluminescence spectroscopy and atomic force microscopy. The strong influence of quantum well and barrier thicknesses on the samples emission properties at low and room temperatures was investigated. The phenomenon of a decreased photoluminescence linewidth of tunnel injection structures compared to a reference InAs quantum dots sample could be explained by the selection of the emitting dots through the tunneling process. Morphological investigations have not revealed any effect of the injector well on the dot formation and their size distribution. The optimum TI structure design could be defined.
Correlated Coulomb Drag in Capacitively Coupled Quantum-Dot Structures.
Kaasbjerg, Kristen; Jauho, Antti-Pekka
2016-05-13
We study theoretically Coulomb drag in capacitively coupled quantum dots (CQDs)-a bias-driven dot coupled to an unbiased dot where transport is due to Coulomb mediated energy transfer drag. To this end, we introduce a master-equation approach that accounts for higher-order tunneling (cotunneling) processes as well as energy-dependent lead couplings, and identify a mesoscopic Coulomb drag mechanism driven by nonlocal multielectron cotunneling processes. Our theory establishes the conditions for a nonzero drag as well as the direction of the drag current in terms of microscopic system parameters. Interestingly, the direction of the drag current is not determined by the drive current, but by an interplay between the energy-dependent lead couplings. Studying the drag mechanism in a graphene-based CQD heterostructure, we show that the predictions of our theory are consistent with recent experiments on Coulomb drag in CQD systems.
Quantum chemical prediction of antennae structures in lanthanide complexes
International Nuclear Information System (INIS)
Ottonelli, M.; Musso, G.F.; Rizzo, F.; Dellepiane, G.; Porzio, W.; Destri, S.
2008-01-01
In this paper the quantum chemical semiempirical procedure recently proposed by us to predict ground- and excited-state geometries of lanthanide complexes, the pseudo coordination centre method (PCC), is preliminarily compared with the semiempirical sparkle model for the calculation of lanthanide complexes (SMLC). Contrary to the SMLC method, where the rare-earth ion is replaced by a reparameterized sparkle atom, in our approach we replace it with a metal ion which is already present in the chosen semiempirical parameterization. This implies that in the optimization of the geometry of the complexes a different weight is implicitly given to the complex region including the rare-earth ion and its neighbour atoms with respect to the region of the ligands aggregate. As a consequence our approach is expected to reproduce better than the SMLC one the geometry of the ligands aggregate embedded in the complex, while the contrary happens for the coordination distances
Diffusion Monte Carlo approach versus adiabatic computation for local Hamiltonians
Bringewatt, Jacob; Dorland, William; Jordan, Stephen P.; Mink, Alan
2018-02-01
Most research regarding quantum adiabatic optimization has focused on stoquastic Hamiltonians, whose ground states can be expressed with only real non-negative amplitudes and thus for whom destructive interference is not manifest. This raises the question of whether classical Monte Carlo algorithms can efficiently simulate quantum adiabatic optimization with stoquastic Hamiltonians. Recent results have given counterexamples in which path-integral and diffusion Monte Carlo fail to do so. However, most adiabatic optimization algorithms, such as for solving MAX-k -SAT problems, use k -local Hamiltonians, whereas our previous counterexample for diffusion Monte Carlo involved n -body interactions. Here we present a 6-local counterexample which demonstrates that even for these local Hamiltonians there are cases where diffusion Monte Carlo cannot efficiently simulate quantum adiabatic optimization. Furthermore, we perform empirical testing of diffusion Monte Carlo on a standard well-studied class of permutation-symmetric tunneling problems and similarly find large advantages for quantum optimization over diffusion Monte Carlo.
New View on Quantum Gravity:. Micro-Structure of Spacetime and Origin of the Universe
Hu, B. L.
2008-04-01
It is generally agreed that the primary goal of quantum gravity is to find the microscopic structure of spacetime. However, for the last half a century the cardinal principle upheld by most general relativists has been to find ways to quantize Einstein's general theory of relativity, a theory which has proven to be highly successful in describing the macroscopic structure of spacetime we live in today. A tacit assumption in this existing paradigm is that doing so will yield the micro-structures of spacetime. We challenge this supposition and present a different view. If general relativity is an effective theory valid only at the long wavelength and low energy limits, and the metric and connection forms are collective variables, then quantizing a classical theory such as general relativity valid in the macroscopic domain is unlikely to yield a theory of the microscopic structures of spacetime. To uncover the microscopic structures one needs to find ways to unravel the underlying microscopic structures from observed macroscopic phenomena rather than naively quantizing the macroscopic variables, two very different paradigms. This task is similar to deducing the molecular constituents or even their quantum features from hydrodynamics or universalities of microscopic theories from critical phenomena. The macro to micro road poses a new and perhaps more difficult challenge to the next generation of theorists, phenomenologists and experimentalists in quantum gravity. Here we need to address issues at the quantum-classical and micro-macro interfaces familiar in mesoscopic physics, focusing on quantum fluctuations and correlations, coarse-graining and backreaction, and adopt ideas of nonequilibrium statistical mechanics and techniques from quantum field theory to explore theories built upon general relativity in a `bottom-up' approach or a `grass-root' road to quantum gravity. This view also provides us with a natural resolution towards the `Origin of the Universe' issue
International Nuclear Information System (INIS)
Brown, F.B.
1981-01-01
Examination of the global algorithms and local kernels of conventional general-purpose Monte Carlo codes shows that multigroup Monte Carlo methods have sufficient structure to permit efficient vectorization. A structured multigroup Monte Carlo algorithm for vector computers is developed in which many particle events are treated at once on a cell-by-cell basis. Vectorization of kernels for tracking and variance reduction is described, and a new method for discrete sampling is developed to facilitate the vectorization of collision analysis. To demonstrate the potential of the new method, a vectorized Monte Carlo code for multigroup radiation transport analysis was developed. This code incorporates many features of conventional general-purpose production codes, including general geometry, splitting and Russian roulette, survival biasing, variance estimation via batching, a number of cutoffs, and generalized tallies of collision, tracklength, and surface crossing estimators with response functions. Predictions of vectorized performance characteristics for the CYBER-205 were made using emulated coding and a dynamic model of vector instruction timing. Computation rates were examined for a variety of test problems to determine sensitivities to batch size and vector lengths. Significant speedups are predicted for even a few hundred particles per batch, and asymptotic speedups by about 40 over equivalent Amdahl 470V/8 scalar codes arepredicted for a few thousand particles per batch. The principal conclusion is that vectorization of a general-purpose multigroup Monte Carlo code is well worth the significant effort required for stylized coding and major algorithmic changes
DEFF Research Database (Denmark)
Christensen, Anders Steen; Linnet, Troels Emtekær; Borg, Mikael
2013-01-01
We present the ProCS method for the rapid and accurate prediction of protein backbone amide proton chemical shifts - sensitive probes of the geometry of key hydrogen bonds that determine protein structure. ProCS is parameterized against quantum mechanical (QM) calculations and reproduces high level...
International Nuclear Information System (INIS)
Helgesen, P.
1992-04-01
In this work the author investigate the subband nature of multiple quantum well structures by photoconductance spectroscopy, optical absorption measurements and tunneling experiments. Both interband and intraband transitions have been studied. The work is aimed at making an infrared detector using wide band gap semiconductors. 14 refs
Quantum probability, choice in large worlds, and the statistical structure of reality.
Ross, Don; Ladyman, James
2013-06-01
Classical probability models of incentive response are inadequate in "large worlds," where the dimensions of relative risk and the dimensions of similarity in outcome comparisons typically differ. Quantum probability models for choice in large worlds may be motivated pragmatically - there is no third theory - or metaphysically: statistical processing in the brain adapts to the true scale-relative structure of the universe.
DEFF Research Database (Denmark)
Dery, H.; Tromborg, Bjarne; Eisenstein, G.
2003-01-01
We describe carrier-carrier scattering dynamics in an inverted quantum well structure including the nonparabolic nature of the valance band. A solution of the semiconductor Bloch equations yields strong evidence to a large change in the temporal evolution of the carrier distributions compared to ...
Exact diagonalization study of domain structures in integer filling factor quantum Hall ferromagnets
Czech Academy of Sciences Publication Activity Database
Rezayi, E. H.; Jungwirth, Tomáš; MacDonald, A. H.; Haldane, F. D. M.
2003-01-01
Roč. 67, č. 20 (2003), s. 201305-1 - 201305-4 ISSN 0163-1829 R&D Projects: GA ČR GA202/01/0754 Institutional research plan: CEZ:AV0Z1010914 Keywords : domain structure * integer filling factor * quantum Hall ferromagnets Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 2.962, year: 2003
Absence of quantized energy-states local diffusion in semiconductor quantum-dash structures
Tan, Cheeloon
2010-01-01
We present an analysis of InAs/InAlGaAs/InP quantum-dash structures utilizing different degrees of postgrowth-lattice-disordering. The observation of digital transitions among quantized states discards the origins of multiple excited states from a single group of dash ensembles.
Computer simulation of mixed classical-quantum systems
International Nuclear Information System (INIS)
Kalia, R.K.; Vashishta, P.
1988-11-01
We briefly review three important methods that are currently used in the simulation of mixed systems. Two of these techniques, path integral Monte Carlo or molecular dynamics and dynamical simulated annealing, have the limitation that they can only describe the structural properties in the ground state. The third so-called quantum molecular dynamics (QMD) method can provide not only the static properties but also the real-time dynamics of a quantum particle at finite temperatures. 10 refs
International Nuclear Information System (INIS)
Martemyanova, Julia A; Ivanov, Victor A; Paul, Wolfgang
2014-01-01
We study conformational properties of a single multiblock copolymer chain consisting of flexible and semiflexible blocks. Monomer units of different blocks are equivalent in the sense of the volume interaction potential, but the intramolecular bending potential between successive bonds along the chain is different. We consider a single flexible-semiflexible regular multiblock copolymer chain with equal content of flexible and semiflexible units and vary the length of the blocks and the stiffness parameter. We perform flat histogram type Monte Carlo simulations based on the Wang-Landau approach and employ the bond fluctuation lattice model. We present here our data on different non-trivial globular morphologies which we have obtained in our model for different values of the block length and the stiffness parameter. We demonstrate that the collapse can occur in one or in two stages depending on the values of both these parameters and discuss the role of the inhomogeneity of intraglobular distributions of monomer units of both flexible and semiflexible blocks. For short block length and/or large stiffness the collapse occurs in two stages, because it goes through intermediate (meta-)stable structures, like a dumbbell shaped conformation. In such conformations the semiflexible blocks form a cylinder-like core, and the flexible blocks form two domains at both ends of such a cylinder. For long block length and/or small stiffness the collapse occurs in one stage, and in typical conformations the flexible blocks form a spherical core of a globule while the semiflexible blocks are located on the surface and wrap around this core.
International Nuclear Information System (INIS)
Dowdell, S; Paganetti, H; Schuemann, J; Greilich, S; Zimmerman, F; Evans, C
2014-01-01
Purpose: To report on the efforts funded by the AAPM seed funding grant to develop the basis for fluorescent nuclear track detector (FNTD) based radiobiological experiments in combination with dedicated Monte Carlo simulations (MCS) on the nanometer scale. Methods: Two confocal microscopes were utilized in this study. Two FNTD samples were used to find the optimal microscope settings, one FNTD irradiated with 11.1 MeV/u Gold ions and one irradiated with 428.77 MeV/u Carbon ions. The first sample provided a brightly luminescent central track while the latter is used to test the capabilities to observe secondary electrons. MCS were performed using TOPAS beta9 version, layered on top of Geant4.9.6p02. Two sets of simulations were performed, one with the Geant4-DNA physics list and approximating the FNTDs by water, a second set using the Penelope physics list in a water-approximated FNTD and a aluminum-oxide FNTD. Results: Within the first half of the funding period, we have successfully established readout capabilities of FNTDs at our institute. Due to technical limitations, our microscope setup is significantly different from the approach implemented at the DKFZ, Germany. However, we can clearly reconstruct Carbon tracks in 3D with electron track resolution of 200 nm. A second microscope with superior readout capabilities will be tested in the second half of the funding period, we expect an improvement in signal to background ratio with the same the resolution.We have successfully simulated tracks in FNTDs. The more accurate Geant4-DNA track simulations can be used to reconstruct the track energy from the size and brightness of the observed tracks. Conclusion: We have achieved the goals set in the seed funding proposal: the setup of FNTD readout and simulation capabilities. We will work on improving the readout resolution to validate our MCS track structures down to the nanometer scales
Arjunan, V; Thillai Govindaraja, S; Jose, Sujin P; Mohan, S
2014-07-15
The Fourier transform infrared and FT-Raman spectra of 2-benzothiazole acetonitrile (BTAN) have been recorded in the range 4000-450 and 4000-100 cm(-1) respectively. The conformational analysis of the compound has been carried out to obtain the stable geometry of the compound. The complete vibrational assignment and analysis of the fundamental modes of the compound are carried out using the experimental FTIR and FT-Raman data and quantum chemical studies. The experimental vibrational frequencies are compared with the wavenumbers derived theoretically by B3LYP gradient calculations employing the standard 6-31G(**), high level 6-311++G(**) and cc-pVTZ basis sets. The structural parameters, thermodynamic properties and vibrational frequencies of the normal modes obtained from the B3LYP methods are in good agreement with the experimental data. The (1)H (400 MHz; CDCl3) and (13)C (100 MHz;CDCl3) nuclear magnetic resonance (NMR) spectra are also recorded. The electronic properties, the energies of the highest occupied and lowest unoccupied molecular orbitals are measured by DFT approach. The kinetic stability of the molecule has been determined from the frontier molecular orbital energy gap. The charges of the atoms and the structure-chemical reactivity relations of the compound are determined by its chemical potential, global hardness, global softness, electronegativity, electrophilicity and local reactivity descriptors by conceptual DFT methods. The non-linear optical properties of the compound have been discussed by measuring the polarisability and hyperpolarisability tensors. Copyright © 2014 Elsevier B.V. All rights reserved.
Quantum group structure and local fields in the algebraic approach to 2D gravity
Schnittger, Jens
1994-01-01
This review contains a summary of work by J.-L. Gervais and the author on the operator approach to 2d gravity. Special emphasis is placed on the construction of local observables -the Liouville exponentials and the Liouville field itself - and the underlying algebra of chiral vertex operators. The double quantum group structure arising from the presence of two screening charges is discussed and the generalized algebra and field operators are derived. In the last part, we show that our construction gives rise to a natural definition of a quantum tau function, which is a noncommutative version of the classical group-theoretic representation of the Liouville fields by Leznov and Saveliev.
Exciton polaritons and their one-dimensional localization in disordered structure with quantum wells
International Nuclear Information System (INIS)
Kosobukin, V.A.
2003-01-01
The Anderson light localization theory by disordered ultrathin layers (quantum wells), uniform in lateral directions and featuring intrinsic optical resonances, is presented. A model of the layers with delta-function resonance dielectric polarization is suggested for solution of the multiple scattering problem. Allowance made for interlayer disorder, one- and two-phoron characteristics of electromagnetic transfer, i.e. average energy density and the length of the Anderson light localization were calculated in analytical form. It is shown that in disordered structure average electromagnetic field is propagated as polaritons formed due to excessive emission of excitons between the quantum wells [ru
Ware, M. E.; Stinaff, E. A.; Gammon, D.; Doty, M. F.; Bracker, A. S.; Gershoni, D.; Korenev, V. L.; Bădescu, Ş. C.; Lyanda-Geller, Y.; Reinecke, T. L.
2005-10-01
We report polarized photoluminescence excitation spectroscopy of the negative trion in single charge-tunable InAs/GaAs quantum dots. The spectrum exhibits a p-shell resonance with polarized fine structure arising from the direct excitation of the electron spin triplet states. The energy splitting arises from the axially symmetric electron-hole exchange interaction. The magnitude and sign of the polarization are understood from the spin character of the triplet states and a small amount of quantum dot asymmetry, which mixes the wave functions through asymmetric e-e and e-h exchange interactions.
International Nuclear Information System (INIS)
Wang Hongmei; Xu Huaizhe; Zhang Yafei
2005-01-01
A few of mistakes made in transfer matrix method of Airy functions in previous literatures have been identified and corrected in this work. By using our improved transfer matrix method of Airy functions, quasi-bound level dependence upon carrier effective masses, bias, well width, barrier width and height has been investigated systematically for several biased/unbiased double/triple-barrier quantum well structures. Its validity and accuracy has been proved by comparisons with other currently used techniques. It is shown that our improved transfer matrix method of Airy functions is more promising for evaluating and designing intra-band transition far-infrared detectors and quantum cascade lasers
Eternal inflation and the quantum birth of cosmic structure
Energy Technology Data Exchange (ETDEWEB)
Leon, Gabriel [Universidad Nacional de La Plata, Grupo de Astrofisica, Relatividad y Cosmologia, Facultad de Ciencias Astronomicas y Geofisicas, La Plata (Argentina); Universidad de Buenos Aires, Ciudad Universitaria-Pab. I, Departamento de Fisica, Facultad de Ciencias Exactas y Naturales, Buenos Aires (Argentina)
2017-10-15
We consider the eternal inflation scenario of the slow-roll/chaotic type with the additional element of an objective collapse of the wave function. The incorporation of this new agent to the traditional inflationary setting might represent a possible solution to the quantum measurement problem during inflation, a subject that has not reached a consensus among the community. Specifically, it could provide an explanation for the generation of the primordial anisotropies and inhomogeneities, starting from a perfectly symmetric background and invoking symmetric dynamics. We adopt the continuous spontaneous localization model, in the context of inflation, as the dynamical reduction mechanism that generates the primordial inhomogeneities. Furthermore, when enforcing the objective reduction mechanism, the condition for eternal inflation can be bypassed. In particular, the collapse mechanism incites the wave function, corresponding to the inflaton, to localize itself around the zero mode of the field. Then the zero mode will evolve essentially unperturbed, driving inflation to an end in any region of the Universe where inflation occurred. Also, our approach achieves a primordial spectrum with an amplitude and shape consistent with the one that best fits the observational data. (orig.)
Which causal structures might support a quantum-classical gap?
Pienaar, Jacques
2017-04-01
A causal scenario is a graph that describes the cause and effect relationships between all relevant variables in an experiment. A scenario is deemed ‘not interesting’ if there is no device-independent way to distinguish the predictions of classical physics from any generalised probabilistic theory (including quantum mechanics). Conversely, an interesting scenario is one in which there exists a gap between the predictions of different operational probabilistic theories, as occurs for example in Bell-type experiments. Henson, Lal and Pusey (HLP) recently proposed a sufficient condition for a causal scenario to not be interesting. In this paper we supplement their analysis with some new techniques and results. We first show that existing graphical techniques due to Evans can be used to confirm by inspection that many graphs are interesting without having to explicitly search for inequality violations. For three exceptional cases—the graphs numbered \\#15,16,20 in HLP—we show that there exist non-Shannon type entropic inequalities that imply these graphs are interesting. In doing so, we find that existing methods of entropic inequalities can be greatly enhanced by conditioning on the specific values of certain variables.
Structure and applications of point form relativistic quantum mechanics
International Nuclear Information System (INIS)
Klink, W.H.
2003-01-01
The framework of point form relativistic quantum mechanics is used to construct mass and current operators for hadronic systems with finite degree of freedom. For the point form all of the interactions are in the four-momentum operator and, since Lorentz transformations are kinematic, the theory is manifestly covariant. In the Bakamjian-Thomas version of the point form the four-momentum operator is written as a product of the four-velocity operator and mass operator, where the mass operator is the sum of free and interacting mass operators. Interacting mass operators can be constructed from vertices, matrix elements of local field operators evaluated at the space-time point zero, where the states are eigenstates of the four-velocity. Applications include the study of the spectra and widths of vector mesons, viewed as bound states of quark-antiquark pairs. Besides mass operators, current operators are needed to compute form factors. Form factors are matrix elements of current operators on mass operator eigenstates and are often calculated with one-body current operators (in the point form this is called the point form spectator approximation); but in a properly relativistic theory there must also be many-body current operators. Minimal currents needed to satisfy current conservation in the presence of hadronic interactions (called dynamically determined currents) are shown to be easily calculated in the point form. (author)
Optical and structural properties of MOVPE-grown GaInSb/GaSb quantum wells
Energy Technology Data Exchange (ETDEWEB)
Wagener, Viera, E-mail: viera.wagener@nmmu.ac.z [Physics Department, Nelson Mandela Metropolitan University, PO Box 77000, Port Elizabeth 6031 (South Africa); Olivier, E.J.; Botha, J.R. [Physics Department, Nelson Mandela Metropolitan University, PO Box 77000, Port Elizabeth 6031 (South Africa)
2009-12-15
This paper reports on the optical and structural properties of strained type-I Ga{sub 1-x}In{sub x}Sb quantum wells embedded in GaSb from a metal-organic vapour phase epitaxial growth perspective. Photoluminescence measurements and transmission electron microscopy were used to evaluate the effect of the growth temperature on the quality of Ga{sub 1-x}In{sub x}Sb strained layers with varied alloy compositions and thicknesses. Although the various factors contributing to the overall quality of the strained layers are difficult to separate, the quantum well characteristics are significantly altered by the growth temperature. Despite the high growth rates (approx2 nm/s), quantum wells grown at 607 deg. C display photoluminescence emissions with full-width at half-maximum of 3.5-5.0 meV for an indium solid content (x) up to 0.15.
Black-hole horizons in modified spacetime structures arising from canonical quantum gravity
International Nuclear Information System (INIS)
Bojowald, Martin; Paily, George M; Reyes, Juan D; Tibrewala, Rakesh
2011-01-01
Several properties of canonical quantum gravity modify spacetime structures, sometimes to the degree that no effective line elements exist to describe the geometry. An analysis of solutions, for instance in the context of black holes, then requires new insights. In this paper, standard definitions of horizons in spherical symmetry are first reformulated canonically, and then evaluated for solutions of equations and constraints modified by inverse-triad corrections of loop quantum gravity. When possible, a spacetime analysis is performed which reveals a mass threshold for black holes and small changes to Hawking radiation. For more general conclusions, canonical perturbation theory is developed to second order to include back-reaction from matter. The results shed light on the questions of whether renormalization of Newton's constant or other modifications of horizon conditions should be taken into account in computations of black-hole entropy in loop quantum gravity.
Hot electron and real space transfer in double-quantum-well structures
International Nuclear Information System (INIS)
Okuno, Eiichi; Sawaki, Nobuhiko; Akasaki, Isamu; Kano, Hiroyuki; Hashimoto, Masafumi.
1991-01-01
The hot electron phenomena and real space transfer (RST) effect are studied in GaAs/AlGaAs double-quantum-well (DQW) structures, in which we have two kind of quantum wells with different widths. The drift velocity and the electron temperature at liquid helium temperature are investigated as a function of the external electric field applied parallel to the heterointerface. By increasing the field, the electron temperature rises and reaches a plateau in the intermediate region, followed by further rise in the high-field region. The appearance of the plateau is attributed to the RST effect between the two quantum wells. The threshold field for the appearance of the plateau is determined by the difference energy between the quantized levels in two wells. The energy loss rate as a function of the electron temperature indicates that the RST is assisted by LO phonon scattering. (author)
Optical and structural properties of MOVPE-grown GaInSb/GaSb quantum wells
International Nuclear Information System (INIS)
Wagener, Viera; Olivier, E.J.; Botha, J.R.
2009-01-01
This paper reports on the optical and structural properties of strained type-I Ga 1-x In x Sb quantum wells embedded in GaSb from a metal-organic vapour phase epitaxial growth perspective. Photoluminescence measurements and transmission electron microscopy were used to evaluate the effect of the growth temperature on the quality of Ga 1-x In x Sb strained layers with varied alloy compositions and thicknesses. Although the various factors contributing to the overall quality of the strained layers are difficult to separate, the quantum well characteristics are significantly altered by the growth temperature. Despite the high growth rates (∼2 nm/s), quantum wells grown at 607 deg. C display photoluminescence emissions with full-width at half-maximum of 3.5-5.0 meV for an indium solid content (x) up to 0.15.
Energy Technology Data Exchange (ETDEWEB)
Mousavi-Khoshdel, S. Morteza, E-mail: mmousavi@iust.ac.ir [Department of Chemistry, Iran University of Science and Technology, Tehran (Iran, Islamic Republic of); Jahanbakhsh-bonab, Parisa [Department of Chemistry, Iran University of Science and Technology, Tehran (Iran, Islamic Republic of); Targholi, Ehsan [Young Researchers and Elite Club, Abhar Branch, Islamic Azad University, Abhar (Iran, Islamic Republic of)
2016-10-07
Using DFT calculations, we study the structural parameters, electronic properties and quantum capacitance of N, B, and P-doped armchair carbon nanotubes (CNTs). Fermi level shifts towards conduction band and valence band in N- and B-doped CNTs, respectively. While in the case of P atom, despite having an extra valence electron than carbon, there is no shift in Fermi level. The results revealed from a symmetric capacitance enhancement in P-doped CNT and an asymmetric capacitance enhancement in B and N-doped CNTs. The greatest amount of quantum capacitance of N-doped (6, 6) CNT could be achieved at the concentration range of 0.1–0.15. - Highlights: • Exploration of variation in quantum capacitance of CNTs through doping N, B and P atoms. • Quantum capacitance of CNTs is sensitive to impurities entered in carbon nanotubes. • Maximum quantum capacitance of N-doped CNTs is achieved at the concentration range of 0.1–0.15.
The fine-structure constant before quantum mechanics
International Nuclear Information System (INIS)
Kragh, Helge
2003-01-01
This paper focuses on the early history of the fine-structure constant, largely the period until 1925. Contrary to what is generally assumed, speculations concerning the interdependence of the elementary electric charge and Planck's constant predated Arnold Sommerfeld's 1916 discussion of the dimensionless constant. This paper pays particular attention to a little known work from 1914 in which G N Lewis and E Q Adams derived what is effectively a numerical expression for the fine-structure constant
International Nuclear Information System (INIS)
Coletti, A.; Fiocco, G.
1980-01-01
Results of numerical experiments concerning the propagation and scattering of an optical beam through fog are reported. The experiments, which utilize a Monte Carlo simulation, are aimed at retrieving information on the characteristics of fogs and clouds and in particular on the absorption parameters, which are of primary importance in climate studies. (author)
Czech Academy of Sciences Publication Activity Database
Francis, Z.; Incerti, S.; Capra, R.; Mascialino, B.; Montarou, G.; Štěpán, Václav; Villagrasa, C.
2011-01-01
Roč. 69, č. 1 (2011), s. 220-226 ISSN 0969-8043 R&D Projects: GA MŠk OC09012 Institutional research plan: CEZ:AV0Z10480505 Keywords : Monte Carlo * Geant4 * Geant4 DNA * microdosimetry * cross sections Subject RIV: BO - Biophysics Impact factor: 1.172, year: 2011
Braided structure in 4-dimensional conformal quantum field theory
International Nuclear Information System (INIS)
Schroer, Bert
2001-03-01
Higher dimensional conformal QFT possesses an intersting braided structure which different from the d=1+1 models, is restricted to the timelike region and therefore easily escapes euclidean action methods. It lies behind the spectrum of anamalous which may be viewed as a kind of substitute for a missing particle interpretation in the presence of interactions. (author)
Strain distribution and band structure of InAs/GaAs quantum ring superlattice
Mughnetsyan, Vram; Kirakosyan, Albert
2017-12-01
The elastic strain distribution and the band structure of InAs/GaAs one-layer quantum ring superlattice with square symmetry has been considered in this work. The Green's function formalism based on the method of inclusions has been implied to calculate the components of the strain tensor, while the combination of Green's function method with the Fourier transformation to momentum space in Pikus-Bir Hamiltonian has been used for obtaining the miniband energy dispersion surfaces via the exact diagonalization procedure. The dependencies of the strain tensor components on spatial coordinates are compared with ones for single quantum ring and are in good agreement with previously obtained results for cylindrical quantum disks. It is shown that strain significantly affects the miniband structure of the superlattice and has contribution to the degeneracy lifting effect due to heavy hole-light hole coupling. The demonstrated method is simple and provides reasonable results for comparatively small Hamiltonian matrix. The obtained results may be useful for further investigation and construction of novel devices based on quantum ring superlattices.
Structure of the conversion laws in quantum integrable spin chains with short range interactions
International Nuclear Information System (INIS)
Grabowski, M.P.; Mathieu, P.
1995-01-01
The authors present a detailed analysis of the structure of the conservation laws in quantum integrable chains of the XYZ-type and in the Hubbard model. The essential tool for the former class of models is the boost operator, which provides a recursive way of calculating the integrals of motion. With its help, they establish the general form of the XYZ conserved charges in terms of simple polynomials in spin variables and derive recursion relations for the relative coefficients of these polynomials. Although these relations are difficult to solve in general, a subset of the coefficients can be determined. Moreover, for two submodels of the XYZ chain, namely the XXX and XY cases, all the charges can be calculated in closed form. Using this approach, the authors rederive the known expressions for the XY charges in a novel way. For the XXX case. a simple description of conserved charges is found in terms of a Catalan tree. This construction is generalized for the su(M) invariant integrable chain. They also investigate the circumstances permitting the existence of a recursive (ladder) operator in general quantum integrable systems. They indicate that a quantum ladder operator can be traced back to the presence of a Hamiltonian mastersymmetry of degree one in the classical continuous version of the model. In this way, quantum chains endowed with a recursive structure can be identified from the properties of their classical relatives. The authors also show that in the quantum continuous limits of the XYZ model, the ladder property of the boost operator disappears. For the Hubbard model they demonstrate the nonexistence of a ladder operator. Nevertheless, the general structure of the conserved charges is indicated, and the expression for the terms linear in the model's free parameter for all charges is derived in closed form. 62 refs., 4 figs
Hamm, Peter; Fanourgakis, George S.; Xantheas, Sotiris S.
2017-08-01
Nuclear quantum effects in liquid water have profound implications for several of its macroscopic properties related to the structure, dynamics, spectroscopy, and transport. Although several of water's macroscopic properties can be reproduced by classical descriptions of the nuclei using interaction potentials effectively parameterized for a narrow range of its phase diagram, a proper account of the nuclear quantum effects is required to ensure that the underlying molecular interactions are transferable across a wide temperature range covering different regions of that diagram. When performing an analysis of the hydrogen-bonded structural networks in liquid water resulting from the classical (class) and quantum (qm) descriptions of the nuclei with two interaction potentials that are at the two opposite ends of the range in describing quantum effects, namely the flexible, pair-wise additive q-TIP4P/F, and the flexible, polarizable TTM3-F, we found that the (class) and (qm) results can be superimposed over the temperature range T = 250-350 K using a surprisingly simple, linear scaling of the two temperatures according to T(qm) = α T(class) + ΔT, where α = 0.99 and ΔT = -6 K for q-TIP4P/F and α = 1.24 and ΔT = -64 K for TTM3-F. This simple relationship suggests that the structural networks resulting from the quantum and classical treatment of the nuclei with those two very different interaction potentials are essentially similar to each other over this extended temperature range once a model-dependent linear temperature scaling law is applied.
International Nuclear Information System (INIS)
Ishikawa, K.; Schierholz, G.; Teper, M.; Schneider, H.
1982-12-01
We present some techniques for elucidating hadronic structure via lattice Monte Carlo calculations. Applying these techniques, we measure the fluctuations of colour magnetic and electric fields as well as the topological charge density inside and outside the lowest lying 0 + and 2 + glueballs in the SU(2) non-abelian lattice gauge theory. This gives us a detailed picture of the glueball structure. We also obtain, as a by-product, a reliable estimate of the gluon condensate sup(αs)/sub(π) and an estimate of the O - glueball mass which agrees with our previous estimates. (orig.)
International Nuclear Information System (INIS)
Gusakov, V.E.; Bel'ko, V.I.; Dorozhkin, N.N.
2015-01-01
We report on adaptation of quantum chemistry software - Quantum Espresso and LASTO - for the electronic structure calculations for the complex solid-state systems on the GeForce series GPUs using the nVIDIA CUDA technology. Specifically, protective covering based on transition metal nitrides are considered. (authors)
First-principles study of the electronic structure of CdS/ZnSe coupled quantum dots
Ganguli, N.; Acharya, S.; Dasgupta, I.
2014-01-01
We have studied the electronic structure of CdS/ZnSe coupled quantum dots, a novel heterostructure at the nanoscale. Our calculations reveal CdS/ZnSe coupled quantum dots are type II in nature where the anion p states play an important role in deciding the band offset for the highest occupied
Directory of Open Access Journals (Sweden)
Syed Mansoor Ali
2015-05-01
Full Text Available Quantum dot (QD sensitized solar cells based on Hierarchical TiO2 structure (HTS consisting of spherical nano-urchins on transparent conductive fluorine doped tin oxide glass substrate is fabricated. The hierarchical TiO2 structure consisting of spherical nano-urchins on transparent conductive fluorine doped tin oxide glass substrate synthesized by hydrothermal route. The CdS quantum dots were grown by the successive ionic layer adsorption and reaction deposition method. The quantum dot sensitized solar cell based on the hierarchical TiO2 structure shows a current density JSC = 1.44 mA, VOC = 0.46 V, FF = 0.42 and η = 0.27%. The QD provide a high surface area and nano-urchins offer a highway for fast charge collection and multiple scattering centers within the photoelectrode.
Directory of Open Access Journals (Sweden)
Hong-Quan ZHao
2012-01-01
Full Text Available One-dimensional nanowire quantum devices and basic quantum logic AND and OR unit on hexagonal nanowire units controlled by wrap gate (WPG were designed and fabricated on GaAs-based one-dimensional electron gas (1-DEG regular nanowire network with hexagonal topology. These basic quantum logic units worked correctly at 35 K, and clear quantum conductance was achieved on the node device, logic AND circuit unit, and logic OR circuit unit. Binary-decision-diagram- (BDD- based arithmetic logic unit (ALU is realized on GaAs-based regular nanowire network with hexagonal topology by the same fabrication method as that of the quantum devices and basic circuits. This BDD-based ALU circuit worked correctly at room temperature. Since these quantum devices and circuits are basic units of the BDD ALU combinational circuit, the possibility of integrating these quantum devices and basic quantum circuits into the BDD-based quantum circuit with more complicated structures was discussed. We are prospecting the realization of quantum BDD combinational circuitries with very small of energy consumption and very high density of integration.
Self-assembled InAs/InP quantum dots and quantum dashes: Material structures and devices
Khan, Mohammed Zahed Mustafa; Ng, Tien Khee; Ooi, Boon S.
2014-01-01
The advances in lasers, electronic and photonic integrated circuits (EPIC), optical interconnects as well as the modulation techniques allow the present day society to embrace the convenience of broadband, high speed internet and mobile network connectivity. However, the steep increase in energy demand and bandwidth requirement calls for further innovation in ultra-compact EPIC technologies. In the optical domain, advancement in the laser technologies beyond the current quantum well (Qwell) based laser technologies are already taking place and presenting very promising results. Homogeneously grown quantum dot (Qdot) lasers and optical amplifiers, can serve in the future energy saving information and communication technologies (ICT) as the work-horse for transmitting and amplifying information through optical fiber. The encouraging results in the zero-dimensional (0D) structures emitting at 980 nm, in the form of vertical cavity surface emitting laser (VCSEL), are already operational at low threshold current density and capable of 40 Gbps error-free transmission at 108 fJ/bit. Subsequent achievements for lasers and amplifiers operating in the O-, C-, L-, U-bands, and beyond will eventually lay the foundation for green ICT. On the hand, the inhomogeneously grown quasi 0D quantum dash (Qdash) lasers are brilliant solutions for potential broadband connectivity in server farms or access network. A single broadband Qdash laser operating in the stimulated emission mode can replace tens of discrete narrow-band lasers in dense wavelength division multiplexing (DWDM) transmission thereby further saving energy, cost and footprint. We herein reviewed the1 progress of both Qdots and Qdash devices, based on the InAs/InGaAlAs/InP and InAs/InGaAsP/InP material systems, from the angles of growth and device performance. In particular, we discussed the progress in lasers, semiconductor optical amplifiers (SOA), mode locked lasers, and superluminescent diodes, which are the building
Self-assembled InAs/InP quantum dots and quantum dashes: Material structures and devices
Khan, Mohammed Zahed Mustafa
2014-11-01
The advances in lasers, electronic and photonic integrated circuits (EPIC), optical interconnects as well as the modulation techniques allow the present day society to embrace the convenience of broadband, high speed internet and mobile network connectivity. However, the steep increase in energy demand and bandwidth requirement calls for further innovation in ultra-compact EPIC technologies. In the optical domain, advancement in the laser technologies beyond the current quantum well (Qwell) based laser technologies are already taking place and presenting very promising results. Homogeneously grown quantum dot (Qdot) lasers and optical amplifiers, can serve in the future energy saving information and communication technologies (ICT) as the work-horse for transmitting and amplifying information through optical fiber. The encouraging results in the zero-dimensional (0D) structures emitting at 980 nm, in the form of vertical cavity surface emitting laser (VCSEL), are already operational at low threshold current density and capable of 40 Gbps error-free transmission at 108 fJ/bit. Subsequent achievements for lasers and amplifiers operating in the O-, C-, L-, U-bands, and beyond will eventually lay the foundation for green ICT. On the hand, the inhomogeneously grown quasi 0D quantum dash (Qdash) lasers are brilliant solutions for potential broadband connectivity in server farms or access network. A single broadband Qdash laser operating in the stimulated emission mode can replace tens of discrete narrow-band lasers in dense wavelength division multiplexing (DWDM) transmission thereby further saving energy, cost and footprint. We herein reviewed the1 progress of both Qdots and Qdash devices, based on the InAs/InGaAlAs/InP and InAs/InGaAsP/InP material systems, from the angles of growth and device performance. In particular, we discussed the progress in lasers, semiconductor optical amplifiers (SOA), mode locked lasers, and superluminescent diodes, which are the building
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.