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Sample records for scaling quantum monte

  1. Extending Strong Scaling of Quantum Monte Carlo to the Exascale

    Science.gov (United States)

    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.

  2. Scaling analysis and instantons for thermally assisted tunneling and quantum Monte Carlo simulations

    Science.gov (United States)

    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 .

  3. 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

  4. Quantum Monte Carlo for large chemical systems: implementing efficient strategies for peta scale platforms and beyond

    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)

  5. High-efficiency wavefunction updates for large scale Quantum Monte Carlo

    Science.gov (United States)

    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.

  6. Quantum Monte Carlo tunneling from quantum chemistry to quantum annealing

    Science.gov (United States)

    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.

  7. Instantons in Quantum Annealing: Thermally Assisted Tunneling Vs Quantum Monte Carlo Simulations

    Science.gov (United States)

    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.

  8. Understanding Quantum Tunneling through Quantum Monte Carlo Simulations.

    Science.gov (United States)

    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.

  9. Off-diagonal expansion quantum Monte Carlo.

    Science.gov (United States)

    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.

  10. From Monte Carlo to Quantum Computation

    OpenAIRE

    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...

  11. Understanding quantum tunneling using diffusion Monte Carlo simulations

    Science.gov (United States)

    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.

  12. 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

  13. Quantum Monte Carlo approaches for correlated systems

    CERN Document Server

    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 ...

  14. 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)

  15. 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

  16. 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

  17. 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)

  18. 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

  19. 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

  20. Recommender engine for continuous-time quantum Monte Carlo methods

    Science.gov (United States)

    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.

  1. 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.

  2. 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

  3. 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

  4. Continuous-time quantum Monte Carlo impurity solvers

    Science.gov (United States)

    Gull, Emanuel; Werner, Philipp; Fuchs, Sebastian; Surer, Brigitte; Pruschke, Thomas; Troyer, Matthias

    2011-04-01

    representations of quantum dots and molecular conductors and play an increasingly important role in the theory of "correlated electron" materials as auxiliary problems whose solution gives the "dynamical mean field" approximation to the self-energy and local correlation functions. Solution method: Quantum impurity models require a method of solution which provides access to both high and low energy scales and is effective for wide classes of physically realistic models. The continuous-time quantum Monte Carlo algorithms for which we present implementations here meet this challenge. Continuous-time quantum impurity methods are based on partition function expansions of quantum impurity models that are stochastically sampled to all orders using diagrammatic quantum Monte Carlo techniques. For a review of quantum impurity models and their applications and of continuous-time quantum Monte Carlo methods for impurity models we refer the reader to [2]. Additional comments: Use of dmft requires citation of this paper. Use of any ALPS program requires citation of the ALPS [1] paper. Running time: 60 s-8 h per iteration.

  5. Scaling in quantum gravity

    Directory of Open Access Journals (Sweden)

    J. Ambjørn

    1995-07-01

    Full Text Available The 2-point function is the natural object in quantum gravity for extracting critical behavior: The exponential falloff of the 2-point function with geodesic distance determines the fractal dimension dH of space-time. The integral of the 2-point function determines the entropy exponent γ, i.e. the fractal structure related to baby universes, while the short distance behavior of the 2-point function connects γ and dH by a quantum gravity version of Fisher's scaling relation. We verify this behavior in the case of 2d gravity by explicit calculation.

  6. Quantum computational finance: Monte Carlo pricing of financial derivatives

    OpenAIRE

    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...

  7. 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.)

  8. Neutron monitor generated data distributions in quantum variational Monte Carlo

    Science.gov (United States)

    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.

  9. 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

  10. 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

  11. 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

  12. 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.

  13. Dielectric response of periodic systems from quantum Monte Carlo calculations.

    Science.gov (United States)

    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.

  14. 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)

  15. Quantum Monte Carlo Simulation of Frustrated Kondo Lattice Models

    Science.gov (United States)

    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.

  16. 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

  17. 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.)

  18. Quantum phase transition of the transverse-field quantum Ising model on scale-free networks.

    Science.gov (United States)

    Yi, Hangmo

    2015-01-01

    I investigate the quantum phase transition of the transverse-field quantum Ising model in which nearest neighbors are defined according to the connectivity of scale-free networks. Using a continuous-time quantum Monte Carlo simulation method and the finite-size scaling analysis, I identify the quantum critical point and study its scaling characteristics. For the degree exponent λ=6, I obtain results that are consistent with the mean-field theory. For λ=4.5 and 4, however, the results suggest that the quantum critical point belongs to a non-mean-field universality class. Further simulations indicate that the quantum critical point remains mean-field-like if λ>5, but it continuously deviates from the mean-field theory as λ becomes smaller.

  19. 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

  20. 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

  1. 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)

  2. Engineering local optimality in quantum Monte Carlo algorithms

    Science.gov (United States)

    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.

  3. Quantum Monte Carlo: Faster, More Reliable, And More Accurate

    Science.gov (United States)

    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

  4. Graphics Processing Unit Accelerated Hirsch-Fye Quantum Monte Carlo

    Science.gov (United States)

    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.

  5. 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.

  6. 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.

  7. 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.

  8. 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.

  9. 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

  10. 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.).

  11. 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

  12. 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

  13. 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

  14. 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

  15. 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

  16. 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

  17. Low field Monte-Carlo calculations in heterojunctions and quantum wells

    NARCIS (Netherlands)

    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.

  18. 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.

  19. 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.

  20. 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

  1. Pseudopotentials for quantum-Monte-Carlo-calculations; Pseudopotentiale fuer Quanten-Monte-Carlo-Rechnungen

    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.)

  2. 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.

  3. 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, C2H and C2H2. 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

  4. Quantum Monte Carlo formulation of volume polarization in dielectric continuum theory

    NARCIS (Netherlands)

    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

  5. Minimal Length Scale Scenarios for Quantum Gravity.

    Science.gov (United States)

    Hossenfelder, Sabine

    2013-01-01

    We review the question of whether the fundamental laws of nature limit our ability to probe arbitrarily short distances. First, we examine what insights can be gained from thought experiments for probes of shortest distances, and summarize what can be learned from different approaches to a theory of quantum gravity. Then we discuss some models that have been developed to implement a minimal length scale in quantum mechanics and quantum field theory. These models have entered the literature as the generalized uncertainty principle or the modified dispersion relation, and have allowed the study of the effects of a minimal length scale in quantum mechanics, quantum electrodynamics, thermodynamics, black-hole physics and cosmology. Finally, we touch upon the question of ways to circumvent the manifestation of a minimal length scale in short-distance physics.

  6. Minimal Length Scale Scenarios for Quantum Gravity

    Directory of Open Access Journals (Sweden)

    Sabine Hossenfelder

    2013-01-01

    Full Text Available We review the question of whether the fundamental laws of nature limit our ability to probe arbitrarily short distances. First, we examine what insights can be gained from thought experiments for probes of shortest distances, and summarize what can be learned from different approaches to a theory of quantum gravity. Then we discuss some models that have been developed to implement a minimal length scale in quantum mechanics and quantum field theory. These models have entered the literature as the generalized uncertainty principle or the modified dispersion relation, and have allowed the study of the effects of a minimal length scale in quantum mechanics, quantum electrodynamics, thermodynamics, black-hole physics and cosmology. Finally, we touch upon the question of ways to circumvent the manifestation of a minimal length scale in short-distance physics.

  7. Quantum Monte Carlo detection of SU(2 symmetry breaking in the participation entropies of line subsystems

    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 $q_c\\simeq 1$.

  8. Scaling solutions for dilaton quantum gravity

    Energy Technology Data Exchange (ETDEWEB)

    Henz, T.; Pawlowski, J.M., E-mail: j.pawlowski@thphys.uni-heidelberg.de; Wetterich, C.

    2017-06-10

    Scaling solutions for the effective action in dilaton quantum gravity are investigated within the functional renormalization group approach. We find numerical solutions that connect ultraviolet and infrared fixed points as the ratio between scalar field and renormalization scale k is varied. In the Einstein frame the quantum effective action corresponding to the scaling solutions becomes independent of k. The field equations derived from this effective action can be used directly for cosmology. Scale symmetry is spontaneously broken by a non-vanishing cosmological value of the scalar field. For the cosmology corresponding to our scaling solutions, inflation arises naturally. The effective cosmological constant becomes dynamical and vanishes asymptotically as time goes to infinity.

  9. Large-scale computing with Quantum Espresso

    International Nuclear Information System (INIS)

    Giannozzi, P.; Cavazzoni, C.

    2009-01-01

    This paper gives a short introduction to Quantum Espresso: a distribution of software for atomistic simulations in condensed-matter physics, chemical physics, materials science, and to its usage in large-scale parallel computing.

  10. Pore-scale uncertainty quantification with multilevel Monte Carlo

    KAUST Repository

    Icardi, Matteo

    2014-01-06

    Computational fluid dynamics (CFD) simulations of pore-scale transport processes in porous media have recently gained large popularity. However the geometrical details of the pore structures can be known only in a very low number of samples and the detailed flow computations can be carried out only on a limited number of cases. The explicit introduction of randomness in the geometry and in other setup parameters can be crucial for the optimization of pore-scale investigations for random homogenization. Since there are no generic ways to parametrize the randomness in the porescale structures, Monte Carlo techniques are the most accessible to compute statistics. We propose a multilevel Monte Carlo (MLMC) technique to reduce the computational cost of estimating quantities of interest within a prescribed accuracy constraint. Random samples of pore geometries with a hierarchy of geometrical complexities and grid refinements, are synthetically generated and used to propagate the uncertainties in the flow simulations and compute statistics of macro-scale effective parameters.

  11. 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.

  12. 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

  13. Fully accelerating quantum Monte Carlo simulations of real materials on GPU clusters

    Science.gov (United States)

    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.

  14. Quantum Monte Carlo study of the superconductor-insulator transition in the dual vortex representation

    Science.gov (United States)

    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).

  15. STRONG CORRELATIONS AND ELECTRON-PHONON COUPLING IN HIGH-TEMPERATURE SUPERCONDUCTORS - A QUANTUM MONTE-CARLO STUDY

    NARCIS (Netherlands)

    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

  16. Scaling properties of localized quantum chaos

    International Nuclear Information System (INIS)

    Izrailev, F.M.

    1991-01-01

    Statistical properties of spectra and eigenfunctions are studied for the model of quantum chaos in the presence of dynamical localization. The main attention is paid to the scaling properties of localization length and level spacing distribution in the intermediate region between Poissonian and Wigner-Dyson statistics. It is shown that main features of such localized quantum chaos are well described by the introduced ensemble of band random matrices. 28 refs.; 7 figs

  17. 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

  18. Solvent effects on excited-state structures: A quantum Monte Carlo and density functional study

    NARCIS (Netherlands)

    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

  19. Electronic excitations in a dielectric continuum solvent with quantum Monte Carlo: Acrolein in water

    NARCIS (Netherlands)

    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

  20. Simple formalism for efficient derivatives and multi-determinant expansions in quantum Monte Carlo

    NARCIS (Netherlands)

    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

  1. Application of the perturbation series expansion quantum Monte Carlo method to multiorbital systems having Hund's coupling

    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

  2. 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

  3. 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

  4. Analytic continuation of quantum Monte Carlo data by stochastic analytical inference.

    Science.gov (United States)

    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.

  5. 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.

  6. Monte Carlo parametric importance sampling with particle tracks scaling

    International Nuclear Information System (INIS)

    Ragheb, M.M.H.

    1981-01-01

    A method for Monte Carlo importance sampling with parametric dependence is proposed. It depends upon obtaining over a single stage the overall functional dependence of the variance on the importance function parameter over a broad range of its values. Results corresponding to minimum variance are adopted and others rejected. The proposed method is applied to the finite slab penetration problem. When the exponential transformation is used, our method involves scaling of the generated particle tracks, and is a new application of Morton's method of similar trajectories. The method constitutes a generalization of Spanier's multistage importance sampling method, obtained by proper weighting over a single stage the curves he obtains over several stages, and preserves the statistical correlations between histories. It represents an extension of a theory by Frolov and Chentsov on Monte Carlo calculations of smooth curves to surfaces and to importance sampling calculations. By the proposed method, it seems possible to systematically arrive at minimum variance results and to avoid the infinite variances and effective biases sometimes observed in this type of calculation. (orig.) [de

  7. Temperature Scaling Law for Quantum Annealing Optimizers.

    Science.gov (United States)

    Albash, Tameem; Martin-Mayor, Victor; Hen, Itay

    2017-09-15

    Physical implementations of quantum annealing unavoidably operate at finite temperatures. We point to a fundamental limitation of fixed finite temperature quantum annealers that prevents them from functioning as competitive scalable optimizers and show that to serve as optimizers annealer temperatures must be appropriately scaled down with problem size. We derive a temperature scaling law dictating that temperature must drop at the very least in a logarithmic manner but also possibly as a power law with problem size. We corroborate our results by experiment and simulations and discuss the implications of these to practical annealers.

  8. Pore-scale uncertainty quantification with multilevel Monte Carlo

    KAUST Repository

    Icardi, Matteo; Hoel, Haakon; Long, Quan; Tempone, Raul

    2014-01-01

    . Since there are no generic ways to parametrize the randomness in the porescale structures, Monte Carlo techniques are the most accessible to compute statistics. We propose a multilevel Monte Carlo (MLMC) technique to reduce the computational cost

  9. Quantum implications of a scale invariant regularization

    Science.gov (United States)

    Ghilencea, D. M.

    2018-04-01

    We study scale invariance at the quantum level in a perturbative approach. For a scale-invariant classical theory, the scalar potential is computed at a three-loop level while keeping manifest this symmetry. Spontaneous scale symmetry breaking is transmitted at a quantum level to the visible sector (of ϕ ) by the associated Goldstone mode (dilaton σ ), which enables a scale-invariant regularization and whose vacuum expectation value ⟨σ ⟩ generates the subtraction scale (μ ). While the hidden (σ ) and visible sector (ϕ ) are classically decoupled in d =4 due to an enhanced Poincaré symmetry, they interact through (a series of) evanescent couplings ∝ɛ , dictated by the scale invariance of the action in d =4 -2 ɛ . At the quantum level, these couplings generate new corrections to the potential, as scale-invariant nonpolynomial effective operators ϕ2 n +4/σ2 n. These are comparable in size to "standard" loop corrections and are important for values of ϕ close to ⟨σ ⟩. For n =1 , 2, the beta functions of their coefficient are computed at three loops. In the IR limit, dilaton fluctuations decouple, the effective operators are suppressed by large ⟨σ ⟩, and the effective potential becomes that of a renormalizable theory with explicit scale symmetry breaking by the DR scheme (of μ =constant).

  10. Multi-Subband Ensemble Monte Carlo simulations of scaled GAA MOSFETs

    Science.gov (United States)

    Donetti, L.; Sampedro, C.; Ruiz, F. G.; Godoy, A.; Gamiz, F.

    2018-05-01

    We developed a Multi-Subband Ensemble Monte Carlo simulator for non-planar devices, taking into account two-dimensional quantum confinement. It couples self-consistently the solution of the 3D Poisson equation, the 2D Schrödinger equation, and the 1D Boltzmann transport equation with the Ensemble Monte Carlo method. This simulator was employed to study MOS devices based on ultra-scaled Gate-All-Around Si nanowires with diameters in the range from 4 nm to 8 nm with gate length from 8 nm to 14 nm. We studied the output and transfer characteristics, interpreting the behavior in the sub-threshold region and in the ON state in terms of the spatial charge distribution and the mobility computed with the same simulator. We analyzed the results, highlighting the contribution of different valleys and subbands and the effect of the gate bias on the energy and velocity profiles. Finally the scaling behavior was studied, showing that only the devices with D = 4nm maintain a good control of the short channel effects down to the gate length of 8nm .

  11. Random number generators tested on quantum Monte Carlo simulations.

    Science.gov (United States)

    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.

  12. Physical time scale in kinetic Monte Carlo simulations of continuous-time Markov chains.

    Science.gov (United States)

    Serebrinsky, Santiago A

    2011-03-01

    We rigorously establish a physical time scale for a general class of kinetic Monte Carlo algorithms for the simulation of continuous-time Markov chains. This class of algorithms encompasses rejection-free (or BKL) and rejection (or "standard") algorithms. For rejection algorithms, it was formerly considered that the availability of a physical time scale (instead of Monte Carlo steps) was empirical, at best. Use of Monte Carlo steps as a time unit now becomes completely unnecessary.

  13. Deterministic alternatives to the full configuration interaction quantum Monte Carlo method for strongly correlated systems

    Science.gov (United States)

    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.

  14. 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}.

  15. 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)

  16. 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.

  17. 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

  18. 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.

  19. 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.

  20. Magnetism of iron and nickel from rotationally invariant Hirsch-Fye quantum Monte Carlo calculations

    Science.gov (United States)

    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.

  1. Unbiased reduced density matrices and electronic properties from full configuration interaction quantum Monte Carlo

    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

  2. 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.

  3. Quantum Monte Carlo calculations of van der Waals interactions between aromatic benzene rings

    Science.gov (United States)

    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.

  4. 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

  5. Monte Carlo modelling of large scale NORM sources using MCNP.

    Science.gov (United States)

    Wallace, J D

    2013-12-01

    The representative Monte Carlo modelling of large scale planar sources (for comparison to external environmental radiation fields) is undertaken using substantial diameter and thin profile planar cylindrical sources. The relative impact of source extent, soil thickness and sky-shine are investigated to guide decisions relating to representative geometries. In addition, the impact of source to detector distance on the nature of the detector response, for a range of source sizes, has been investigated. These investigations, using an MCNP based model, indicate a soil cylinder of greater than 20 m diameter and of no less than 50 cm depth/height, combined with a 20 m deep sky section above the soil cylinder, are needed to representatively model the semi-infinite plane of uniformly distributed NORM sources. Initial investigation of the effect of detector placement indicate that smaller source sizes may be used to achieve a representative response at shorter source to detector distances. Crown Copyright © 2013. Published by Elsevier Ltd. All rights reserved.

  6. 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.

  7. 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)

  8. 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.

  9. Unitarity bounds on low scale quantum gravity

    International Nuclear Information System (INIS)

    Atkins, Michael; Calmet, Xavier

    2010-01-01

    We study the unitarity of models with low scale quantum gravity both in four dimensions and in models with a large extra-dimensional volume. We find that models with low scale quantum gravity have problems with unitarity below the scale at which gravity becomes strong. An important consequence of our work is that their first signal at the Large Hadron Collider would not be of a gravitational nature such as graviton emission or small black holes, but rather would be linked to the mechanism which fixes the unitarity problem. We also study models with scalar fields with non-minimal couplings to the Ricci scalar. We consider the strength of gravity in these models and study the consequences for inflation models with non-minimally coupled scalar fields. We show that a single scalar field with a large non-minimal coupling can lower the Planck mass in the TeV region. In that model, it is possible to lower the scale at which gravity becomes strong down to 14 TeV without violating unitarity below that scale. (orig.)

  10. Scaling of quantum Fisher information close to the quantum phase transition in the XY spin chain

    Energy Technology Data Exchange (ETDEWEB)

    Ye, En-Jia, E-mail: yeenjia@jiangnan.edu.cn [Jiangsu Provincial Research Center of Light Industrial Optoelectronic Engineering and Technology, School of Science, Jiangnan University, Wuxi 214122 (China); Hu, Zheng-Da [Jiangsu Provincial Research Center of Light Industrial Optoelectronic Engineering and Technology, School of Science, Jiangnan University, Wuxi 214122 (China); Wu, Wei [Zhejiang Institute of Modern Physics and Physics Department, Zhejiang University, Hangzhou 310027 (China)

    2016-12-01

    The quantum phase transition of an XY spin chain is investigated by employing the quantum Fisher information encoded in the ground state. It is shown that the quantum Fisher information is an effective tool for characterizing the quantum criticality. The quantum Fisher information, its first and second derivatives versus the transverse field display the phenomena of sudden transition, sudden jump and divergence, respectively. Besides, the analysis of finite size scaling for the second derivative of quantum Fisher information is performed.

  11. 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.

  12. 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.

  13. 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

  14. Almost Automorphic Functions on the Quantum Time Scale and Applications

    Directory of Open Access Journals (Sweden)

    Yongkun Li

    2017-01-01

    Full Text Available We first propose two types of concepts of almost automorphic functions on the quantum time scale. Secondly, we study some basic properties of almost automorphic functions on the quantum time scale. Then, we introduce a transformation between functions defined on the quantum time scale and functions defined on the set of generalized integer numbers; by using this transformation we give equivalent definitions of almost automorphic functions on the quantum time scale; following the idea of the transformation, we also give a concept of almost automorphic functions on more general time scales that can unify the concepts of almost automorphic functions on almost periodic time scales and on the quantum time scale. Finally, as an application of our results, we establish the existence of almost automorphic solutions of linear and semilinear dynamic equations on the quantum time scale.

  15. QMCPACK: an open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids

    Science.gov (United States)

    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.

  16. New scaling results in quantum percolation

    International Nuclear Information System (INIS)

    Srivastava, V.; Chaturvedi, M.

    1983-06-01

    Scaling arguments for distribution of cluster size and size of localized states have been developed to calculate average number of lattice sites falling under a localized wave function as a function of concentration for a model binary system with ''infinite disorder''. We find distinct features near classical and quantum percolation thresholds. Analytical results are compared with computer-experiment results and the predicted features are found to be confirmed. Possibility of appearance of extended states in two-dimensional binary systems even at infinite disorder is pointed out. (author)

  17. Delayed Slater determinant update algorithms for high efficiency quantum Monte Carlo

    Science.gov (United States)

    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.

  18. Multi-Scale Coupling Between Monte Carlo Molecular Simulation and Darcy-Scale Flow in Porous Media

    KAUST Repository

    Saad, Ahmed Mohamed; Kadoura, Ahmad Salim; Sun, Shuyu

    2016-01-01

    In this work, an efficient coupling between Monte Carlo (MC) molecular simulation and Darcy-scale flow in porous media is presented. The cell centered finite difference method with non-uniform rectangular mesh were used to discretize the simulation

  19. Geometrically Constructed Markov Chain Monte Carlo Study of Quantum Spin-phonon Complex Systems

    Science.gov (United States)

    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

  20. Linear and Non-Linear Dielectric Response of Periodic Systems from Quantum Monte Carlo

    Science.gov (United States)

    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).

  1. 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.

  2. 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.

  3. Understanding and improving the efficiency of full configuration interaction quantum Monte Carlo.

    Science.gov (United States)

    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.

  4. 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.

  5. 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.

  6. Communication: energy benchmarking with quantum Monte Carlo for water nano-droplets and bulk liquid water.

    Science.gov (United States)

    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.

  7. Linear and nonlinear susceptibilities from diffusion quantum Monte Carlo: application to periodic hydrogen chains.

    Science.gov (United States)

    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.

  8. 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

  9. Resistance scaling function for two-dimensional superconductors and Monte Carlo vortex-fluctuation simulations

    International Nuclear Information System (INIS)

    Minnhagen, P.; Weber, H.

    1985-01-01

    A Monte Carlo simulation of the Ginsburg-Landau Coulomb-gas model for vortex fluctuations is described and compared to the measured resistance scaling function for two-dimensional superconductors. This constitutes a new, more direct way of confirming the vortex-fluctuation explanation for the resistive tail of high-sheet-resistance superconducting films. The Monte Carlo data obtained indicate a striking accordance between theory and experiments

  10. Numerical stabilization of entanglement computation in auxiliary-field quantum Monte Carlo simulations of interacting many-fermion systems.

    Science.gov (United States)

    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.

  11. Scaling of the local quantum uncertainty at quantum phase transitions

    International Nuclear Information System (INIS)

    Coulamy, I.B.; Warnes, J.H.; Sarandy, M.S.; Saguia, A.

    2016-01-01

    We investigate the local quantum uncertainty (LQU) between a block of L qubits and one single qubit in a composite system of n qubits driven through a quantum phase transition (QPT). A first-order QPT is analytically considered through a Hamiltonian implementation of the quantum search. In the case of second-order QPTs, we consider the transverse-field Ising chain via a numerical analysis through density matrix renormalization group. For both cases, we compute the LQU for finite-sizes as a function of L and of the coupling parameter, analyzing its pronounced behavior at the QPT. - Highlights: • LQU is suitable for the analysis of block correlations. • LQU exhibits pronounced behavior at quantum phase transitions. • LQU exponentially saturates in the quantum search. • Concavity of LQU indicates criticality in the Ising chain.

  12. Quantum no-scale regimes in string theory

    Science.gov (United States)

    Coudarchet, Thibaut; Fleming, Claude; Partouche, Hervé

    2018-05-01

    We show that in generic no-scale models in string theory, the flat, expanding cosmological evolutions found at the quantum level can be attracted to a "quantum no-scale regime", where the no-scale structure is restored asymptotically. In this regime, the quantum effective potential is dominated by the classical kinetic energies of the no-scale modulus and dilaton. We find that this natural preservation of the classical no-scale structure at the quantum level occurs when the initial conditions of the evolutions sit in a subcritical region of their space. On the contrary, supercritical initial conditions yield solutions that have no analogue at the classical level. The associated intrinsically quantum universes are sentenced to collapse and their histories last finite cosmic times. Our analysis is done at 1-loop, in perturbative heterotic string compactified on tori, with spontaneous supersymmetry breaking implemented by a stringy version of the Scherk-Schwarz mechanism.

  13. Ground state energy of an hydrogen atom confined in carbon nano-structures: a diffusion quantum Monte Carlo study

    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.

  14. A density functional and quantum Monte Carlo study of glutamic acid in vacuo and in a dielectric continuum medium

    NARCIS (Netherlands)

    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

  15. Multi-level quantum monte Carlo wave functions for complex reactions: The decomposition of α-hydroxy-dimethylnitrosamine

    NARCIS (Netherlands)

    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

  16. Quantum Monte Carlo Studies of Bulk and Few- or Single-Layer Black Phosphorus

    Science.gov (United States)

    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.

  17. Optimization and benchmarking of a perturbative Metropolis Monte Carlo quantum mechanics/molecular mechanics program.

    Science.gov (United States)

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

    2017-12-28

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

  18. 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.)

  19. 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.

  20. 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.

  1. 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.

  2. Phase Transition between Black and Blue Phosphorenes: A Quantum Monte Carlo Study

    Science.gov (United States)

    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.

  3. 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

  4. Full Counting Statistics for Interacting Fermions with Determinantal Quantum Monte Carlo Simulations.

    Science.gov (United States)

    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.

  5. 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).

  6. Size and diluted magnetic properties of diamond shaped graphene quantum dots: Monte Carlo study

    Science.gov (United States)

    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.

  7. 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)

  8. Optical Gaps in Pristine and Heavily Doped Silicon Nanocrystals: DFT versus Quantum Monte Carlo Benchmarks.

    Science.gov (United States)

    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.

  9. NWChem: Quantum Chemistry Simulations at Scale

    Energy Technology Data Exchange (ETDEWEB)

    Apra, Edoardo; Kowalski, Karol; Hammond, Jeff R.; Klemm, Michael

    2015-01-17

    Methods based on quantum mechanics equations have been developed since the 1930's with the purpose of accurately studying the electronic structure of molecules. However, it is only during the last two decades that intense development of new computational algorithms has opened the possibility of performing accurate simulations of challenging molecular processes with high-order many-body methods. A wealth of evidence indicates that the proper inclusion of instantaneous interactions between electrons (or the so-called electron correlation effects) is indispensable for the accurate characterization of chemical reactivity, molecular properties, and interactions of light with matter. The availability of reliable methods for benchmarking of medium-size molecular systems provides also a unique chance to propagate high-level accuracy across spatial scales through the multiscale methodologies. Some of these methods have potential to utilize computational resources in an effi*cient way since they are characterized by high numerical complexity and appropriate level of data granularity, which can be effi*ciently distributed over multi-processor architectures. The broad spectrum of coupled cluster (CC) methods falls into this class of methodologies. Several recent CC implementations clearly demonstrated the scalability of CC formalisms on architectures composed of hundreds thousand computational cores. In this context NWChem provides a collection of Tensor Contraction Engine (TCE) generated parallel implementations of various coupled cluster methods capable of taking advantage of many thousand of cores on leadership class parallel architectures.

  10. Multidimensional quantum entanglement with large-scale integrated optics.

    Science.gov (United States)

    Wang, Jianwei; Paesani, Stefano; Ding, Yunhong; Santagati, Raffaele; Skrzypczyk, Paul; Salavrakos, Alexia; Tura, Jordi; Augusiak, Remigiusz; Mančinska, Laura; Bacco, Davide; Bonneau, Damien; Silverstone, Joshua W; Gong, Qihuang; Acín, Antonio; Rottwitt, Karsten; Oxenløwe, Leif K; O'Brien, Jeremy L; Laing, Anthony; Thompson, Mark G

    2018-04-20

    The ability to control multidimensional quantum systems is central to the development of advanced quantum technologies. We demonstrate a multidimensional integrated quantum photonic platform able to generate, control, and analyze high-dimensional entanglement. A programmable bipartite entangled system is realized with dimensions up to 15 × 15 on a large-scale silicon photonics quantum circuit. The device integrates more than 550 photonic components on a single chip, including 16 identical photon-pair sources. We verify the high precision, generality, and controllability of our multidimensional technology, and further exploit these abilities to demonstrate previously unexplored quantum applications, such as quantum randomness expansion and self-testing on multidimensional states. Our work provides an experimental platform for the development of multidimensional quantum technologies. Copyright © 2018 The Authors, some rights reserved; exclusive licensee American Association for the Advancement of Science. No claim to original U.S. Government Works.

  11. Quantum scaling in many-body systems an approach to quantum phase transitions

    CERN Document Server

    Continentino, Mucio

    2017-01-01

    Quantum phase transitions are strongly relevant in a number of fields, ranging from condensed matter to cold atom physics and quantum field theory. This book, now in its second edition, approaches the problem of quantum phase transitions from a new and unifying perspective. Topics addressed include the concepts of scale and time invariance and their significance for quantum criticality, as well as brand new chapters on superfluid and superconductor quantum critical points, and quantum first order transitions. The renormalisation group in real and momentum space is also established as the proper language to describe the behaviour of systems close to a quantum phase transition. These phenomena introduce a number of theoretical challenges which are of major importance for driving new experiments. Being strongly motivated and oriented towards understanding experimental results, this is an excellent text for graduates, as well as theorists, experimentalists and those with an interest in quantum criticality.

  12. 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

  13. Puzzle of magnetic moments of Ni clusters revisited using quantum Monte Carlo method.

    Science.gov (United States)

    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.

  14. Quantum gravity and the large scale anomaly

    Energy Technology Data Exchange (ETDEWEB)

    Kamenshchik, Alexander Y.; Tronconi, Alessandro; Venturi, Giovanni, E-mail: Alexander.Kamenshchik@bo.infn.it, E-mail: Alessandro.Tronconi@bo.infn.it, E-mail: Giovanni.Venturi@bo.infn.it [Dipartimento di Fisica e Astronomia and INFN, Via Irnerio 46,40126 Bologna (Italy)

    2015-04-01

    The spectrum of primordial perturbations obtained by calculating the quantum gravitational corrections to the dynamics of scalar perturbations is compared with Planck 2013 and BICEP2/Keck Array public data. The quantum gravitational effects are calculated in the context of a Wheeler-De Witt approach and have quite distinctive features. We constrain the free parameters of the theory by comparison with observations.

  15. 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

  16. 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.

  17. Special relativity at the quantum scale.

    Directory of Open Access Journals (Sweden)

    Pui K Lam

    Full Text Available It has been suggested that the space-time structure as described by the theory of special relativity is a macroscopic manifestation of a more fundamental quantum structure (pre-geometry. Efforts to quantify this idea have come mainly from the area of abstract quantum logic theory. Here we present a preliminary attempt to develop a quantum formulation of special relativity based on a model that retains some geometric attributes. Our model is Feynman's "checker-board" trajectory for a 1-D relativistic free particle. We use this model to guide us in identifying (1 the quantum version of the postulates of special relativity and (2 the appropriate quantum "coordinates". This model possesses a useful feature that it admits an interpretation both in terms of paths in space-time and in terms of quantum states. Based on the quantum version of the postulates, we derive a transformation rule for velocity. This rule reduces to the Einstein's velocity-addition formula in the macroscopic limit and reveals an interesting aspect of time. The 3-D case, time-dilation effect, and invariant interval are also discussed in term of this new formulation. This is a preliminary investigation; some results are derived, while others are interesting observations at this point.

  18. Special relativity at the quantum scale.

    Science.gov (United States)

    Lam, Pui K

    2014-01-01

    It has been suggested that the space-time structure as described by the theory of special relativity is a macroscopic manifestation of a more fundamental quantum structure (pre-geometry). Efforts to quantify this idea have come mainly from the area of abstract quantum logic theory. Here we present a preliminary attempt to develop a quantum formulation of special relativity based on a model that retains some geometric attributes. Our model is Feynman's "checker-board" trajectory for a 1-D relativistic free particle. We use this model to guide us in identifying (1) the quantum version of the postulates of special relativity and (2) the appropriate quantum "coordinates". This model possesses a useful feature that it admits an interpretation both in terms of paths in space-time and in terms of quantum states. Based on the quantum version of the postulates, we derive a transformation rule for velocity. This rule reduces to the Einstein's velocity-addition formula in the macroscopic limit and reveals an interesting aspect of time. The 3-D case, time-dilation effect, and invariant interval are also discussed in term of this new formulation. This is a preliminary investigation; some results are derived, while others are interesting observations at this point.

  19. Multidimensional quantum entanglement with large-scale integrated optics

    DEFF Research Database (Denmark)

    Wang, Jianwei; Paesani, Stefano; Ding, Yunhong

    2018-01-01

    -dimensional entanglement. A programmable bipartite entangled system is realized with dimension up to 15 × 15 on a large-scale silicon-photonics quantum circuit. The device integrates more than 550 photonic components on a single chip, including 16 identical photon-pair sources. We verify the high precision, generality......The ability to control multidimensional quantum systems is key for the investigation of fundamental science and for the development of advanced quantum technologies. We demonstrate a multidimensional integrated quantum photonic platform able to generate, control and analyze high...

  20. Photonic and Quantum Interactions of Atomic-Scale Junctions

    Data.gov (United States)

    National Aeronautics and Space Administration — In this proposal, the fundamental quantum and photonic interactions of bimetallic atomic-scale junctions (ASJs) will be explored, with three major space...

  1. Scaling ion traps for quantum computing

    CSIR Research Space (South Africa)

    Uys, H

    2010-09-01

    Full Text Available The design, fabrication and preliminary testing of a chipscale, multi-zone, surface electrode ion trap is reported. The modular design and fabrication techniques used are anticipated to advance scalability of ion trap quantum computing architectures...

  2. Small-scale quantum information processing with linear optics

    International Nuclear Information System (INIS)

    Bergou, J.A.; Steinberg, A.M.; Mohseni, M.

    2005-01-01

    Full text: Photons are the ideal systems for carrying quantum information. Although performing large-scale quantum computation on optical systems is extremely demanding, non scalable linear-optics quantum information processing may prove essential as part of quantum communication networks. In addition efficient (scalable) linear-optical quantum computation proposal relies on the same optical elements. Here, by constructing multirail optical networks, we experimentally study two central problems in quantum information science, namely optimal discrimination between nonorthogonal quantum states, and controlling decoherence in quantum systems. Quantum mechanics forbids deterministic discrimination between nonorthogonal states. This is one of the central features of quantum cryptography, which leads to secure communications. Quantum state discrimination is an important primitive in quantum information processing, since it determines the limitations of a potential eavesdropper, and it has applications in quantum cloning and entanglement concentration. In this work, we experimentally implement generalized measurements in an optical system and demonstrate the first optimal unambiguous discrimination between three non-orthogonal states with a success rate of 55 %, to be compared with the 25 % maximum achievable using projective measurements. Furthermore, we present the first realization of unambiguous discrimination between a pure state and a nonorthogonal mixed state. In a separate experiment, we demonstrate how decoherence-free subspaces (DFSs) may be incorporated into a prototype optical quantum algorithm. Specifically, we present an optical realization of two-qubit Deutsch-Jozsa algorithm in presence of random noise. By introduction of localized turbulent airflow we produce a collective optical dephasing, leading to large error rates and demonstrate that using DFS encoding, the error rate in the presence of decoherence can be reduced from 35 % to essentially its pre

  3. A Hardware-Accelerated Quantum Monte Carlo framework (HAQMC) for N-body systems

    Science.gov (United States)

    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

  4. Positron stopping in elemental systems: Monte Carlo calculations and scaling properties

    International Nuclear Information System (INIS)

    Ghosh, V.J.; Aers, G.C.

    1995-01-01

    The scaling of positron-implantation (stopping) profiles has been reported by Ghosh et al., who used the BNL Monte Carlo scheme to generate stopping profiles in semi-infinite elemental metals. A simple scaling relationship reduced the stopping profiles of positrons implanted at different energies (ranging from 1--10 keV) onto a single universal curve for that particular metal. We have confirmed that the scaling relationship also applies to the quite different Jensen and Walker Monte Carlo scheme, for more materials, and over an expanded energy range of 1--25 keV. The mean depths of the stopping profiles calculated by the two Monte Carlo schemes are found to be different, mainly due to differences in the inelastic mean free paths and the energy-loss functions. However, after scaling, the profiles generated by the two schemes can be superimposed onto a single curve which can be appropriately parametrized. The scaled profiles are found to be only weakly material dependent. The mean depths, backscattered fractions, and scaled stopping profiles are fitted to simple parametric functions, and the values of these parameters are obtained for several elements

  5. SCALE Continuous-Energy Monte Carlo Depletion with Parallel KENO in TRITON

    International Nuclear Information System (INIS)

    Goluoglu, Sedat; Bekar, Kursat B.; Wiarda, Dorothea

    2012-01-01

    The TRITON sequence of the SCALE code system is a powerful and robust tool for performing multigroup (MG) reactor physics analysis using either the 2-D deterministic solver NEWT or the 3-D Monte Carlo transport code KENO. However, as with all MG codes, the accuracy of the results depends on the accuracy of the MG cross sections that are generated and/or used. While SCALE resonance self-shielding modules provide rigorous resonance self-shielding, they are based on 1-D models and therefore 2-D or 3-D effects such as heterogeneity of the lattice structures may render final MG cross sections inaccurate. Another potential drawback to MG Monte Carlo depletion is the need to perform resonance self-shielding calculations at each depletion step for each fuel segment that is being depleted. The CPU time and memory required for self-shielding calculations can often eclipse the resources needed for the Monte Carlo transport. This summary presents the results of the new continuous-energy (CE) calculation mode in TRITON. With the new capability, accurate reactor physics analyses can be performed for all types of systems using the SCALE Monte Carlo code KENO as the CE transport solver. In addition, transport calculations can be performed in parallel mode on multiple processors.

  6. Scaling of quantum and classical resonance peaks for the quantum kicked rotor

    International Nuclear Information System (INIS)

    Sadgrove, M.; Wimberger, S.; Parkings, S.; Leonhardt, R.

    2005-01-01

    Full text: We present results which demonstrate the relationship between the quantum resonance peaks of the classical kicked rotor and a classical resonance phenomenon. Both types of behaviour may be described using the same formalism (known as the ε - classical standard map). Furthermore, a scaling law exists for classical and quantum resonances which reduces the dynamics to a stationary function of one parameter. (author)

  7. Concepts and Plans towards fast large scale Monte Carlo production for the ATLAS Experiment

    CERN Document Server

    Chapman, J; Duehrssen, M; Elsing, M; Froidevaux, D; Harrington, R; Jansky, R; Langenberg, R; Mandrysch, R; Marshall, Z; Ritsch, E; Salzburger, A

    2014-01-01

    The huge success of the physics program of the ATLAS experiment at the Large Hadron Collider (LHC) during run I relies upon a great number of simulated Monte Carlo events. This Monte Carlo production takes the biggest part of the computing resources being in use by ATLAS as of now. In this document we describe the plans to overcome the computing resource limitations for large scale Monte Carlo production in the ATLAS Experiment for run II, and beyond. A number of fast detector simulation, digitization and reconstruction techniques and are being discussed, based upon a new flexible detector simulation framework. To optimally benefit from these developments, a redesigned ATLAS MC production chain is presented at the end of this document.

  8. Concepts and Plans towards fast large scale Monte Carlo production for the ATLAS Experiment

    Science.gov (United States)

    Ritsch, E.; Atlas Collaboration

    2014-06-01

    The huge success of the physics program of the ATLAS experiment at the Large Hadron Collider (LHC) during Run 1 relies upon a great number of simulated Monte Carlo events. This Monte Carlo production takes the biggest part of the computing resources being in use by ATLAS as of now. In this document we describe the plans to overcome the computing resource limitations for large scale Monte Carlo production in the ATLAS Experiment for Run 2, and beyond. A number of fast detector simulation, digitization and reconstruction techniques are being discussed, based upon a new flexible detector simulation framework. To optimally benefit from these developments, a redesigned ATLAS MC production chain is presented at the end of this document.

  9. Quantum critical scaling and fluctuations in Kondo lattice materials

    Science.gov (United States)

    Yang, Yi-feng; Pines, David; Lonzarich, Gilbert

    2017-01-01

    We propose a phenomenological framework for three classes of Kondo lattice materials that incorporates the interplay between the fluctuations associated with the antiferromagnetic quantum critical point and those produced by the hybridization quantum critical point that marks the end of local moment behavior. We show that these fluctuations give rise to two distinct regions of quantum critical scaling: Hybridization fluctuations are responsible for the logarithmic scaling in the density of states of the heavy electron Kondo liquid that emerges below the coherence temperature T∗, whereas the unconventional power law scaling in the resistivity that emerges at lower temperatures below TQC may reflect the combined effects of hybridization and antiferromagnetic quantum critical fluctuations. Our framework is supported by experimental measurements on CeCoIn5, CeRhIn5, and other heavy electron materials. PMID:28559308

  10. Comparison of a quantum random number generator with pseudorandom number generators for their use in molecular Monte Carlo simulations.

    Science.gov (United States)

    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.

  11. Full Wave Function Optimization with Quantum Monte Carlo and Its Effect on the Dissociation Energy of FeS.

    Science.gov (United States)

    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.

  12. Two-surface Monte Carlo with basin hopping: quantum mechanical trajectory and multiple stationary points of water cluster.

    Science.gov (United States)

    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.

  13. Scaling and Universality at Dynamical Quantum Phase Transitions.

    Science.gov (United States)

    Heyl, Markus

    2015-10-02

    Dynamical quantum phase transitions (DQPTs) at critical times appear as nonanalyticities during nonequilibrium quantum real-time evolution. Although there is evidence for a close relationship between DQPTs and equilibrium phase transitions, a major challenge is still to connect to fundamental concepts such as scaling and universality. In this work, renormalization group transformations in complex parameter space are formulated for quantum quenches in Ising models showing that the DQPTs are critical points associated with unstable fixed points of equilibrium Ising models. Therefore, these DQPTs obey scaling and universality. On the basis of numerical simulations, signatures of these DQPTs in the dynamical buildup of spin correlations are found with an associated power-law scaling determined solely by the fixed point's universality class. An outlook is given on how to explore this dynamical scaling experimentally in systems of trapped ions.

  14. 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

  15. Kinetic energy classification and smoothing for compact B-spline basis sets in quantum Monte Carlo

    Science.gov (United States)

    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%.

  16. 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)

  17. Analytic nuclear forces and molecular properties from full configuration interaction quantum Monte Carlo

    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

  18. Quantum Monte Carlo simulations of Ti4 O7 Magnéli phase

    Science.gov (United States)

    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.

  19. Study of Atoms and Molecules with Auxiliary-Field Quantum Monte Carlo

    Science.gov (United States)

    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)

  20. Bridging the gap between quantum Monte Carlo and F12-methods

    Science.gov (United States)

    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.

  1. 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.

  2. Diffusion quantum Monte Carlo and density functional calculations of the structural stability of bilayer arsenene

    Science.gov (United States)

    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.

  3. Magnitude of pseudopotential localization errors in fixed node diffusion quantum Monte Carlo.

    Science.gov (United States)

    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.

  4. Comparative Criticality Analysis of Two Monte Carlo Codes on Centrifugal Atomizer: MCNPS and SCALE

    International Nuclear Information System (INIS)

    Kang, H-S; Jang, M-S; Kim, S-R; Park, J-M; Kim, K-N

    2015-01-01

    There are two well-known Monte Carlo codes for criticality analysis, MCNP5 and SCALE. MCNP5 is a general-purpose Monte Carlo N-Particle code that can be used for neutron, photon, electron or coupled neutron / photon / electron transport, including the capability to calculate eigenvalues for critical system as a main analysis code. SCALE provides a comprehensive, verified and validated, user-friendly tool set for criticality safety, reactor physics, radiation shielding, radioactive source term characterization, and sensitivity and uncertainty analysis. SCALE was conceived and funded by US NRC to perform standardized computer analysis for licensing evaluation and is used widely in the world. We performed a validation test of MCNP5 and a comparative analysis of Monte Carlo codes, MCNP5 and SCALE, in terms of the critical analysis of centrifugal atomizer. In the criticality analysis using MCNP5 code, we obtained the statistically reliable results by using a large number of source histories per cycle and performing of uncertainty analysis

  5. Comparative Criticality Analysis of Two Monte Carlo Codes on Centrifugal Atomizer: MCNPS and SCALE

    Energy Technology Data Exchange (ETDEWEB)

    Kang, H-S; Jang, M-S; Kim, S-R [NESS, Daejeon (Korea, Republic of); Park, J-M; Kim, K-N [Korea Atomic Energy Research Institute, Daejeon (Korea, Republic of)

    2015-10-15

    There are two well-known Monte Carlo codes for criticality analysis, MCNP5 and SCALE. MCNP5 is a general-purpose Monte Carlo N-Particle code that can be used for neutron, photon, electron or coupled neutron / photon / electron transport, including the capability to calculate eigenvalues for critical system as a main analysis code. SCALE provides a comprehensive, verified and validated, user-friendly tool set for criticality safety, reactor physics, radiation shielding, radioactive source term characterization, and sensitivity and uncertainty analysis. SCALE was conceived and funded by US NRC to perform standardized computer analysis for licensing evaluation and is used widely in the world. We performed a validation test of MCNP5 and a comparative analysis of Monte Carlo codes, MCNP5 and SCALE, in terms of the critical analysis of centrifugal atomizer. In the criticality analysis using MCNP5 code, we obtained the statistically reliable results by using a large number of source histories per cycle and performing of uncertainty analysis.

  6. Manifestly scale-invariant regularization and quantum effective operators

    CERN Document Server

    Ghilencea, D.M.

    2016-01-01

    Scale invariant theories are often used to address the hierarchy problem, however the regularization of their quantum corrections introduces a dimensionful coupling (dimensional regularization) or scale (Pauli-Villars, etc) which break this symmetry explicitly. We show how to avoid this problem and study the implications of a manifestly scale invariant regularization in (classical) scale invariant theories. We use a dilaton-dependent subtraction function $\\mu(\\sigma)$ which after spontaneous breaking of scale symmetry generates the usual DR subtraction scale $\\mu(\\langle\\sigma\\rangle)$. One consequence is that "evanescent" interactions generated by scale invariance of the action in $d=4-2\\epsilon$ (but vanishing in $d=4$), give rise to new, finite quantum corrections. We find a (finite) correction $\\Delta U(\\phi,\\sigma)$ to the one-loop scalar potential for $\\phi$ and $\\sigma$, beyond the Coleman-Weinberg term. $\\Delta U$ is due to an evanescent correction ($\\propto\\epsilon$) to the field-dependent masses (of...

  7. N-(sulfoethyl) iminodiacetic acid-based lanthanide coordination polymers: Synthesis, magnetism and quantum Monte Carlo studies

    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.

  8. Molecular Properties by Quantum Monte Carlo: An Investigation on the Role of the Wave Function Ansatz and the Basis Set in the Water Molecule

    Science.gov (United States)

    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

  9. A Novel Multiple-Time Scale Integrator for the Hybrid Monte Carlo Algorithm

    International Nuclear Information System (INIS)

    Kamleh, Waseem

    2011-01-01

    Hybrid Monte Carlo simulations that implement the fermion action using multiple terms are commonly used. By the nature of their formulation they involve multiple integration time scales in the evolution of the system through simulation time. These different scales are usually dealt with by the Sexton-Weingarten nested leapfrog integrator. In this scheme the choice of time scales is somewhat restricted as each time step must be an exact multiple of the next smallest scale in the sequence. A novel generalisation of the nested leapfrog integrator is introduced which allows for far greater flexibility in the choice of time scales, as each scale now must only be an exact multiple of the smallest step size.

  10. Modular, object-oriented redesign of a large-scale Monte Carlo neutron transport program

    International Nuclear Information System (INIS)

    Moskowitz, B.S.

    2000-01-01

    This paper describes the modular, object-oriented redesign of a large-scale Monte Carlo neutron transport program. This effort represents a complete 'white sheet of paper' rewrite of the code. In this paper, the motivation driving this project, the design objectives for the new version of the program, and the design choices and their consequences will be discussed. The design itself will also be described, including the important subsystems as well as the key classes within those subsystems

  11. Scaling theory of quantum resistance distributions in disordered systems

    International Nuclear Information System (INIS)

    Jayannavar, A.M.

    1991-01-01

    The large scale distribution of quantum Ohmic resistance of a disorderd one-dimensional conductor is derived explicitly. It is shown that in the thermodynamic limit this distribution is characterized by two independent parameters for strong disorder, leading to a two-parameter scaling theory of localization. Only in the limit of weak disorder single parameter scaling consistent with existing theoretical treatments is recovered. (author). 33 refs., 4 figs

  12. Scaling theory of quantum resistance distributions in disordered systems

    International Nuclear Information System (INIS)

    Jayannavar, A.M.

    1990-05-01

    We have derived explicitly, the large scale distribution of quantum Ohmic resistance of a disordered one-dimensional conductor. We show that in the thermodynamic limit this distribution is characterized by two independent parameters for strong disorder, leading to a two-parameter scaling theory of localization. Only in the limit of weak disorder we recover single parameter scaling, consistent with existing theoretical treatments. (author). 32 refs, 4 figs

  13. 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

  14. 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.

  15. Electromagnetic fields on a quantum scale. I.

    Science.gov (United States)

    Grimes, Dale M; Grimes, Craig A

    2002-10-01

    This is the first in a series of two articles, the second of which provides an exact electro-magnetic field description of photon emission, absorption, and radiation pattern. Photon energy exchanges are analyzed and shown to be the triggered, regenerative response of a non-local eigenstate electron. This first article presents a model-based, hidden variable analysis of quantum theory that provides the statistical nature of wave functions. The analysis uses the equations of classical electro-magnetism and conservation of energy while modeling an eigenstate electron as a nonlocal entity. Essential to the analysis are physical properties that were discovered and analyzed only after the historical interpretation of quantum mechanics was established: electron non-locality and the standing electro-magnetic energy that accompanies and encompasses an active, electrically small volume. The standing energy produces a driving radiation reaction force that, under certain circumstances, is many orders of magnitude larger than currently accepted values. These properties provide a sufficient basis for the Schrödinger equation as a descriptor of non-relativistic eigenstate electrons in or near equilibrium. The uncertainty principle follows, as does the exclusion principle. The analysis leads to atomic stability and causality in the sense that the status of physical phenomena at any instant specifies the status an instant later.

  16. Quantum Corrections in Nanoplasmonics: Shape, Scale, and Material

    DEFF Research Database (Denmark)

    Christensen, Thomas; Yan, Wei; Jauho, Antti-Pekka

    2017-01-01

    The classical treatment of plasmonics is insufficient at the nanometer-scale due to quantum mechanical surface phenomena. Here, an extension of the classical paradigm is reported which rigorously remedies this deficiency through the incorporation of first-principles surface response functions......-the Feibelman d parameters-in general geometries. Several analytical results for the leading-order plasmonic quantum corrections are obtained in a first-principles setting; particularly, a clear separation of the roles of shape, scale, and material is established. The utility of the formalism is illustrated...

  17. Scaling solutions for dilaton quantum gravity

    Directory of Open Access Journals (Sweden)

    T. Henz

    2017-06-01

    The field equations derived from this effective action can be used directly for cosmology. Scale symmetry is spontaneously broken by a non-vanishing cosmological value of the scalar field. For the cosmology corresponding to our scaling solutions, inflation arises naturally. The effective cosmological constant becomes dynamical and vanishes asymptotically as time goes to infinity.

  18. Quantum symmetry, the cosmological constant and Planck-scale phenomenology

    International Nuclear Information System (INIS)

    Amelino-Camelia, Giovanni; Smolin, Lee; Starodubtsev, Artem

    2004-01-01

    We present a simple algebraic mechanism for the emergence of deformations of Poincare symmetries in the low-energy limit of quantum theories of gravity. The deformations, called κ-Poincare algebras, are parametrized by a dimensional parameter proportional to the Planck mass, and imply modified energy-momentum relations of a type that may be observable in near future experiments. Our analysis assumes that the low energy limit of a quantum theory of gravity must also involve a limit in which the cosmological constant is taken very small with respect to the Planck scale, and makes use of the fact that in some quantum theories of gravity the cosmological constant results in the (anti)de Sitter symmetry algebra being quantum deformed. We show that deformed Poincare symmetries inevitably emerge in the small-cosmological-constant limit of quantum gravity in 2 + 1 dimensions, where geometry does not have local degrees of freedom. In 3 + 1 dimensions we observe that, besides the quantum deformation of the (anti)de Sitter symmetry algebra, one must also take into account that there are local degrees of freedom leading to a renormalization of the generators for energy and momentum of the excitations. At the present level of development of quantum gravity in 3 + 1 dimensions, it is not yet possible to derive this renormalization from first principles, but we establish the conditions needed for the emergence of a deformed low energy limit symmetry algebra also in the case of 3 + 1 dimensions

  19. Scale relativity: from quantum mechanics to chaotic dynamics.

    Science.gov (United States)

    Nottale, L.

    Scale relativity is a new approach to the problem of the origin of fundamental scales and of scaling laws in physics, which consists in generalizing Einstein's principle of relativity to the case of scale transformations of resolutions. We recall here how it leads one to the concept of fractal space-time, and to introduce a new complex time derivative operator which allows to recover the Schrödinger equation, then to generalize it. In high energy quantum physics, it leads to the introduction of a Lorentzian renormalization group, in which the Planck length is reinterpreted as a lowest, unpassable scale, invariant under dilatations. These methods are successively applied to two problems: in quantum mechanics, that of the mass spectrum of elementary particles; in chaotic dynamics, that of the distribution of planets in the Solar System.

  20. 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.

  1. 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

  2. Electronic excitations in a dielectric continuum solvent with quantum Monte Carlo: Acrolein in water

    Science.gov (United States)

    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.

  3. Random number generators for large-scale parallel Monte Carlo simulations on FPGA

    Science.gov (United States)

    Lin, Y.; Wang, F.; Liu, B.

    2018-05-01

    Through parallelization, field programmable gate array (FPGA) can achieve unprecedented speeds in large-scale parallel Monte Carlo (LPMC) simulations. FPGA presents both new constraints and new opportunities for the implementations of random number generators (RNGs), which are key elements of any Monte Carlo (MC) simulation system. Using empirical and application based tests, this study evaluates all of the four RNGs used in previous FPGA based MC studies and newly proposed FPGA implementations for two well-known high-quality RNGs that are suitable for LPMC studies on FPGA. One of the newly proposed FPGA implementations: a parallel version of additive lagged Fibonacci generator (Parallel ALFG) is found to be the best among the evaluated RNGs in fulfilling the needs of LPMC simulations on FPGA.

  4. Scaling algebras and renormalization group in algebraic quantum field theory

    International Nuclear Information System (INIS)

    Buchholz, D.; Verch, R.

    1995-01-01

    For any given algebra of local observables in Minkowski space an associated scaling algebra is constructed on which renormalization group (scaling) transformations act in a canonical manner. The method can be carried over to arbitrary spacetime manifolds and provides a framework for the systematic analysis of the short distance properties of local quantum field theories. It is shown that every theory has a (possibly non-unique) scaling limit which can be classified according to its classical or quantum nature. Dilation invariant theories are stable under the action of the renormalization group. Within this framework the problem of wedge (Bisognano-Wichmann) duality in the scaling limit is discussed and some of its physical implications are outlined. (orig.)

  5. Instantaneous variance scaling of AIRS thermodynamic profiles using a circular area Monte Carlo approach

    Science.gov (United States)

    Dorrestijn, Jesse; Kahn, Brian H.; Teixeira, João; Irion, Fredrick W.

    2018-05-01

    Satellite observations are used to obtain vertical profiles of variance scaling of temperature (T) and specific humidity (q) in the atmosphere. A higher spatial resolution nadir retrieval at 13.5 km complements previous Atmospheric Infrared Sounder (AIRS) investigations with 45 km resolution retrievals and enables the derivation of power law scaling exponents to length scales as small as 55 km. We introduce a variable-sized circular-area Monte Carlo methodology to compute exponents instantaneously within the swath of AIRS that yields additional insight into scaling behavior. While this method is approximate and some biases are likely to exist within non-Gaussian portions of the satellite observational swaths of T and q, this method enables the estimation of scale-dependent behavior within instantaneous swaths for individual tropical and extratropical systems of interest. Scaling exponents are shown to fluctuate between β = -1 and -3 at scales ≥ 500 km, while at scales ≤ 500 km they are typically near β ≈ -2, with q slightly lower than T at the smallest scales observed. In the extratropics, the large-scale β is near -3. Within the tropics, however, the large-scale β for T is closer to -1 as small-scale moist convective processes dominate. In the tropics, q exhibits large-scale β between -2 and -3. The values of β are generally consistent with previous works of either time-averaged spatial variance estimates, or aircraft observations that require averaging over numerous flight observational segments. The instantaneous variance scaling methodology is relevant for cloud parameterization development and the assessment of time variability of scaling exponents.

  6. On the scaling limits in the Euclidean (quantum) field theory

    International Nuclear Information System (INIS)

    Gielerak, R.

    1983-01-01

    The author studies the concept of scaling limits in the context of the constructive field theory. He finds that the domain of attraction of a free massless Euclidean scalar field in the two-dimensional space time contains almost all Euclidean self-interacting models of quantum fields so far constructed. The renormalized scaling limit of the Wick polynomials of several self-interacting Euclidean field theory models are shown to be the same as in the free field theory. (Auth.)

  7. Fractional scaling of quantum walks on percolation lattices

    International Nuclear Information System (INIS)

    Kendon, Viv; Knott, Paul; Leung, Godfrey; Bailey, Joe

    2011-01-01

    Quantum walks can be used to model processes such as transport in spin chains and bio-molecules. The enhanced spreading and mixing properties of quantum walks compared with their classical counterparts have been well-studied on regular structures and also shown to be sensitive to defects and imperfections. Using numerical simulation, we study the spreading properties of quantum walks on percolation lattices for both bond and site percolation. The randomly missing edges or sites provide a controlled amount of disorder in the regular Cartesian lattice. In one dimension (the line) we introduce a simple model of quantum tunneling to allow the walk to proceed past the missing edges or sites. This allows the quantum walk to spread faster than a classical random walk for short times, but at longer times the disorder localises the quantum walk. In two dimensions, we observe fractional scaling of the spreading with the number of steps of the walk. For percolation above the 85% level, we obtain faster spreading than classical random walks on the full lattice.

  8. Open quantum maps from complex scaling of kicked scattering systems

    Science.gov (United States)

    Mertig, Normann; Shudo, Akira

    2018-04-01

    We derive open quantum maps from periodically kicked scattering systems and discuss the computation of their resonance spectra in terms of theoretically grounded methods, such as complex scaling and sufficiently weak absorbing potentials. In contrast, we also show that current implementations of open quantum maps, based on strong absorptive or even projective openings, fail to produce the resonance spectra of kicked scattering systems. This comparison pinpoints flaws in current implementations of open quantum maps, namely, the inability to separate resonance eigenvalues from the continuum as well as the presence of diffraction effects due to strong absorption. The reported deviations from the true resonance spectra appear, even if the openings do not affect the classical trapped set, and become appreciable for shorter-lived resonances, e.g., those associated with chaotic orbits. This makes the open quantum maps, which we derive in this paper, a valuable alternative for future explorations of quantum-chaotic scattering systems, for example, in the context of the fractal Weyl law. The results are illustrated for a quantum map model whose classical dynamics exhibits key features of ionization and a trapped set which is organized by a topological horseshoe.

  9. 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

  10. Efficient Geometry and Data Handling for Large-Scale Monte Carlo - Thermal-Hydraulics Coupling

    Science.gov (United States)

    Hoogenboom, J. Eduard

    2014-06-01

    Detailed coupling of thermal-hydraulics calculations to Monte Carlo reactor criticality calculations requires each axial layer of each fuel pin to be defined separately in the input to the Monte Carlo code in order to assign to each volume the temperature according to the result of the TH calculation, and if the volume contains coolant, also the density of the coolant. This leads to huge input files for even small systems. In this paper a methodology for dynamical assignment of temperatures with respect to cross section data is demonstrated to overcome this problem. The method is implemented in MCNP5. The method is verified for an infinite lattice with 3x3 BWR-type fuel pins with fuel, cladding and moderator/coolant explicitly modeled. For each pin 60 axial zones are considered with different temperatures and coolant densities. The results of the axial power distribution per fuel pin are compared to a standard MCNP5 run in which all 9x60 cells for fuel, cladding and coolant are explicitly defined and their respective temperatures determined from the TH calculation. Full agreement is obtained. For large-scale application the method is demonstrated for an infinite lattice with 17x17 PWR-type fuel assemblies with 25 rods replaced by guide tubes. Again all geometrical detailed is retained. The method was used in a procedure for coupled Monte Carlo and thermal-hydraulics iterations. Using an optimised iteration technique, convergence was obtained in 11 iteration steps.

  11. Scaling violations and perturbative quantum chromodynamics

    International Nuclear Information System (INIS)

    Barbieri, R.; d'Emilio, E.; Caneschi, L.; Curci, G.

    1979-01-01

    The authors try to understand the meaning of the recent data on scaling violations of the moments of the structure function F 3 measured in γ and anti γ deep inelastic scattering, and their relevance as a test of QCD. This is done by reducing to the minimum the theoretical machinery and prejudices and stressing the perturbative nature of the problem. This leads to a definition of the perturbation coupling constant αsub(s) (Q = 2.5 GeV) = 0.61 +- 0.06, in terms of which the corrective terms for all quantities computed so far turn out to be relatively small. (Auth.)

  12. The intrinsic scale of Quantum Chromo Dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Sommer, Rainer [DESY (Germany). Neumann Inst. for Computing

    2016-11-01

    We are presently checking that the necessarily finite size of the simulated grid does not affect the decay constants at the level of our precision and we are connecting the coupling at the smallest scale μ to the decay constants through simulations at matching grid spacings. In the summer 2016 we will be able to put the SuperMUC results and the analysis of the running coupling together and present our high quality result at the summer conferences on particle physics. It will represent a milestone in lattice QCD: the scales μ reached are an order of magnitude higher than ever before in the three-flavour theory. Consequently the α{sup 2} correction is truly small for the first time. In addition there is full control of the continuum limit. The large volume simulations were carried out in a GAUSS project on both SuperMUC and Juqueen, using the most suitable architecture for each grid size. The many smaller volume simulations were done at HLRN with a much smaller number of cores per simulation. The combination of these supercomputing resources is essential for carrying out such a challenging project. Once there is again a jump in compute resources by a factor of order 10, we would like to simulate the 4-flavour theory in a way where the decoupling of the heaviest quark from the low-energy physics is used.

  13. Phase Diagram of Hydrogen and a Hydrogen-Helium Mixture at Planetary Conditions by Quantum Monte Carlo Simulations

    Science.gov (United States)

    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.

  14. Communication: Calculation of interatomic forces and optimization of molecular geometry with auxiliary-field quantum Monte Carlo

    Science.gov (United States)

    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.

  15. A new scaling approach for the mesoscale simulation of magnetic domain structures using Monte Carlo simulations

    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.

  16. 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

  17. Scaling of the Coulomb Energy Due to Quantum Fluctuations in the Charge on a Quantum Dot

    DEFF Research Database (Denmark)

    Molenkamp, L. W; Flensberg, Karsten; Kemerink, M.

    1995-01-01

    The charging energy of a quantum dot is measured through the effect of its potential on the conductance of a second dot. This technique allows a measurement of the scaling of the dot's charging energy with the conductance of the tunnel barriers leading to the dot. We find that the charging energy...... scales quadratically with the reflection probability of the barriers. The observed power law agrees with a recent theory....

  18. Scale covariant physics: a 'quantum deformation' of classical electrodynamics

    International Nuclear Information System (INIS)

    Knoll, Yehonatan; Yavneh, Irad

    2010-01-01

    We present a deformation of classical electrodynamics, continuously depending on a 'quantum parameter', featuring manifest gauge, Poincare and scale covariance. The theory, dubbed extended charge dynamics (ECD), associates a certain length scale with each charge which, due to scale covariance, is an attribute of a solution, not a parameter of the theory. When the EM field experienced by an ECD charge is slowly varying over that length scale, the dynamics of the charge reduces to classical dynamics, its emitted radiation reduces to the familiar Lienard-Wiechert potential and the above length scale is identified as the charge's Compton length. It is conjectured that quantum mechanics describes statistical aspects of ensembles of ECD solutions, much like classical thermodynamics describes statistical aspects of ensembles of classical solutions. A unique 'remote sensing' feature of ECD, supporting that conjecture, is presented, along with an explanation for the illusion of a photon within a classical treatment of the EM field. Finally, a novel conservation law associated with the scale covariance of ECD is derived, indicating that the scale of a solution may 'drift' with time at a constant rate, much like translation covariance implies a uniform drift of the (average) position.

  19. Scaling the robustness of the solutions for quantum controllable problems

    International Nuclear Information System (INIS)

    Kallush, S.; Kosloff, R.

    2011-01-01

    The major task in quantum control theory is to find an external field that transforms the system from one state to another or executes a predetermined unitary transformation. We investigate the difficulty of computing the control field as the size of the Hilbert space is increased. In the models studied the controls form a small closed subalgebra of operators. Complete controllability is obtained by the commutators of the controls with the stationary Hamiltonian. We investigate the scaling of the computation effort required to converge a solution for the quantum control task with respect to the size of the Hilbert space. The models studied include the double-well Bose Hubbard model with the SU(2) control subalgebra and the Morse oscillator with the Heisenberg-Weil algebra. We find that for initial and target states that are classified as generalized coherent states (GCSs) of the control subalgebra the control field is easily found independent of the size of the Hilbert space. For such problems, a control field generated for a small system can serve as a pilot for finding the field for larger systems. Attempting to employ pilot fields that generate superpositions of GCSs or cat states failed. No relation was found between control solutions of different Hilbert space sizes. In addition the task of finding such a field scales unfavorably with Hilbert space sizes. We demonstrate the use of symmetry to obtain quantum transitions between states without phase information. Implications to quantum computing are discussed.

  20. Nonequilibrium dynamic critical scaling of the quantum Ising chain.

    Science.gov (United States)

    Kolodrubetz, Michael; Clark, Bryan K; Huse, David A

    2012-07-06

    We solve for the time-dependent finite-size scaling functions of the one-dimensional transverse-field Ising chain during a linear-in-time ramp of the field through the quantum critical point. We then simulate Mott-insulating bosons in a tilted potential, an experimentally studied system in the same equilibrium universality class, and demonstrate that universality holds for the dynamics as well. We find qualitatively athermal features of the scaling functions, such as negative spin correlations, and we show that they should be robustly observable within present cold atom experiments.

  1. 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

  2. Quantum critical scaling of fidelity in BCS-like model

    International Nuclear Information System (INIS)

    Adamski, Mariusz; Jedrzejewski, Janusz; Krokhmalskii, Taras

    2013-01-01

    We study scaling of the ground-state fidelity in neighborhoods of quantum critical points in a model of interacting spinful fermions—a BCS-like model. Due to the exact diagonalizability of the model, in one and higher dimensions, scaling of the ground-state fidelity can be analyzed numerically with great accuracy, not only for small systems but also for macroscopic ones, together with the crossover region between them. Additionally, in the one-dimensional case we have been able to derive a number of analytical formulas for fidelity and show that they accurately fit our numerical results; these results are reported in the paper. Besides regular critical points and their neighborhoods, where well-known scaling laws are obeyed, there is the multicritical point and critical points in its proximity where anomalous scaling behavior is found. We also consider scaling of fidelity in neighborhoods of critical points where fidelity oscillates strongly as the system size or the chemical potential is varied. Our results for a one-dimensional version of a BCS-like model are compared with those obtained recently by Rams and Damski in similar studies of a quantum spin chain—an anisotropic XY model in a transverse magnetic field. (paper)

  3. Challenges in large scale quantum mechanical calculations: Challenges in large scale quantum mechanical calculations

    Energy Technology Data Exchange (ETDEWEB)

    Ratcliff, Laura E. [Argonne Leadership Computing Facility, Argonne National Laboratory, Lemon IL USA; Mohr, Stephan [Department of Computer Applications in Science and Engineering, Barcelona Supercomputing Center (BSC-CNS), Barcelona Spain; Huhs, Georg [Department of Computer Applications in Science and Engineering, Barcelona Supercomputing Center (BSC-CNS), Barcelona Spain; Deutsch, Thierry [University Grenoble Alpes, INAC-MEM, Grenoble France; CEA, INAC-MEM, Grenoble France; Masella, Michel [Laboratoire de Biologie Structurale et Radiologie, Service de Bioénergétique, Biologie Structurale et Mécanisme, Institut de Biologie et de Technologie de Saclay, CEA Saclay, Gif-sur-Yvette Cedex France; Genovese, Luigi [University Grenoble Alpes, INAC-MEM, Grenoble France; CEA, INAC-MEM, Grenoble France

    2016-11-07

    During the past decades, quantum mechanical methods have undergone an amazing transition from pioneering investigations of experts into a wide range of practical applications, made by a vast community of researchers. First principles calculations of systems containing up to a few hundred atoms have become a standard in many branches of science. The sizes of the systems which can be simulated have increased even further during recent years, and quantum-mechanical calculations of systems up to many thousands of atoms are nowadays possible. This opens up new appealing possibilities, in particular for interdisciplinary work, bridging together communities of different needs and sensibilities. In this review we will present the current status of this topic, and will also give an outlook on the vast multitude of applications, challenges and opportunities stimulated by electronic structure calculations, making this field an important working tool and bringing together researchers of many different domains.

  4. Quantum Coherence and Random Fields at Mesoscopic Scales

    International Nuclear Information System (INIS)

    Rosenbaum, Thomas F.

    2016-01-01

    We seek to explore and exploit model, disordered and geometrically frustrated magnets where coherent spin clusters stably detach themselves from their surroundings, leading to extreme sensitivity to finite frequency excitations and the ability to encode information. Global changes in either the spin concentration or the quantum tunneling probability via the application of an external magnetic field can tune the relative weights of quantum entanglement and random field effects on the mesoscopic scale. These same parameters can be harnessed to manipulate domain wall dynamics in the ferromagnetic state, with technological possibilities for magnetic information storage. Finally, extensions from quantum ferromagnets to antiferromagnets promise new insights into the physics of quantum fluctuations and effective dimensional reduction. A combination of ac susceptometry, dc magnetometry, noise measurements, hole burning, non-linear Fano experiments, and neutron diffraction as functions of temperature, magnetic field, frequency, excitation amplitude, dipole concentration, and disorder address issues of stability, overlap, coherence, and control. We have been especially interested in probing the evolution of the local order in the progression from spin liquid to spin glass to long-range-ordered magnet.

  5. Quantum Coherence and Random Fields at Mesoscopic Scales

    Energy Technology Data Exchange (ETDEWEB)

    Rosenbaum, Thomas F. [Univ. of Chicago, IL (United States)

    2016-03-01

    We seek to explore and exploit model, disordered and geometrically frustrated magnets where coherent spin clusters stably detach themselves from their surroundings, leading to extreme sensitivity to finite frequency excitations and the ability to encode information. Global changes in either the spin concentration or the quantum tunneling probability via the application of an external magnetic field can tune the relative weights of quantum entanglement and random field effects on the mesoscopic scale. These same parameters can be harnessed to manipulate domain wall dynamics in the ferromagnetic state, with technological possibilities for magnetic information storage. Finally, extensions from quantum ferromagnets to antiferromagnets promise new insights into the physics of quantum fluctuations and effective dimensional reduction. A combination of ac susceptometry, dc magnetometry, noise measurements, hole burning, non-linear Fano experiments, and neutron diffraction as functions of temperature, magnetic field, frequency, excitation amplitude, dipole concentration, and disorder address issues of stability, overlap, coherence, and control. We have been especially interested in probing the evolution of the local order in the progression from spin liquid to spin glass to long-range-ordered magnet.

  6. Quantum universe on extremely small space-time scales

    International Nuclear Information System (INIS)

    Kuzmichev, V.E.; Kuzmichev, V.V.

    2010-01-01

    The semiclassical approach to the quantum geometrodynamical model is used for the description of the properties of the Universe on extremely small space-time scales. Under this approach, the matter in the Universe has two components of the quantum nature which behave as antigravitating fluids. The first component does not vanish in the limit h → 0 and can be associated with dark energy. The second component is described by an extremely rigid equation of state and goes to zero after the transition to large spacetime scales. On small space-time scales, this quantum correction turns out to be significant. It determines the geometry of the Universe near the initial cosmological singularity point. This geometry is conformal to a unit four-sphere embedded in a five-dimensional Euclidean flat space. During the consequent expansion of the Universe, when reaching the post-Planck era, the geometry of the Universe changes into that conformal to a unit four-hyperboloid in a five-dimensional Lorentzsignatured flat space. This agrees with the hypothesis about the possible change of geometry after the origin of the expanding Universe from the region near the initial singularity point. The origin of the Universe can be interpreted as a quantum transition of the system from a region in the phase space forbidden for the classical motion, but where a trajectory in imaginary time exists, into a region, where the equations of motion have the solution which describes the evolution of the Universe in real time. Near the boundary between two regions, from the side of real time, the Universe undergoes almost an exponential expansion which passes smoothly into the expansion under the action of radiation dominating over matter which is described by the standard cosmological model.

  7. Towards scaling up trapped ion quantum information processing

    International Nuclear Information System (INIS)

    Leibfried, D.; Wineland, D. J.; Blakestad, R. B.; Bollinger, J. J.; Britton, J.; Chiaverini, J.; Epstein, R. J.; Itano, W. M.; Jost, J. D.; Knill, E.; Langer, C.; Ozeri, R.; Reichle, R.; Seidelin, S.; Shiga, N.; Wesenberg, J. H.

    2007-01-01

    Recent theoretical advances have identified several computational algorithms that can be implemented utilizing quantum information processing (QIP), which gives an exponential speedup over the corresponding (known) algorithms on conventional computers. QIP makes use of the counter-intuitive properties of quantum mechanics, such as entanglement and the superposition principle. Unfortunately it has so far been impossible to build a practical QIP system that outperforms conventional computers. Atomic ions confined in an array of interconnected traps represent a potentially scalable approach to QIP. All basic requirements have been experimentally demonstrated in one and two qubit experiments. The remaining task is to scale the system to many qubits while minimizing and correcting errors in the system. While this requires extremely challenging technological improvements, no fundamental roadblocks are currently foreseen.

  8. Multiple-scale approach for the expansion scaling of superfluid quantum gases

    International Nuclear Information System (INIS)

    Egusquiza, I. L.; Valle Basagoiti, M. A.; Modugno, M.

    2011-01-01

    We present a general method, based on a multiple-scale approach, for deriving the perturbative solutions of the scaling equations governing the expansion of superfluid ultracold quantum gases released from elongated harmonic traps. We discuss how to treat the secular terms appearing in the usual naive expansion in the trap asymmetry parameter ε and calculate the next-to-leading correction for the asymptotic aspect ratio, with significant improvement over the previous proposals.

  9. The full-scale Emplacement (FE) Experiment at the Mont Terri URL

    International Nuclear Information System (INIS)

    Mueller, H.R.; Weber, H.P.; Koehler, S.; Vogt, T.; Vietor, T.

    2012-01-01

    Document available in extended abstract form only. The Full-Scale Emplacement (FE) Experiment at the Mont Terri underground research laboratory (URL) is a full-scale heater test in a clay-rich formation. It simulates the construction, waste emplacement and backfilling of a spent fuel (SF) / vitrified high-level waste (HLW) repository tunnel as realistically as possible. The entire experiment implementation as well as the post-closure THM(C) evolution will be monitored using several hundred sensors. These are distributed in the host rock in the near- and far-field, the tunnel lining, the engineered barrier system and on the heaters. The aim of this experiment is to investigate HLW repository-induced thermo-hydro-mechanical (THM) coupled effects on the host rock and the validation of existing coupled THM models. A further aim is the verification of the technical feasibility of constructing a 50 m repository section at full scale with all relevant components using standard industrial equipment. Finally, the experiment will demonstrate the canister and buffer emplacement procedures for underground conditions based on the Swiss disposal concept. Experimental layout The FE experiment is based on the Swiss disposal concept for SF / HLW. The 50 m long test gallery, at the end of the former MB test tunnel in the Mont Terri URL, will be realised with a diameter of approx. 3 m. In the experiment gallery, 3 heaters with dimensions similar to those of waste canisters will be emplaced on top of abutments built of bentonite blocks. The remaining space will be backfilled with compacted bentonite pellets. The experiment will be sealed off towards the start niche with a concrete plug holding the buffer in place and reducing air and water fluxes. The first scoping calculations and design modelling for the 'far-field' instrumentation have been completed; these works have been carried out using CodeBRIGHT and the multiphase flow simulator TOUGH2. With an initial heat output of 1500 W

  10. Linear-scaling quantum mechanical methods for excited states.

    Science.gov (United States)

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

    2012-05-21

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

  11. Computation of Ground-State Properties in Molecular Systems: Back-Propagation with Auxiliary-Field Quantum Monte Carlo.

    Science.gov (United States)

    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.

  12. 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.

  13. Nature of Interlayer Binding and Stacking of sp–sp 2 Hybridized Carbon Layers: A Quantum Monte Carlo Study

    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.

  14. A multi-agent quantum Monte Carlo model for charge transport: Application to organic field-effect transistors

    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

  15. A multi-agent quantum Monte Carlo model for charge transport: Application to organic field-effect transistors

    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.

  16. 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.

  17. 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.

  18. Multi-Scale Coupling Between Monte Carlo Molecular Simulation and Darcy-Scale Flow in Porous Media

    KAUST Repository

    Saad, Ahmed Mohamed

    2016-06-01

    In this work, an efficient coupling between Monte Carlo (MC) molecular simulation and Darcy-scale flow in porous media is presented. The cell centered finite difference method with non-uniform rectangular mesh were used to discretize the simulation domain and solve the governing equations. To speed up the MC simulations, we implemented a recently developed scheme that quickly generates MC Markov chains out of pre-computed ones, based on the reweighting and reconstruction algorithm. This method astonishingly reduces the required computational times by MC simulations from hours to seconds. To demonstrate the strength of the proposed coupling in terms of computational time efficiency and numerical accuracy in fluid properties, various numerical experiments covering different compressible single-phase flow scenarios were conducted. The novelty in the introduced scheme is in allowing an efficient coupling of the molecular scale and the Darcy\\'s one in reservoir simulators. This leads to an accurate description of thermodynamic behavior of the simulated reservoir fluids; consequently enhancing the confidence in the flow predictions in porous media.

  19. Quantum critical scaling for field-induced quantum phase transition in a periodic Anderson-like model polymer chain

    Energy Technology Data Exchange (ETDEWEB)

    Ding, L.J., E-mail: dinglinjie82@126.com; Zhong, Y.

    2017-07-15

    Highlights: • The quantum critical scaling is investigated by Green’s function theory. • The obtained power-law critical exponents (β, δ and α) obey the critical scaling relation α + β(1 + δ) = 2. • The scaling hypothesis equations are proposed to verify the scaling analysis. - Abstract: The quantum phase transition and thermodynamics of a periodic Anderson-like polymer chain in a magnetic field are investigated by Green’s function theory. The T-h phase diagram is explored, wherein a crossover temperature T{sup ∗} denoting the gapless phase crossover into quantum critical regimes, smoothly connects near the critical fields to the universal linear line T{sup ∗} ∼ (h − h{sub c,s}), and ends at h{sub c,s}, providing a new route to capture quantum critical point (QCP). The quantum critical scaling around QCPs is demonstrated by analyzing magnetization, specific heat and Grüneisen parameter Γ{sub h}, which provide direct access to distill the power-law critical exponents (β, δ and α) obeying the critical scaling relation α + β(1 + δ) = 2, analogous to the quantum spin system. Furthermore, scaling hypothesis equations are proposed to check the scaling analysis, for which all the data collapse onto a single curve or two independent branches for the plot against an appropriate scaling variable, indicating the self-consistency and reliability of the obtained critical exponents.

  20. Fuzzy Matching Based on Gray-scale Difference for Quantum Images

    Science.gov (United States)

    Luo, GaoFeng; Zhou, Ri-Gui; Liu, XingAo; Hu, WenWen; Luo, Jia

    2018-05-01

    Quantum image processing has recently emerged as an essential problem in practical tasks, e.g. real-time image matching. Previous studies have shown that the superposition and entanglement of quantum can greatly improve the efficiency of complex image processing. In this paper, a fuzzy quantum image matching scheme based on gray-scale difference is proposed to find out the target region in a reference image, which is very similar to the template image. Firstly, we employ the proposed enhanced quantum representation (NEQR) to store digital images. Then some certain quantum operations are used to evaluate the gray-scale difference between two quantum images by thresholding. If all of the obtained gray-scale differences are not greater than the threshold value, it indicates a successful fuzzy matching of quantum images. Theoretical analysis and experiments show that the proposed scheme performs fuzzy matching at a low cost and also enables exponentially significant speedup via quantum parallel computation.

  1. Exploring quantum control landscapes: Topology, features, and optimization scaling

    International Nuclear Information System (INIS)

    Moore, Katharine W.; Rabitz, Herschel

    2011-01-01

    Quantum optimal control experiments and simulations have successfully manipulated the dynamics of systems ranging from atoms to biomolecules. Surprisingly, these collective works indicate that the effort (i.e., the number of algorithmic iterations) required to find an optimal control field appears to be essentially invariant to the complexity of the system. The present work explores this matter in a series of systematic optimizations of the state-to-state transition probability on model quantum systems with the number of states N ranging from 5 through 100. The optimizations occur over a landscape defined by the transition probability as a function of the control field. Previous theoretical studies on the topology of quantum control landscapes established that they should be free of suboptimal traps under reasonable physical conditions. The simulations in this work include nearly 5000 individual optimization test cases, all of which confirm this prediction by fully achieving optimal population transfer of at least 99.9% on careful attention to numerical procedures to ensure that the controls are free of constraints. Collectively, the simulation results additionally show invariance of required search effort to system dimension N. This behavior is rationalized in terms of the structural features of the underlying control landscape. The very attractive observed scaling with system complexity may be understood by considering the distance traveled on the control landscape during a search and the magnitude of the control landscape slope. Exceptions to this favorable scaling behavior can arise when the initial control field fluence is too large or when the target final state recedes from the initial state as N increases.

  2. Inertial Spontaneous Symmetry Breaking and Quantum Scale Invariance

    Energy Technology Data Exchange (ETDEWEB)

    Ferreira, Pedro G. [Oxford U.; Hill, Christopher T. [Fermilab; Ross, Graham G. [Oxford U., Theor. Phys.

    2018-01-23

    Weyl invariant theories of scalars and gravity can generate all mass scales spontaneously, initiated by a dynamical process of "inertial spontaneous symmetry breaking" that does not involve a potential. This is dictated by the structure of the Weyl current, $K_\\mu$, and a cosmological phase during which the universe expands and the Einstein-Hilbert effective action is formed. Maintaining exact Weyl invariance in the renormalised quantum theory is straightforward when renormalisation conditions are referred back to the VEV's of fields in the action of the theory, which implies a conserved Weyl current. We do not require scale invariant regulators. We illustrate the computation of a Weyl invariant Coleman-Weinberg potential.

  3. Energy scales and magnetoresistance at a quantum critical point

    Energy Technology Data Exchange (ETDEWEB)

    Shaginyan, V.R. [Petersburg Nuclear Physics Institute, RAS, Gatchina, 188300 (Russian Federation); Racah Institute of Physics, Hebrew University, Jerusalem 91904 (Israel); CTSPS, Clark Atlanta University, Atlanta, GA 30314 (United States)], E-mail: vrshag@thd.pnpi.spb.ru; Amusia, M.Ya. [Racah Institute of Physics, Hebrew University, Jerusalem 91904 (Israel); Msezane, A.Z. [CTSPS, Clark Atlanta University, Atlanta, GA 30314 (United States); Popov, K.G. [Komi Science Center, Ural Division, RAS, 3a Chernova street, Syktyvkar, 167982 (Russian Federation); Stephanovich, V.A. [Opole University, Institute of Mathematics and Informatics, Opole, 45-052 (Poland)

    2009-03-02

    The magnetoresistance (MR) of CeCoIn{sub 5} is notably different from that in many conventional metals. We show that a pronounced crossover from negative to positive MR at elevated temperatures and fixed magnetic fields is determined by the scaling behavior of quasiparticle effective mass. At a quantum critical point (QCP) this dependence generates kinks (crossover points from fast to slow growth) in thermodynamic characteristics (like specific heat, magnetization, etc.) at some temperatures when a strongly correlated electron system transits from the magnetic field induced Landau-Fermi liquid (LFL) regime to the non-Fermi liquid (NFL) one taking place at rising temperatures. We show that the above kink-like peculiarity separates two distinct energy scales in QCP vicinity - low temperature LFL scale and high temperature one related to NFL regime. Our comprehensive theoretical analysis of experimental data permits to reveal for the first time new MR and kinks scaling behavior as well as to identify the physical reasons for above energy scales.

  4. Comparison of different tree sap flow up-scaling procedures using Monte-Carlo simulations

    Science.gov (United States)

    Tatarinov, Fyodor; Preisler, Yakir; Roahtyn, Shani; Yakir, Dan

    2015-04-01

    An important task in determining forest ecosystem water balance is the estimation of stand transpiration, allowing separating evapotranspiration into transpiration and soil evaporation. This can be based on up-scaling measurements of sap flow in representative trees (SF), which can be done by different mathematical algorithms. The aim of the present study was to evaluate the error associated with different up-scaling algorithms under different conditions. Other types of errors (such as, measurement error, within tree SF variability, choice of sample plot etc.) were not considered here. A set of simulation experiments using Monte-Carlo technique was carried out and three up-scaling procedures were tested. (1) Multiplying mean stand sap flux density based on unit sapwood cross-section area (SFD) by total sapwood area (Klein et al, 2014); (2) deriving of linear dependence of tree sap flow on tree DBH and calculating SFstand using predicted SF by DBH classes and stand DBH distribution (Cermak et al., 2004); (3) same as method 2 but using non-linear dependency. Simulations were performed under different SFD(DBH) slope (bs, positive, negative, zero); different DBH and SFD standard deviations (Δd and Δs, respectively) and DBH class size. It was assumed that all trees in a unit area are measured and the total SF of all trees in the experimental plot was taken as the reference SFstand value. Under negative bs all models tend to overestimate SFstand and the error increases exponentially with decreasing bs. Under bs >0 all models tend to underestimate SFstand, but the error is much smaller than for bs

  5. On the predictivity of pore-scale simulations: estimating uncertainties with multilevel Monte Carlo

    KAUST Repository

    Icardi, Matteo

    2016-02-08

    A fast method with tunable accuracy is proposed to estimate errors and uncertainties in pore-scale and Digital Rock Physics (DRP) problems. The overall predictivity of these studies can be, in fact, hindered by many factors including sample heterogeneity, computational and imaging limitations, model inadequacy and not perfectly known physical parameters. The typical objective of pore-scale studies is the estimation of macroscopic effective parameters such as permeability, effective diffusivity and hydrodynamic dispersion. However, these are often non-deterministic quantities (i.e., results obtained for specific pore-scale sample and setup are not totally reproducible by another “equivalent” sample and setup). The stochastic nature can arise due to the multi-scale heterogeneity, the computational and experimental limitations in considering large samples, and the complexity of the physical models. These approximations, in fact, introduce an error that, being dependent on a large number of complex factors, can be modeled as random. We propose a general simulation tool, based on multilevel Monte Carlo, that can reduce drastically the computational cost needed for computing accurate statistics of effective parameters and other quantities of interest, under any of these random errors. This is, to our knowledge, the first attempt to include Uncertainty Quantification (UQ) in pore-scale physics and simulation. The method can also provide estimates of the discretization error and it is tested on three-dimensional transport problems in heterogeneous materials, where the sampling procedure is done by generation algorithms able to reproduce realistic consolidated and unconsolidated random sphere and ellipsoid packings and arrangements. A totally automatic workflow is developed in an open-source code [2015. https://bitbucket.org/micardi/porescalemc.], that include rigid body physics and random packing algorithms, unstructured mesh discretization, finite volume solvers

  6. Antiferroelectric polarization switching and dynamic scaling of energy storage: A Monte Carlo simulation

    Science.gov (United States)

    Huang, B. Y.; Lu, Z. X.; Zhang, Y.; Xie, Y. L.; Zeng, M.; Yan, Z. B.; Liu, J.-M.

    2016-05-01

    The polarization-electric field hysteresis loops and the dynamics of polarization switching in a two-dimensional antiferroelectric (AFE) lattice submitted to a time-oscillating electric field E(t) of frequency f and amplitude E0, is investigated using Monte Carlo simulation based on the Landau-Devonshire phenomenological theory on antiferroelectrics. It is revealed that the AFE double-loop hysteresis area A, i.e., the energy loss in one cycle of polarization switching, exhibits the single-peak frequency dispersion A(f), suggesting the unique characteristic time for polarization switching, which is independent of E0 as long as E0 is larger than the quasi-static coercive field for the antiferroelectric-ferroelectric transitions. However, the dependence of recoverable stored energy W on amplitude E0 seems to be complicated depending on temperature T and frequency f. A dynamic scaling behavior of the energy loss dispersion A(f) over a wide range of E0 is obtained, confirming the unique characteristic time for polarization switching of an AFE lattice. The present simulation may shed light on the dynamics of energy storage and release in AFE thin films.

  7. Improvement of Monte Carlo code A3MCNP for large-scale shielding problems

    International Nuclear Information System (INIS)

    Miyake, Y.; Ohmura, M.; Hasegawa, T.; Ueki, K.; Sato, O.; Haghighat, A.; Sjoden, G.E.

    2004-01-01

    A 3 MCNP (Automatic Adjoint Accelerated MCNP) is a revised version of the MCNP Monte Carlo code, that automatically prepares variance reduction parameters for the CADIS (Consistent Adjoint Driven Importance Sampling) methodology. Using a deterministic 'importance' (or adjoint) function, CADIS performs source and transport biasing within the weight-window technique. The current version of A 3 MCNP uses the 3-D Sn transport TORT code to determine a 3-D importance function distribution. Based on simulation of several real-life problems, it is demonstrated that A 3 MCNP provides precise calculation results with a remarkably short computation time by using the proper and objective variance reduction parameters. However, since the first version of A 3 MCNP provided only a point source configuration option for large-scale shielding problems, such as spent-fuel transport casks, a large amount of memory may be necessary to store enough points to properly represent the source. Hence, we have developed an improved version of A 3 MCNP (referred to as A 3 MCNPV) which has a volumetric source configuration option. This paper describes the successful use of A 3 MCNPV for a concrete cask streaming problem and a PWR dosimetry problem. (author)

  8. Implementation of the full-scale emplacement (FE) experiment at the Mont Terri rock laboratory

    Energy Technology Data Exchange (ETDEWEB)

    Müller, H.R.; Garitte, B.; Vogt, T.; and others

    2017-04-15

    Opalinus Clay is currently being assessed as the host rock for a deep geological repository for high-level and low- and intermediate-level radioactive wastes in Switzerland. Within this framework, the 'Full-Scale Emplacement' (FE) experiment was initiated at the Mont Terri rock laboratory close to the small town of St-Ursanne in Switzerland. The FE experiment simulates, as realistically as possible, the construction, waste emplacement, backfilling and early post-closure evolution of a spent fuel/vitrified high-level waste disposal tunnel according to the Swiss repository concept. The main aim of this multiple heater test is the investigation of repository-induced thermo-hydro-mechanical (THM) coupled effects on the host rock at this scale and the validation of existing coupled THM models. For this, several hundred sensors were installed in the rock, the tunnel lining, the bentonite buffer, the heaters and the plug. This paper is structured according to the implementation timeline of the FE experiment. It documents relevant details about the instrumentation, the tunnel construction, the production of the bentonite blocks and the highly compacted 'granulated bentonite mixture' (GBM), the development and construction of the prototype 'backfilling machine' (BFM) and its testing for horizontal GBM emplacement. Finally, the plug construction and the start of all 3 heaters (with a thermal output of 1350 Watt each) in February 2015 are briefly described. In this paper, measurement results representative of the different experimental steps are also presented. Tunnel construction aspects are discussed on the basis of tunnel wall displacements, permeability testing and relative humidity measurements around the tunnel. GBM densities achieved with the BFM in the different off-site mock-up tests and, finally, in the FE tunnel are presented. Finally, in situ thermal conductivity and temperature measurements recorded during the first heating months

  9. Fate of the open-shell singlet ground state in the experimentally accessible acenes: A quantum Monte Carlo study

    Science.gov (United States)

    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.

  10. Entanglement scaling at first order quantum phase transitions

    Science.gov (United States)

    Yuste, A.; Cartwright, C.; De Chiara, G.; Sanpera, A.

    2018-04-01

    First order quantum phase transitions (1QPTs) are signalled, in the thermodynamic limit, by discontinuous changes in the ground state properties. These discontinuities affect expectation values of observables, including spatial correlations. When a 1QPT is crossed in the vicinity of a second order one, due to the correlation length divergence of the latter, the corresponding ground state is modified and it becomes increasingly difficult to determine the order of the transition when the size of the system is finite. Here we show that, in such situations, it is possible to apply finite size scaling (FSS) to entanglement measures, as it has recently been done for the order parameters and the energy gap, in order to recover the correct thermodynamic limit (Campostrini et al 2014 Phys. Rev. Lett. 113 070402). Such a FSS can unambiguously discriminate between first and second order phase transitions in the vicinity of multicritical points even when the singularities displayed by entanglement measures lead to controversial results.

  11. Recent development of linear scaling quantum theories in GAMESS

    Energy Technology Data Exchange (ETDEWEB)

    Choi, Cheol Ho [Kyungpook National Univ., Daegu (Korea, Republic of)

    2003-06-01

    Linear scaling quantum theories are reviewed especially focusing on the method adopted in GAMESS. The three key translation equations of the fast multipole method (FMM) are deduced from the general polypolar expansions given earlier by Steinborn and Rudenberg. Simplifications are introduced for the rotation-based FMM that lead to a very compact FMM formalism. The OPS (optimum parameter searching) procedure, a stable and efficient way of obtaining the optimum set of FMM parameters, is established with complete control over the tolerable error {epsilon}. In addition, a new parallel FMM algorithm requiring virtually no inter-node communication, is suggested which is suitable for the parallel construction of Fock matrices in electronic structure calculations.

  12. 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

  13. Measuring the scale parameter of quantum chromodynamics at CHEER

    International Nuclear Information System (INIS)

    Krauss, L.M.

    1981-01-01

    The possibility of measuring the scale parameter of quantum chromodynamics, Λsub(s), at CHEER is discussed. Rationale for the measurement of this quantity are given, along with a discussion of the theoretical difficulties involved. The meaurement of the Q 2 dependence of structure functions and their moments, and methods of measuring αsub(s) and its Q 2 evolution, are discussed, and arguments are given for the advantages and disadvantages of going to high Q 2 values at CHEER. It is concluded that while sensitivity to Λ is lowered at high Q 2 , CHEER will, in principle, be able to provide the first clean measurements of Λ, free from almost all the theoretical confusion involved in interpretations of present data

  14. Physical interpretation of Monte Carlo wave-function and stochastic Schroedinger equation methods for cavity quantum electrodynamics

    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

  15. Geomechanical behaviour of Opalinus Clay at multiple scales: results from Mont Terri rock laboratory (Switzerland)

    Energy Technology Data Exchange (ETDEWEB)

    Amann, F.; Wild, K.M.; Loew, S. [Institute of Geology, Engineering Geology, Swiss Federal Institute of Technology, Zurich (Switzerland); Yong, S. [Knight Piesold Ltd, Vancouver (Canada); Thoeny, R. [Grundwasserschutz und Entsorgung, AF-Consult Switzerland AG, Baden (Switzerland); Frank, E. [Sektion Geologie (GEOL), Eidgenössisches Nuklear-Sicherheitsinspektorat (ENSI), Brugg (Switzerland)

    2017-04-15

    The paper represents a summary about our research projects conducted between 2003 and 2015 related to the mechanical behaviour of Opalinus Clay at Mont Terri. The research summarized covers a series of laboratory and field tests that address the brittle failure behaviour of Opalinus Clay, its undrained and effective strength, the dependency of petro-physical and mechanical properties on total suction, hydro-mechanically coupled phenomena and the development of a damage zone around excavations. On the laboratory scale, even simple laboratory tests are difficult to interpret and uncertainties remain regarding the representativeness of the results. We show that suction may develop rapidly after core extraction and substantially modifies the strength, stiffness, and petro-physical properties of Opalinus Clay. Consolidated undrained tests performed on fully saturated specimens revealed a relatively small true cohesion and confirmed the strong hydro-mechanically coupled behaviour of this material. Strong hydro-mechanically coupled processes may explain the stability of cores and tunnel excavations in the short term. Pore-pressure effects may cause effective stress states that favour stability in the short term but may cause longer-term deformations and damage as the pore-pressure dissipates. In-situ observations show that macroscopic fracturing is strongly influenced by bedding planes and faults planes. In tunnel sections where opening or shearing along bedding planes or faults planes is kinematically free, the induced fracture type is strongly dependent on the fault plane frequency and orientation. A transition from extensional macroscopic failure to shearing can be observed with increasing fault plane frequency. In zones around the excavation where bedding plane shearing/shearing along tectonic fault planes is kinematically restrained, primary extensional type fractures develop. In addition, heterogeneities such as single tectonic fault planes or fault zones

  16. Microscopic distribution functions, structure, and kinetic energy of liquid and solid neon: Quantum Monte Carlo simulations

    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

  17. 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.

  18. New Advancements in the Study of the Uniform Electron Gas with Full Configuration Interaction Quantum Monte Carlo

    Science.gov (United States)

    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.

  19. The ground state tunneling splitting and the zero point energy of malonaldehyde: a quantum Monte Carlo determination.

    Science.gov (United States)

    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.

  20. Quantum Monte Carlo Computations of Phase Stability, Equations of State, and Elasticity of High-Pressure Silica

    Science.gov (United States)

    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.

  1. Quantum gravity fluctuations flatten the Planck-scale Higgs potential

    Science.gov (United States)

    Eichhorn, Astrid; Hamada, Yuta; Lumma, Johannes; Yamada, Masatoshi

    2018-04-01

    We investigate asymptotic safety of a toy model of a singlet-scalar extension of the Higgs sector including two real scalar fields under the impact of quantum-gravity fluctuations. Employing functional renormalization group techniques, we search for fixed points of the system which provide a tentative ultraviolet completion of the system. We find that in a particular regime of the gravitational parameter space the canonically marginal and relevant couplings in the scalar sector—including the mass parameters—become irrelevant at the ultraviolet fixed point. The infrared potential for the two scalars that can be reached from that fixed point is fully predicted and features no free parameters. In the remainder of the gravitational parameter space, the values of the quartic couplings in our model are predicted. In light of these results, we discuss whether the singlet-scalar could be a dark-matter candidate. Furthermore, we highlight how "classical scale invariance" in the sense of a flat potential of the scalar sector at the Planck scale could arise as a consequence of asymptotic safety.

  2. Scale invariance in chaotic time series: Classical and quantum examples

    Science.gov (United States)

    Landa, Emmanuel; Morales, Irving O.; Stránský, Pavel; Fossion, Rubén; Velázquez, Victor; López Vieyra, J. C.; Frank, Alejandro

    Important aspects of chaotic behavior appear in systems of low dimension, as illustrated by the Map Module 1. It is indeed a remarkable fact that all systems tha make a transition from order to disorder display common properties, irrespective of their exacta functional form. We discuss evidence for 1/f power spectra in the chaotic time series associated in classical and quantum examples, the one-dimensional map module 1 and the spectrum of 48Ca. A Detrended Fluctuation Analysis (DFA) method is applied to investigate the scaling properties of the energy fluctuations in the spectrum of 48Ca obtained with a large realistic shell model calculation (ANTOINE code) and with a random shell model (TBRE) calculation also in the time series obtained with the map mod 1. We compare the scale invariant properties of the 48Ca nuclear spectrum sith similar analyses applied to the RMT ensambles GOE and GDE. A comparison with the corresponding power spectra is made in both cases. The possible consequences of the results are discussed.

  3. Observing a scale anomaly and a universal quantum phase transition in graphene.

    Science.gov (United States)

    Ovdat, O; Mao, Jinhai; Jiang, Yuhang; Andrei, E Y; Akkermans, E

    2017-09-11

    One of the most interesting predictions resulting from quantum physics, is the violation of classical symmetries, collectively referred to as anomalies. A remarkable class of anomalies occurs when the continuous scale symmetry of a scale-free quantum system is broken into a discrete scale symmetry for a critical value of a control parameter. This is an example of a (zero temperature) quantum phase transition. Such an anomaly takes place for the quantum inverse square potential known to describe 'Efimov physics'. Broken continuous scale symmetry into discrete scale symmetry also appears for a charged and massless Dirac fermion in an attractive 1/r Coulomb potential. The purpose of this article is to demonstrate the universality of this quantum phase transition and to present convincing experimental evidence of its existence for a charged and massless fermion in an attractive Coulomb potential as realized in graphene.When the continuous scale symmetry of a quantum system is broken, anomalies occur which may lead to quantum phase transitions. Here, the authors provide evidence for such a quantum phase transition in the attractive Coulomb potential of vacancies in graphene, and further envision its universality for diverse physical systems.

  4. Development of a hybrid multi-scale phantom for Monte-Carlo based internal dosimetry

    International Nuclear Information System (INIS)

    Marcatili, S.; Villoing, D.; Bardies, M.

    2015-01-01

    Full text of publication follows. Aim: in recent years several phantoms were developed for radiopharmaceutical dosimetry in clinical and preclinical settings. Voxel-based models (Zubal, Max/Fax, ICRP110) were developed to reach a level of realism that could not be achieved by mathematical models. In turn, 'hybrid' models (XCAT, MOBY/ROBY, Mash/Fash) allow a further degree of versatility by offering the possibility to finely tune each model according to various parameters. However, even 'hybrid' models require the generation of a voxel version for Monte-Carlo modeling of radiation transport. Since absorbed dose simulation time is strictly related to geometry spatial sampling, a compromise should be made between phantom realism and simulation speed. This trade-off leads on one side in an overestimation of the size of small radiosensitive structures such as the skin or hollow organs' walls, and on the other hand to unnecessarily detailed voxellization of large, homogeneous structures. The Aim of this work is to develop a hybrid multi-resolution phantom model for Geant4 and Gate, to better characterize energy deposition in small structures while preserving reasonable computation times. Materials and Methods: we have developed a pipeline for the conversion of preexisting phantoms into a multi-scale Geant4 model. Meshes of each organ are created from raw binary images of a phantom and then voxellized to the smallest spatial sampling required by the user. The user can then decide to re-sample the internal part of each organ, while leaving a layer of smallest voxels at the edge of the organ. In this way, the realistic shape of the organ is maintained while reducing the voxel number in the inner part. For hollow organs, the wall is always modeled using the smallest voxel sampling. This approach allows choosing different voxel resolutions for each organ according to a specific application. Results: preliminary results show that it is possible to

  5. Monte Carlo sensitivity analysis of an Eulerian large-scale air pollution model

    International Nuclear Information System (INIS)

    Dimov, I.; Georgieva, R.; Ostromsky, Tz.

    2012-01-01

    Variance-based approaches for global sensitivity analysis have been applied and analyzed to study the sensitivity of air pollutant concentrations according to variations of rates of chemical reactions. The Unified Danish Eulerian Model has been used as a mathematical model simulating a remote transport of air pollutants. Various Monte Carlo algorithms for numerical integration have been applied to compute Sobol's global sensitivity indices. A newly developed Monte Carlo algorithm based on Sobol's quasi-random points MCA-MSS has been applied for numerical integration. It has been compared with some existing approaches, namely Sobol's ΛΠ τ sequences, an adaptive Monte Carlo algorithm, the plain Monte Carlo algorithm, as well as, eFAST and Sobol's sensitivity approaches both implemented in SIMLAB software. The analysis and numerical results show advantages of MCA-MSS for relatively small sensitivity indices in terms of accuracy and efficiency. Practical guidelines on the estimation of Sobol's global sensitivity indices in the presence of computational difficulties have been provided. - Highlights: ► Variance-based global sensitivity analysis is performed for the air pollution model UNI-DEM. ► The main effect of input parameters dominates over higher-order interactions. ► Ozone concentrations are influenced mostly by variability of three chemical reactions rates. ► The newly developed MCA-MSS for multidimensional integration is compared with other approaches. ► More precise approaches like MCA-MSS should be applied when the needed accuracy has not been achieved.

  6. Complex Quantum Network Manifolds in Dimension d > 2 are Scale-Free

    Science.gov (United States)

    Bianconi, Ginestra; Rahmede, Christoph

    2015-09-01

    In quantum gravity, several approaches have been proposed until now for the quantum description of discrete geometries. These theoretical frameworks include loop quantum gravity, causal dynamical triangulations, causal sets, quantum graphity, and energetic spin networks. Most of these approaches describe discrete spaces as homogeneous network manifolds. Here we define Complex Quantum Network Manifolds (CQNM) describing the evolution of quantum network states, and constructed from growing simplicial complexes of dimension . We show that in d = 2 CQNM are homogeneous networks while for d > 2 they are scale-free i.e. they are characterized by large inhomogeneities of degrees like most complex networks. From the self-organized evolution of CQNM quantum statistics emerge spontaneously. Here we define the generalized degrees associated with the -faces of the -dimensional CQNMs, and we show that the statistics of these generalized degrees can either follow Fermi-Dirac, Boltzmann or Bose-Einstein distributions depending on the dimension of the -faces.

  7. Quantum-critical scaling of fidelity in 2D pairing models

    Energy Technology Data Exchange (ETDEWEB)

    Adamski, Mariusz, E-mail: mariusz.adamski@ift.uni.wroc.pl [Institute of Theoretical Physics, University of Wrocław, pl. Maksa Borna 9, 50–204, Wrocław (Poland); Jȩdrzejewski, Janusz [Institute of Theoretical Physics, University of Wrocław, pl. Maksa Borna 9, 50–204, Wrocław (Poland); Krokhmalskii, Taras [Institute for Condensed Matter Physics, 1 Svientsitski Street, 79011, Lviv (Ukraine)

    2017-01-15

    The laws of quantum-critical scaling theory of quantum fidelity, dependent on the underlying system dimensionality D, have so far been verified in exactly solvable 1D models, belonging to or equivalent to interacting, quadratic (quasifree), spinless or spinfull, lattice-fermion models. The obtained results are so appealing that in quest for correlation lengths and associated universal critical indices ν, which characterize the divergence of correlation lengths on approaching critical points, one might be inclined to substitute the hard task of determining an asymptotic behavior at large distances of a two-point correlation function by an easier one, of determining the quantum-critical scaling of the quantum fidelity. However, the role of system's dimensionality has been left as an open problem. Our aim in this paper is to fill up this gap, at least partially, by verifying the laws of quantum-critical scaling theory of quantum fidelity in a 2D case. To this end, we study correlation functions and quantum fidelity of 2D exactly solvable models, which are interacting, quasifree, spinfull, lattice-fermion models. The considered 2D models exhibit new, as compared with 1D ones, features: at a given quantum-critical point there exists a multitude of correlation lengths and multiple universal critical indices ν, since these quantities depend on spatial directions, moreover, the indices ν may assume larger values. These facts follow from the obtained by us analytical asymptotic formulae for two-point correlation functions. In such new circumstances we discuss the behavior of quantum fidelity from the perspective of quantum-critical scaling theory. In particular, we are interested in finding out to what extent the quantum fidelity approach may be an alternative to the correlation-function approach in studies of quantum-critical points beyond 1D.

  8. 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 ...

  9. Atomic-scale structure and formation of self-assembled In(Ga)As quantum rings

    NARCIS (Netherlands)

    Offermans, P.; Koenraad, P.M.; Wolter, J.H.; Granados, D.; Garcia, J.M.; Fomin, V.; Gladilin, V.N.; Devreese, J.T.

    2006-01-01

    The authors present an at.-scale anal. of the In distribution of self-assembled (In,Ga)As quantum rings (QRs), which are formed from InAs quantum dots by capping with a thin layer of GaAs and subsequent annealing. The size and shape of QRs as obsd. by cross-sectional scanning tunneling microscopy

  10. Analysis of subgrid scale mixing using a hybrid LES-Monte-Carlo PDF method

    International Nuclear Information System (INIS)

    Olbricht, C.; Hahn, F.; Sadiki, A.; Janicka, J.

    2007-01-01

    This contribution introduces a hybrid LES-Monte-Carlo method for a coupled solution of the flow and the multi-dimensional scalar joint pdf in two complex mixing devices. For this purpose an Eulerian Monte-Carlo method is used. First, a complex mixing device (jet-in-crossflow, JIC) is presented in which the stochastic convergence and the coherency between the scalar field solution obtained via finite-volume methods and that from the stochastic solution of the pdf for the hybrid method are evaluated. Results are compared to experimental data. Secondly, an extensive investigation of the micromixing on the basis of assumed shape and transported SGS-pdfs in a configuration with practical relevance is carried out. This consists of a mixing chamber with two opposite rows of jets penetrating a crossflow (multi-jet-in-crossflow, MJIC). Some numerical results are compared to available experimental data and to RANS based results. It turns out that the hybrid LES-Monte-Carlo method could achieve a detailed analysis of the mixing at the subgrid level

  11. Scaling for quantum tunneling current in nano- and subnano-scale plasmonic junctions.

    Science.gov (United States)

    Zhang, Peng

    2015-05-19

    When two conductors are separated by a sufficiently thin insulator, electrical current can flow between them by quantum tunneling. This paper presents a self-consistent model of tunneling current in a nano- and subnano-meter metal-insulator-metal plasmonic junction, by including the effects of space charge and exchange correlation potential. It is found that the J-V curve of the junction may be divided into three regimes: direct tunneling, field emission, and space-charge-limited regime. In general, the space charge inside the insulator reduces current transfer across the junction, whereas the exchange-correlation potential promotes current transfer. It is shown that these effects may modify the current density by orders of magnitude from the widely used Simmons' formula, which is only accurate for a limited parameter space (insulator thickness > 1 nm and barrier height > 3 eV) in the direct tunneling regime. The proposed self-consistent model may provide a more accurate evaluation of the tunneling current in the other regimes. The effects of anode emission and material properties (i.e. work function of the electrodes, electron affinity and permittivity of the insulator) are examined in detail in various regimes. Our simple model and the general scaling for tunneling current may provide insights to new regimes of quantum plasmonics.

  12. Quantum information density scaling and qubit operation time constraints of CMOS silicon-based quantum computer architectures

    Science.gov (United States)

    Rotta, Davide; Sebastiano, Fabio; Charbon, Edoardo; Prati, Enrico

    2017-06-01

    Even the quantum simulation of an apparently simple molecule such as Fe2S2 requires a considerable number of qubits of the order of 106, while more complex molecules such as alanine (C3H7NO2) require about a hundred times more. In order to assess such a multimillion scale of identical qubits and control lines, the silicon platform seems to be one of the most indicated routes as it naturally provides, together with qubit functionalities, the capability of nanometric, serial, and industrial-quality fabrication. The scaling trend of microelectronic devices predicting that computing power would double every 2 years, known as Moore's law, according to the new slope set after the 32-nm node of 2009, suggests that the technology roadmap will achieve the 3-nm manufacturability limit proposed by Kelly around 2020. Today, circuital quantum information processing architectures are predicted to take advantage from the scalability ensured by silicon technology. However, the maximum amount of quantum information per unit surface that can be stored in silicon-based qubits and the consequent space constraints on qubit operations have never been addressed so far. This represents one of the key parameters toward the implementation of quantum error correction for fault-tolerant quantum information processing and its dependence on the features of the technology node. The maximum quantum information per unit surface virtually storable and controllable in the compact exchange-only silicon double quantum dot qubit architecture is expressed as a function of the complementary metal-oxide-semiconductor technology node, so the size scale optimizing both physical qubit operation time and quantum error correction requirements is assessed by reviewing the physical and technological constraints. According to the requirements imposed by the quantum error correction method and the constraints given by the typical strength of the exchange coupling, we determine the workable operation frequency

  13. Theory of finite-entanglement scaling at one-dimensional quantum critical points.

    Science.gov (United States)

    Pollmann, Frank; Mukerjee, Subroto; Turner, Ari M; Moore, Joel E

    2009-06-26

    Studies of entanglement in many-particle systems suggest that most quantum critical ground states have infinitely more entanglement than noncritical states. Standard algorithms for one-dimensional systems construct model states with limited entanglement, which are a worse approximation to quantum critical states than to others. We give a quantitative theory of previously observed scaling behavior resulting from finite entanglement at quantum criticality. Finite-entanglement scaling in one-dimensional systems is governed not by the scaling dimension of an operator but by the "central charge" of the critical point. An important ingredient is the universal distribution of density-matrix eigenvalues at a critical point [P. Calabrese and A. Lefevre, Phys. Rev. A 78, 032329 (2008)10.1103/PhysRevA.78.032329]. The parameter-free theory is checked against numerical scaling at several quantum critical points.

  14. Structural atomic-scale analysis of GaAs/AlGaAs quantum wires and quantum dots grown by droplet epitaxy on a (311)A substrate

    NARCIS (Netherlands)

    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

  15. Large-scale quantum photonic circuits in silicon

    Directory of Open Access Journals (Sweden)

    Harris Nicholas C.

    2016-08-01

    Full Text Available Quantum information science offers inherently more powerful methods for communication, computation, and precision measurement that take advantage of quantum superposition and entanglement. In recent years, theoretical and experimental advances in quantum computing and simulation with photons have spurred great interest in developing large photonic entangled states that challenge today’s classical computers. As experiments have increased in complexity, there has been an increasing need to transition bulk optics experiments to integrated photonics platforms to control more spatial modes with higher fidelity and phase stability. The silicon-on-insulator (SOI nanophotonics platform offers new possibilities for quantum optics, including the integration of bright, nonclassical light sources, based on the large third-order nonlinearity (χ(3 of silicon, alongside quantum state manipulation circuits with thousands of optical elements, all on a single phase-stable chip. How large do these photonic systems need to be? Recent theoretical work on Boson Sampling suggests that even the problem of sampling from e30 identical photons, having passed through an interferometer of hundreds of modes, becomes challenging for classical computers. While experiments of this size are still challenging, the SOI platform has the required component density to enable low-loss and programmable interferometers for manipulating hundreds of spatial modes.

  16. Macro-mechanics controls quantum mechanics: mechanically controllable quantum conductance switching of an electrochemically fabricated atomic-scale point contact.

    Science.gov (United States)

    Staiger, Torben; Wertz, Florian; Xie, Fangqing; Heinze, Marcel; Schmieder, Philipp; Lutzweiler, Christian; Schimmel, Thomas

    2018-01-12

    Here, we present a silver atomic-scale device fabricated and operated by a combined technique of electrochemical control (EC) and mechanically controllable break junction (MCBJ). With this EC-MCBJ technique, we can perform mechanically controllable bistable quantum conductance switching of a silver quantum point contact (QPC) in an electrochemical environment at room temperature. Furthermore, the silver QPC of the device can be controlled both mechanically and electrochemically, and the operating mode can be changed from 'electrochemical' to 'mechanical', which expands the operating mode for controlling QPCs. These experimental results offer the perspective that a silver QPC may be used as a contact for a nanoelectromechanical relay.

  17. Macro-mechanics controls quantum mechanics: mechanically controllable quantum conductance switching of an electrochemically fabricated atomic-scale point contact

    Science.gov (United States)

    Staiger, Torben; Wertz, Florian; Xie, Fangqing; Heinze, Marcel; Schmieder, Philipp; Lutzweiler, Christian; Schimmel, Thomas

    2018-01-01

    Here, we present a silver atomic-scale device fabricated and operated by a combined technique of electrochemical control (EC) and mechanically controllable break junction (MCBJ). With this EC-MCBJ technique, we can perform mechanically controllable bistable quantum conductance switching of a silver quantum point contact (QPC) in an electrochemical environment at room temperature. Furthermore, the silver QPC of the device can be controlled both mechanically and electrochemically, and the operating mode can be changed from ‘electrochemical’ to ‘mechanical’, which expands the operating mode for controlling QPCs. These experimental results offer the perspective that a silver QPC may be used as a contact for a nanoelectromechanical relay.

  18. Atomic scale Monte Carlo simulations of BF3 plasma immersion ion implantation in Si

    International Nuclear Information System (INIS)

    La Magna, Antonino; Fisicaro, Giuseppe; Nicotra, Giuseppe; Spiegel, Yohann; Torregrosa, Frank

    2014-01-01

    We present a numerical model aimed to accurately simulate the plasma immersion ion implantation (PIII) process in micro and nano-patterned Si samples. The code, based on the Monte Carlo approach, is designed to reproduce all the relevant physical phenomena involved in the process. The particle based simulation technique is fundamental to efficiently compute the material modifications promoted by the plasma implantation at the atomic resolution. The accuracy in the description of the process kinetic is achieved linking (one to one) each virtual Monte Carlo event to each possible atomic phenomenon (e.g. ion penetration, neutral absorption, ion induced surface modification, etc.). The code is designed to be coupled with a generic plasma status, characterized by the particle types (ions and neutrals), their flow rates and their energy/angle distributions. The coupling with a Poisson solver allows the simulation of the correct trajectories of charged particles in the void regions of the micro-structures. The implemented model is able to predict the implantation 2D profiles and significantly support the process design. (copyright 2014 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  19. Sudden transitions and scaling behavior of geometric quantum correlation for two qubits in quantum critical environments at finite temperature

    International Nuclear Information System (INIS)

    Luo, Da-Wei; Xu, Jing-Bo

    2014-01-01

    We investigate the phenomenon of sudden transitions in geometric quantum correlation of two qubits in spin chain environments at finite temperature. It is shown that when only one qubit is coupled to the spin environment, the geometric discord exhibits a double sudden transition behavior, which is closely related to the quantum criticality of the spin chain environment. When two qubits are uniformly coupled to a common spin chain environment, the geometric discord is found to display a sudden transition behavior whereby the system transits from pure classical decoherence to pure quantum decoherence. Moreover, an interesting scaling behavior is revealed for the frozen time, and we also present a scheme to prolong the time during which the discord remains constant by applying bang–bang pulses. (paper)

  20. Screening wells by multi-scale grids for multi-stage Markov Chain Monte Carlo simulation

    DEFF Research Database (Denmark)

    Akbari, Hani; Engsig-Karup, Allan Peter

    2018-01-01

    /production wells, aiming at accurate breakthrough capturing as well as above mentioned efficiency goals. However this short time simulation needs fine-scale structure of the geological model around wells and running a fine-scale model is not as cheap as necessary for screening steps. On the other hand applying...... it on a coarse-scale model declines important data around wells and causes inaccurate results, particularly accurate breakthrough capturing which is important for prediction applications. Therefore we propose a multi-scale grid which preserves the fine-scale model around wells (as well as high permeable regions...... and fractures) and coarsens rest of the field and keeps efficiency and accuracy for the screening well stage and coarse-scale simulation, as well. A discrete wavelet transform is used as a powerful tool to generate the desired unstructured multi-scale grid efficiently. Finally an accepted proposal on coarse...

  1. Primary and scattering contributions to beta scaled dose point kernels by means of Monte Carlo simulations

    International Nuclear Information System (INIS)

    Valente, Mauro; Botta, Francesca; Pedroli, Guido

    2012-01-01

    Beta-emitters have proved to be appropriate for radioimmunotherapy. The dosimetric characterization of each radionuclide has to be carefully investigated. One usual and practical dosimetric approach is the calculation of dose distribution from a unit point source emitting particles according to any radionuclide of interest, which is known as dose point kernel. Absorbed dose distributions are due to primary and radiation scattering contributions. This work presented a method capable of performing dose distributions for nuclear medicine dosimetry by means of Monte Carlo methods. Dedicated subroutines have been developed in order to separately compute primary and scattering contributions to the total absorbed dose, performing particle transport up to 1 keV or least. Preliminarily, the suitability of the calculation method has been satisfactory, being tested for monoenergetic sources, and it was further applied to the characterization of different beta-minus radionuclides of nuclear medicine interests for radioimmunotherapy. (author)

  2. Quantum Coherent Multielectron Processes in an Atomic Scale Contact

    DEFF Research Database (Denmark)

    Peters, Peter-Jan; Xu, Fei; Kaasbjerg, Kristen

    2017-01-01

    The light emission from a scanning tunneling microscope operated on a Ag(111) surface at 6 K is analyzed from low conductances to values approaching the conductance quantum. Optical spectra recorded at sample voltages V reveal emission with photon energies hv > 2eV. A model of electrons interacting...

  3. Communication: Toward an improved control of the fixed-node error in quantum Monte Carlo: The case of the water molecule

    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.

  4. Communication: Toward an improved control of the fixed-node error in quantum Monte Carlo: The case of the water molecule

    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.

  5. Quasi-Monte Carlo methods for lattice systems. A first look

    International Nuclear Information System (INIS)

    Jansen, K.; Cyprus Univ., Nicosia; Leovey, H.; Griewank, A.; Nube, A.; Humboldt-Universitaet, Berlin; Mueller-Preussker, M.

    2013-02-01

    We investigate the applicability of Quasi-Monte Carlo methods to Euclidean lattice systems for quantum mechanics in order to improve the asymptotic error behavior of observables for such theories. In most cases the error of an observable calculated by averaging over random observations generated from an ordinary Markov chain Monte Carlo simulation behaves like N -1/2 , where N is the number of observations. By means of Quasi-Monte Carlo methods it is possible to improve this behavior for certain problems up to N -1 . We adapted and applied this approach to simple systems like the quantum harmonic and anharmonic oscillator and verified an improved error scaling.

  6. Physics on all scales. Scalar-tensor theories of quantum gravity in particle physics and cosmology

    Energy Technology Data Exchange (ETDEWEB)

    Henz, Tobias

    2016-05-10

    In this thesis, we investigate dilaton quantum gravity using a functional renormalization group approach. We derive and discuss flow equations both in the background field approximation and using a vertex expansion as well as solve the fixed point equations globally to show how realistic gravity, connecting ultraviolet and infrared physics, can be realized on a pure fixed point trajectory by virtue of spontaneous breaking of scale invariance. The emerging physical system features a dynamically generated moving Planck scale resembling the Newton coupling as well as slow roll inflation with an exponentially decreasing effective cosmological constant that vanishes completely in the infrared. The moving Planck scale might make quantum gravity experimentally accessible at a different energy scale than previously believed. We therefore not only provide further evidence for the existence of a consistent quantum theory of gravity based on general relativity, but also offer potential solutions towards the hierarchy and cosmological constant problems, thereby opening up exciting opportunities for further research.

  7. Insufficiency of avoided crossings for witnessing large-scale quantum coherence in flux qubits

    Science.gov (United States)

    Fröwis, Florian; Yadin, Benjamin; Gisin, Nicolas

    2018-04-01

    Do experiments based on superconducting loops segmented with Josephson junctions (e.g., flux qubits) show macroscopic quantum behavior in the sense of Schrödinger's cat example? Various arguments based on microscopic and phenomenological models were recently adduced in this debate. We approach this problem by adapting (to flux qubits) the framework of large-scale quantum coherence, which was already successfully applied to spin ensembles and photonic systems. We show that contemporary experiments might show quantum coherence more than 100 times larger than experiments in the classical regime. However, we argue that the often-used demonstration of an avoided crossing in the energy spectrum is not sufficient to make a conclusion about the presence of large-scale quantum coherence. Alternative, rigorous witnesses are proposed.

  8. Quantum Tunneling and Chaos in Classical Scale Walkers

    Science.gov (United States)

    Su, Jenny; Dijksman, Joshua; Ward, Jeremy; Behringer, Robert

    2014-03-01

    We study the behavior of `walkers' small droplets bouncing on a fluid layer vibrated at amplitudes just below the onset of Faraday instability. It was shown recently that despite their macroscopic size, the droplet dynamics are stochastic in nature and reminiscent of the dual particle-wave dynamics in the realm of quantum mechanics (Couder PRL 2006). We use these walkers to study how chaos, which is macroscopically unpredictable, will manifest in a quantum setting. Pecora showed in 2011 that tunneling for particles that have a chaotic ground state is different from tunneling for particles with a regular ground state (PRE 2011). In the experiment we gather data that illustrates the particle trajectory and tunneling behavior as particles transition across the barrier in the double well system with both integrable and chaotic shapes.

  9. Quantum fields from the Hubble to the Planck scale

    CERN Document Server

    Kachelriess, Michael

    2017-01-01

    This book introduces quantum field theory, together with its most important applications to cosmology and astroparticle physics, in a coherent framework. The path integral approach is employed right from the start, and the use of Green functions and generating functionals is illustrated first in quantum mechanics and then in scalar field theory. Massless spin one and two fields are discussed on an equal footing, and gravity is presented as a gauge theory in close analogy with the Yang-Mills case. Concepts relevant to modern research such as helicity methods, effective theories, decoupling, or the stability of the electroweak vacuum are introduced. Various applications such as topological defects, dark matter, baryogenesis, processes in external gravitational fields, inflation and black holes help students to bridge the gap between undergraduate courses and the research literature.

  10. Appropriate definition of the scale parameter Λ in quantum chromodynamics

    International Nuclear Information System (INIS)

    Monsay, E.; Rosenzweig, C.

    1981-01-01

    Even after we have chosen a specific definition of the quantum-chromodynamic coupling constant (e.g., modified minimal subtraction or momentum-space subtraction) we are free to choose a definition of Λ when we expand the coupling constant in powers of (lnQ 2 /Λ 2 ) -1 . We discuss in detail a particular definition suggested by Abbott and argue that this definition does seem to provide an attractive means of fixing Λ

  11. Self-Consistent Monte Carlo Study of the Coulomb Interaction under Nano-Scale Device Structures

    Science.gov (United States)

    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.

  12. Spatio-temporal spike train analysis for large scale networks using the maximum entropy principle and Monte Carlo method

    International Nuclear Information System (INIS)

    Nasser, Hassan; Cessac, Bruno; Marre, Olivier

    2013-01-01

    Understanding the dynamics of neural networks is a major challenge in experimental neuroscience. For that purpose, a modelling of the recorded activity that reproduces the main statistics of the data is required. In the first part, we present a review on recent results dealing with spike train statistics analysis using maximum entropy models (MaxEnt). Most of these studies have focused on modelling synchronous spike patterns, leaving aside the temporal dynamics of the neural activity. However, the maximum entropy principle can be generalized to the temporal case, leading to Markovian models where memory effects and time correlations in the dynamics are properly taken into account. In the second part, we present a new method based on Monte Carlo sampling which is suited for the fitting of large-scale spatio-temporal MaxEnt models. The formalism and the tools presented here will be essential to fit MaxEnt spatio-temporal models to large neural ensembles. (paper)

  13. On the predictivity of pore-scale simulations: estimating uncertainties with multilevel Monte Carlo

    KAUST Repository

    Icardi, Matteo; Boccardo, Gianluca; Tempone, Raul

    2016-01-01

    heterogeneity, computational and imaging limitations, model inadequacy and not perfectly known physical parameters. The typical objective of pore-scale studies is the estimation of macroscopic effective parameters such as permeability, effective diffusivity

  14. Scaling behavior and variable hopping conductivity in the quantum Hall plateau transition

    International Nuclear Information System (INIS)

    Tu, Tao; Zhao, Yong-Jie; Guo, Guo-Ping; Hao, Xiao-Jie; Guo, Guang-Can

    2007-01-01

    We have measured the temperature dependence of the longitudinal resistivity ρ xx of a two-dimensional electron system in the regime of the quantum Hall plateau transition. We extracted the quantitative form of scaling function for ρ xx and compared it with the results of ordinary scaling theory and variable range hopping based theory. We find that the two alternative theoretically proposed scaling functions are valid in different regions

  15. H1 Grid production tool for large scale Monte Carlo simulation

    Energy Technology Data Exchange (ETDEWEB)

    Lobodzinski, B; Wissing, Ch [DESY, Hamburg (Germany); Bystritskaya, E; Vorobiew, M [ITEP, Moscow (Russian Federation); Karbach, T M [University of Dortmund (Germany); Mitsyn, S [JINR, Moscow (Russian Federation); Mudrinic, M, E-mail: bogdan.lobodzinski@desy.d [VINS, Belgrad (Serbia)

    2010-04-01

    The H1 Collaboration at HERA has entered the period of high precision analyses based on the final data sample. These analyses require a massive production of simulated Monte Carlo (MC) events. The H1 MC framework (H1MC) is a software for mass MC production on the LCG Grid infrastructure and on a local batch system created by H1 Collaboration. The aim of the tool is a full automatisation of the MC production workflow including management of the MC jobs on the Grid down to copying of the resulting files from the Grid to the H1 mass storage tape device. The H1 MC framework has modular structure, delegating a specific task to each module, including task specific to the H1 experiment: Automatic building of steer and input files, simulation of the H1 detector, reconstruction of particle tracks and post processing calculation. Each module provides data or functionality needed by other modules via a local database. The Grid jobs created for detector simulation and reconstruction from generated MC input files are fully independent and fault-tolerant for 32 and 64-bit LCG Grid architecture and in Grid running state they can be continuously monitored using Relational Grid Monitoring Architecture (R-GMA) service. To monitor the full production chain and detect potential problems, regular checks of the job state are performed using the local database and the Service Availability Monitoring (SAM) framework. The improved stability of the system has resulted in a dramatic increase in the production rate, which exceeded two billion MC events in 2008.

  16. Universal Scaling and Critical Exponents of the Anisotropic Quantum Rabi Model

    Science.gov (United States)

    Liu, Maoxin; Chesi, Stefano; Ying, Zu-Jian; Chen, Xiaosong; Luo, Hong-Gang; Lin, Hai-Qing

    2017-12-01

    We investigate the quantum phase transition of the anisotropic quantum Rabi model, in which the rotating and counterrotating terms are allowed to have different coupling strengths. The model interpolates between two known limits with distinct universal properties. Through a combination of analytic and numerical approaches, we extract the phase diagram, scaling functions, and critical exponents, which determine the universality class at finite anisotropy (identical to the isotropic limit). We also reveal other interesting features, including a superradiance-induced freezing of the effective mass and discontinuous scaling functions in the Jaynes-Cummings limit. Our findings are extended to the few-body quantum phase transitions with N >1 spins, where we expose the same effective parameters, scaling properties, and phase diagram. Thus, a stronger form of universality is established, valid from N =1 up to the thermodynamic limit.

  17. Fan-out Estimation in Spin-based Quantum Computer Scale-up.

    Science.gov (United States)

    Nguyen, Thien; Hill, Charles D; Hollenberg, Lloyd C L; James, Matthew R

    2017-10-17

    Solid-state spin-based qubits offer good prospects for scaling based on their long coherence times and nexus to large-scale electronic scale-up technologies. However, high-threshold quantum error correction requires a two-dimensional qubit array operating in parallel, posing significant challenges in fabrication and control. While architectures incorporating distributed quantum control meet this challenge head-on, most designs rely on individual control and readout of all qubits with high gate densities. We analysed the fan-out routing overhead of a dedicated control line architecture, basing the analysis on a generalised solid-state spin qubit platform parameterised to encompass Coulomb confined (e.g. donor based spin qubits) or electrostatically confined (e.g. quantum dot based spin qubits) implementations. The spatial scalability under this model is estimated using standard electronic routing methods and present-day fabrication constraints. Based on reasonable assumptions for qubit control and readout we estimate 10 2 -10 5 physical qubits, depending on the quantum interconnect implementation, can be integrated and fanned-out independently. Assuming relatively long control-free interconnects the scalability can be extended. Ultimately, the universal quantum computation may necessitate a much higher number of integrated qubits, indicating that higher dimensional electronics fabrication and/or multiplexed distributed control and readout schemes may be the preferredstrategy for large-scale implementation.

  18. Evolution of Quantum Systems from Microscopic to Macroscopic Scales

    International Nuclear Information System (INIS)

    Ovchinnikov, Sergey Y.; Macek, Joseph H.; Sternberg, James S.; Lee, Teck-Ghee; Schultz, David R.

    2009-01-01

    Even though the static properties of quantum systems have been known since the early days of quantum mechanics, accurate simulation of the dynamical break-up or ionization remains a theoretical challenge despite our complete knowledge of the relevant interactions. Simulations are challenging because of highly oscillatory exponential phase factors in the electronic wave function and the infinitesimally small values of the continuum components of electronic probability density at large times after the collision. The approach we recently developed, the regularized time-dependent Schroedinger equation method, has addressed these difficulties by removing the diverging phase factors and transforming the time-dependent Schroedinger equation to an expanding space. The evolution of the electronic wave function was followed to internuclear distances of R = 100,000 a.u. or 5 microns, which is of the order of the diameter of a human hair. Our calculations also revealed unexpected presence of free vortices in the electronic wave function. The discovered vortices also bring new light on the mechanism of transferring of the angular momentum from an external to internal motion. The connection between the observable momentum distribution and the time-dependent wave function implies that vortices in the wave function at large times are imaged in the momentum distribution.

  19. Trap-size scaling in confined-particle systems at quantum transitions

    International Nuclear Information System (INIS)

    Campostrini, Massimo; Vicari, Ettore

    2010-01-01

    We develop a trap-size scaling theory for trapped particle systems at quantum transitions. As a theoretical laboratory, we consider a quantum XY chain in an external transverse field acting as a trap for the spinless fermions of its quadratic Hamiltonian representation. We discuss trap-size scaling at the Mott insulator to superfluid transition in the Bose-Hubbard model. We present exact and accurate numerical results for the XY chain and for the low-density Mott transition in the hard-core limit of the one-dimensional Bose-Hubbard model. Our results are relevant for systems of cold atomic gases in optical lattices.

  20. Solving large-scale PDE-constrained Bayesian inverse problems with Riemann manifold Hamiltonian Monte Carlo

    Science.gov (United States)

    Bui-Thanh, T.; Girolami, M.

    2014-11-01

    We consider the Riemann manifold Hamiltonian Monte Carlo (RMHMC) method for solving statistical inverse problems governed by partial differential equations (PDEs). The Bayesian framework is employed to cast the inverse problem into the task of statistical inference whose solution is the posterior distribution in infinite dimensional parameter space conditional upon observation data and Gaussian prior measure. We discretize both the likelihood and the prior using the H1-conforming finite element method together with a matrix transfer technique. The power of the RMHMC method is that it exploits the geometric structure induced by the PDE constraints of the underlying inverse problem. Consequently, each RMHMC posterior sample is almost uncorrelated/independent from the others providing statistically efficient Markov chain simulation. However this statistical efficiency comes at a computational cost. This motivates us to consider computationally more efficient strategies for RMHMC. At the heart of our construction is the fact that for Gaussian error structures the Fisher information matrix coincides with the Gauss-Newton Hessian. We exploit this fact in considering a computationally simplified RMHMC method combining state-of-the-art adjoint techniques and the superiority of the RMHMC method. Specifically, we first form the Gauss-Newton Hessian at the maximum a posteriori point and then use it as a fixed constant metric tensor throughout RMHMC simulation. This eliminates the need for the computationally costly differential geometric Christoffel symbols, which in turn greatly reduces computational effort at a corresponding loss of sampling efficiency. We further reduce the cost of forming the Fisher information matrix by using a low rank approximation via a randomized singular value decomposition technique. This is efficient since a small number of Hessian-vector products are required. The Hessian-vector product in turn requires only two extra PDE solves using the adjoint

  1. Scaling-Up Quantum Heat Engines Efficiently via Shortcuts to Adiabaticity

    Directory of Open Access Journals (Sweden)

    Mathieu Beau

    2016-04-01

    Full Text Available The finite-time operation of a quantum heat engine that uses a single particle as a working medium generally increases the output power at the expense of inducing friction that lowers the cycle efficiency. We propose to scale up a quantum heat engine utilizing a many-particle working medium in combination with the use of shortcuts to adiabaticity to boost the nonadiabatic performance by eliminating quantum friction and reducing the cycle time. To this end, we first analyze the finite-time thermodynamics of a quantum Otto cycle implemented with a quantum fluid confined in a time-dependent harmonic trap. We show that nonadiabatic effects can be controlled and tailored to match the adiabatic performance using a variety of shortcuts to adiabaticity. As a result, the nonadiabatic dynamics of the scaled-up many-particle quantum heat engine exhibits no friction, and the cycle can be run at maximum efficiency with a tunable output power. We demonstrate our results with a working medium consisting of particles with inverse-square pairwise interactions that includes non-interacting and hard-core bosons as limiting cases.

  2. Quantum cosmological relational model of shape and scale in 1D

    International Nuclear Information System (INIS)

    Anderson, Edward

    2011-01-01

    Relational particle models are useful toy models for quantum cosmology and the problem of time in quantum general relativity. This paper shows how to extend existing work on concrete examples of relational particle models in 1D to include a notion of scale. This is useful as regards forming a tight analogy with quantum cosmology and the emergent semiclassical time and hidden time approaches to the problem of time. This paper shows furthermore that the correspondence between relational particle models and classical and quantum cosmology can be strengthened using judicious choices of the mechanical potential. This gives relational particle mechanics models with analogues of spatial curvature, cosmological constant, dust and radiation terms. A number of these models are then tractable at the quantum level. These models can be used to study important issues (1) in canonical quantum gravity: the problem of time, the semiclassical approach to it and timeless approaches to it (such as the naive Schroedinger interpretation and records theory) and (2) in quantum cosmology, such as in the investigation of uniform states, robustness and the qualitative understanding of the origin of structure formation.

  3. Plasmonic resonances of nanoparticles from large-scale quantum mechanical simulations

    Science.gov (United States)

    Zhang, Xu; Xiang, Hongping; Zhang, Mingliang; Lu, Gang

    2017-09-01

    Plasmonic resonance of metallic nanoparticles results from coherent motion of its conduction electrons, driven by incident light. For the nanoparticles less than 10 nm in diameter, localized surface plasmonic resonances become sensitive to the quantum nature of the conduction electrons. Unfortunately, quantum mechanical simulations based on time-dependent Kohn-Sham density functional theory are computationally too expensive to tackle metal particles larger than 2 nm. Herein, we introduce the recently developed time-dependent orbital-free density functional theory (TD-OFDFT) approach which enables large-scale quantum mechanical simulations of plasmonic responses of metallic nanostructures. Using TD-OFDFT, we have performed quantum mechanical simulations to understand size-dependent plasmonic response of Na nanoparticles and plasmonic responses in Na nanoparticle dimers and trimers. An outlook of future development of the TD-OFDFT method is also presented.

  4. Universal scaling for the quantum Ising chain with a classical impurity

    Science.gov (United States)

    Apollaro, Tony J. G.; Francica, Gianluca; Giuliano, Domenico; Falcone, Giovanni; Palma, G. Massimo; Plastina, Francesco

    2017-10-01

    We study finite-size scaling for the magnetic observables of an impurity residing at the end point of an open quantum Ising chain with transverse magnetic field, realized by locally rescaling the field by a factor μ ≠1 . In the homogeneous chain limit at μ =1 , we find the expected finite-size scaling for the longitudinal impurity magnetization, with no specific scaling for the transverse magnetization. At variance, in the classical impurity limit μ =0 , we recover finite scaling for the longitudinal magnetization, while the transverse one basically does not scale. We provide both analytic approximate expressions for the magnetization and the susceptibility as well as numerical evidences for the scaling behavior. At intermediate values of μ , finite-size scaling is violated, and we provide a possible explanation of this result in terms of the appearance of a second, impurity-related length scale. Finally, by going along the standard quantum-to-classical mapping between statistical models, we derive the classical counterpart of the quantum Ising chain with an end-point impurity as a classical Ising model on a square lattice wrapped on a half-infinite cylinder, with the links along the first circle modified as a function of μ .

  5. Large Scale Monte Carlo Simulation of Neutrino Interactions Using the Open Science Grid and Commercial Clouds

    International Nuclear Information System (INIS)

    Norman, A.; Boyd, J.; Davies, G.; Flumerfelt, E.; Herner, K.; Mayer, N.; Mhashilhar, P.; Tamsett, M.; Timm, S.

    2015-01-01

    Modern long baseline neutrino experiments like the NOvA experiment at Fermilab, require large scale, compute intensive simulations of their neutrino beam fluxes and backgrounds induced by cosmic rays. The amount of simulation required to keep the systematic uncertainties in the simulation from dominating the final physics results is often 10x to 100x that of the actual detector exposure. For the first physics results from NOvA this has meant the simulation of more than 2 billion cosmic ray events in the far detector and more than 200 million NuMI beam spill simulations. Performing these high statistics levels of simulation have been made possible for NOvA through the use of the Open Science Grid and through large scale runs on commercial clouds like Amazon EC2. We details the challenges in performing large scale simulation in these environments and how the computing infrastructure for the NOvA experiment has been adapted to seamlessly support the running of different simulation and data processing tasks on these resources. (paper)

  6. Scaling Trapped Ion Quantum Computers Using Fast Gates and Microtraps

    Science.gov (United States)

    Ratcliffe, Alexander K.; Taylor, Richard L.; Hope, Joseph J.; Carvalho, André R. R.

    2018-06-01

    Most attempts to produce a scalable quantum information processing platform based on ion traps have focused on the shuttling of ions in segmented traps. We show that an architecture based on an array of microtraps with fast gates will outperform architectures based on ion shuttling. This system requires higher power lasers but does not require the manipulation of potentials or shuttling of ions. This improves optical access, reduces the complexity of the trap, and reduces the number of conductive surfaces close to the ions. The use of fast gates also removes limitations on the gate time. Error rates of 10-5 are shown to be possible with 250 mW laser power and a trap separation of 100 μ m . The performance of the gates is shown to be robust to the limitations in the laser repetition rate and the presence of many ions in the trap array.

  7. Large-scale simulations of error-prone quantum computation devices

    International Nuclear Information System (INIS)

    Trieu, Doan Binh

    2009-01-01

    The theoretical concepts of quantum computation in the idealized and undisturbed case are well understood. However, in practice, all quantum computation devices do suffer from decoherence effects as well as from operational imprecisions. This work assesses the power of error-prone quantum computation devices using large-scale numerical simulations on parallel supercomputers. We present the Juelich Massively Parallel Ideal Quantum Computer Simulator (JUMPIQCS), that simulates a generic quantum computer on gate level. It comprises an error model for decoherence and operational errors. The robustness of various algorithms in the presence of noise has been analyzed. The simulation results show that for large system sizes and long computations it is imperative to actively correct errors by means of quantum error correction. We implemented the 5-, 7-, and 9-qubit quantum error correction codes. Our simulations confirm that using error-prone correction circuits with non-fault-tolerant quantum error correction will always fail, because more errors are introduced than being corrected. Fault-tolerant methods can overcome this problem, provided that the single qubit error rate is below a certain threshold. We incorporated fault-tolerant quantum error correction techniques into JUMPIQCS using Steane's 7-qubit code and determined this threshold numerically. Using the depolarizing channel as the source of decoherence, we find a threshold error rate of (5.2±0.2) x 10 -6 . For Gaussian distributed operational over-rotations the threshold lies at a standard deviation of 0.0431±0.0002. We can conclude that quantum error correction is especially well suited for the correction of operational imprecisions and systematic over-rotations. For realistic simulations of specific quantum computation devices we need to extend the generic model to dynamic simulations, i.e. time-dependent Hamiltonian simulations of realistic hardware models. We focus on today's most advanced technology, i

  8. Large-scale simulations of error-prone quantum computation devices

    Energy Technology Data Exchange (ETDEWEB)

    Trieu, Doan Binh

    2009-07-01

    The theoretical concepts of quantum computation in the idealized and undisturbed case are well understood. However, in practice, all quantum computation devices do suffer from decoherence effects as well as from operational imprecisions. This work assesses the power of error-prone quantum computation devices using large-scale numerical simulations on parallel supercomputers. We present the Juelich Massively Parallel Ideal Quantum Computer Simulator (JUMPIQCS), that simulates a generic quantum computer on gate level. It comprises an error model for decoherence and operational errors. The robustness of various algorithms in the presence of noise has been analyzed. The simulation results show that for large system sizes and long computations it is imperative to actively correct errors by means of quantum error correction. We implemented the 5-, 7-, and 9-qubit quantum error correction codes. Our simulations confirm that using error-prone correction circuits with non-fault-tolerant quantum error correction will always fail, because more errors are introduced than being corrected. Fault-tolerant methods can overcome this problem, provided that the single qubit error rate is below a certain threshold. We incorporated fault-tolerant quantum error correction techniques into JUMPIQCS using Steane's 7-qubit code and determined this threshold numerically. Using the depolarizing channel as the source of decoherence, we find a threshold error rate of (5.2{+-}0.2) x 10{sup -6}. For Gaussian distributed operational over-rotations the threshold lies at a standard deviation of 0.0431{+-}0.0002. We can conclude that quantum error correction is especially well suited for the correction of operational imprecisions and systematic over-rotations. For realistic simulations of specific quantum computation devices we need to extend the generic model to dynamic simulations, i.e. time-dependent Hamiltonian simulations of realistic hardware models. We focus on today's most advanced

  9. Using full configuration interaction quantum Monte Carlo in a seniority zero space to investigate the correlation energy equivalence of pair coupled cluster doubles and doubly occupied configuration interaction

    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.

  10. Fixed-Node Diffusion Quantum Monte Carlo Method on Dissociation Energies and Their Trends for R-X Bonds (R = Me, Et, i-Pr, t-Bu).

    Science.gov (United States)

    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.

  11. Applicability of quasi-Monte Carlo for lattice systems

    International Nuclear Information System (INIS)

    Ammon, Andreas; Deutsches Elektronen-Synchrotron; Hartung, Tobias; Jansen, Karl; Leovey, Hernan; Griewank, Andreas; Mueller-Preussker, Michael

    2013-11-01

    This project investigates the applicability of quasi-Monte Carlo methods to Euclidean lattice systems in order to improve the asymptotic error scaling of observables for such theories. The error of an observable calculated by averaging over random observations generated from ordinary Monte Carlo simulations scales like N -1/2 , where N is the number of observations. By means of quasi-Monte Carlo methods it is possible to improve this scaling for certain problems to N -1 , or even further if the problems are regular enough. We adapted and applied this approach to simple systems like the quantum harmonic and anharmonic oscillator and verified an improved error scaling of all investigated observables in both cases.

  12. Applicability of quasi-Monte Carlo for lattice systems

    Energy Technology Data Exchange (ETDEWEB)

    Ammon, Andreas [Berlin Humboldt-Univ. (Germany). Dept. of Physics; Deutsches Elektronen-Synchrotron (DESY), Zeuthen (Germany). John von Neumann-Inst. fuer Computing NIC; Hartung, Tobias [King' s College London (United Kingdom). Dept. of Mathematics; Jansen, Karl [Deutsches Elektronen-Synchrotron (DESY), Zeuthen (Germany). John von Neumann-Inst. fuer Computing NIC; Leovey, Hernan; Griewank, Andreas [Berlin Humboldt-Univ. (Germany). Dept. of Mathematics; Mueller-Preussker, Michael [Berlin Humboldt-Univ. (Germany). Dept. of Physics

    2013-11-15

    This project investigates the applicability of quasi-Monte Carlo methods to Euclidean lattice systems in order to improve the asymptotic error scaling of observables for such theories. The error of an observable calculated by averaging over random observations generated from ordinary Monte Carlo simulations scales like N{sup -1/2}, where N is the number of observations. By means of quasi-Monte Carlo methods it is possible to improve this scaling for certain problems to N{sup -1}, or even further if the problems are regular enough. We adapted and applied this approach to simple systems like the quantum harmonic and anharmonic oscillator and verified an improved error scaling of all investigated observables in both cases.

  13. Quantum manifestation of systems on the macro-scale – the concept ...

    Indian Academy of Sciences (India)

    Transition amplitude; inelastic scattering; macro-scale quantum effects. ... ingly large wavelength of ∼5 cm for typical parameters (electron energy ε ∼ 1 keV ...... and hence as the generator of the transition amplitude wave at its position. As.

  14. Finite-size scaling for quantum chains with an oscillatory energy gap

    International Nuclear Information System (INIS)

    Hoeger, C.; Gehlen, G. von; Rittenberg, V.

    1984-07-01

    We show that the existence of zeroes of the energy gap for finite quantum chains is related to a nonvanishing wavevector. Finite-size scaling ansaetze are formulated for incommensurable and oscillatory structures. The ansaetze are verified in the one-dimensional XY model in a transverse field. (orig.)

  15. Large scale exact quantum dynamics calculations: Ten thousand quantum states of acetonitrile

    Science.gov (United States)

    Halverson, Thomas; Poirier, Bill

    2015-03-01

    'Exact' quantum dynamics (EQD) calculations of the vibrational spectrum of acetonitrile (CH3CN) are performed, using two different methods: (1) phase-space-truncated momentum-symmetrized Gaussian basis and (2) correlated truncated harmonic oscillator basis. In both cases, a simple classical phase space picture is used to optimize the selection of individual basis functions-leading to drastic reductions in basis size, in comparison with existing methods. Massive parallelization is also employed. Together, these tools-implemented into a single, easy-to-use computer code-enable a calculation of tens of thousands of vibrational states of CH3CN to an accuracy of 0.001-10 cm-1.

  16. Vision for single flux quantum very large scale integrated technology

    International Nuclear Information System (INIS)

    Silver, Arnold; Bunyk, Paul; Kleinsasser, Alan; Spargo, John

    2006-01-01

    Single flux quantum (SFQ) electronics is extremely fast and has very low on-chip power dissipation. SFQ VLSI is an excellent candidate for high-performance computing and other applications requiring extremely high-speed signal processing. Despite this, SFQ technology has generally not been accepted for system implementation. We argue that this is due, at least in part, to the use of outdated tools to produce SFQ circuits and chips. Assuming the use of tools equivalent to those employed in the semiconductor industry, we estimate the density of Josephson junctions, circuit speed, and power dissipation that could be achieved with SFQ technology. Today, CMOS lithography is at 90-65 nm with about 20 layers. Assuming equivalent technology, aggressively increasing the current density above 100 kA cm -2 to achieve junction speeds approximately 1000 GHz, and reducing device footprints by converting device profiles from planar to vertical, one could expect to integrate about 250 M Josephson junctions cm -2 into SFQ digital circuits. This should enable circuit operation with clock frequencies above 200 GHz and place approximately 20 K gates within a radius of one clock period. As a result, complete microprocessors, including integrated memory registers, could be fabricated on a single chip

  17. Vision for single flux quantum very large scale integrated technology

    Energy Technology Data Exchange (ETDEWEB)

    Silver, Arnold [Northrop Grumman Space Technology, One Space Park, Redondo Beach, CA 90278 (United States); Bunyk, Paul [Northrop Grumman Space Technology, One Space Park, Redondo Beach, CA 90278 (United States); Kleinsasser, Alan [Jet Propulsion Laboratory, 4800 Oak Grove Drive, Pasadena, CA 91109-8099 (United States); Spargo, John [Northrop Grumman Space Technology, One Space Park, Redondo Beach, CA 90278 (United States)

    2006-05-15

    Single flux quantum (SFQ) electronics is extremely fast and has very low on-chip power dissipation. SFQ VLSI is an excellent candidate for high-performance computing and other applications requiring extremely high-speed signal processing. Despite this, SFQ technology has generally not been accepted for system implementation. We argue that this is due, at least in part, to the use of outdated tools to produce SFQ circuits and chips. Assuming the use of tools equivalent to those employed in the semiconductor industry, we estimate the density of Josephson junctions, circuit speed, and power dissipation that could be achieved with SFQ technology. Today, CMOS lithography is at 90-65 nm with about 20 layers. Assuming equivalent technology, aggressively increasing the current density above 100 kA cm{sup -2} to achieve junction speeds approximately 1000 GHz, and reducing device footprints by converting device profiles from planar to vertical, one could expect to integrate about 250 M Josephson junctions cm{sup -2} into SFQ digital circuits. This should enable circuit operation with clock frequencies above 200 GHz and place approximately 20 K gates within a radius of one clock period. As a result, complete microprocessors, including integrated memory registers, could be fabricated on a single chip.

  18. Quantum critical scaling at the edge of Fermi liquid stability in a cuprate superconductor.

    Science.gov (United States)

    Butch, Nicholas P; Jin, Kui; Kirshenbaum, Kevin; Greene, Richard L; Paglione, Johnpierre

    2012-05-29

    In the high-temperature cuprate superconductors, the pervasiveness of anomalous electronic transport properties suggests that violation of conventional Fermi liquid behavior is closely tied to superconductivity. In other classes of unconventional superconductors, atypical transport is well correlated with proximity to a quantum critical point, but the relative importance of quantum criticality in the cuprates remains uncertain. Here, we identify quantum critical scaling in the electron-doped cuprate material La(2-x)Ce(x)CuO(4) with a line of quantum critical points that surrounds the superconducting phase as a function of magnetic field and charge doping. This zero-temperature phase boundary, which delineates a metallic Fermi liquid regime from an extended non-Fermi liquid ground state, closely follows the upper critical field of the overdoped superconducting phase and gives rise to an expanse of distinct non-Fermi liquid behavior at finite temperatures. Together with signatures of two distinct flavors of quantum fluctuations, these facts suggest that quantum criticality plays a significant role in shaping the anomalous properties of the cuprate phase diagram.

  19. Decoherence in adiabatic quantum computation

    Science.gov (United States)

    Albash, Tameem; Lidar, Daniel A.

    2015-06-01

    Recent experiments with increasingly larger numbers of qubits have sparked renewed interest in adiabatic quantum computation, and in particular quantum annealing. A central question that is repeatedly asked is whether quantum features of the evolution can survive over the long time scales used for quantum annealing relative to standard measures of the decoherence time. We reconsider the role of decoherence in adiabatic quantum computation and quantum annealing using the adiabatic quantum master-equation formalism. We restrict ourselves to the weak-coupling and singular-coupling limits, which correspond to decoherence in the energy eigenbasis and in the computational basis, respectively. We demonstrate that decoherence in the instantaneous energy eigenbasis does not necessarily detrimentally affect adiabatic quantum computation, and in particular that a short single-qubit T2 time need not imply adverse consequences for the success of the quantum adiabatic algorithm. We further demonstrate that boundary cancellation methods, designed to improve the fidelity of adiabatic quantum computing in the closed-system setting, remain beneficial in the open-system setting. To address the high computational cost of master-equation simulations, we also demonstrate that a quantum Monte Carlo algorithm that explicitly accounts for a thermal bosonic bath can be used to interpolate between classical and quantum annealing. Our study highlights and clarifies the significantly different role played by decoherence in the adiabatic and circuit models of quantum computing.

  20. Performance of the improved version of Monte Carlo code A 3MCNP for large-scale shielding problems

    International Nuclear Information System (INIS)

    Omura, M.; Miyake, Y.; Hasegawa, T.; Ueki, K.; Sato, O.; Haghighat, A.; Sjoden, G. E.

    2005-01-01

    A 3MCNP (Automatic Adjoint Accelerated MCNP) is a revised version of the MCNP Monte Carlo code, which automatically prepares variance reduction parameters for the CADIS (Consistent Adjoint Driven Importance Sampling) methodology. Using a deterministic 'importance' (or adjoint) function, CADIS performs source and transport biasing within the weight-window technique. The current version of A 3MCNP uses the three-dimensional (3-D) Sn transport TORT code to determine a 3-D importance function distribution. Based on simulation of several real-life problems, it is demonstrated that A 3MCNP provides precise calculation results with a remarkably short computation time by using the proper and objective variance reduction parameters. However, since the first version of A 3MCNP provided only a point source configuration option for large-scale shielding problems, such as spent-fuel transport casks, a large amount of memory may be necessary to store enough points to properly represent the source. Hence, we have developed an improved version of A 3MCNP (referred to as A 3MCNPV) which has a volumetric source configuration option. This paper describes the successful use of A 3MCNPV for a concrete cask neutron and gamma-ray shielding problem, and a PWR dosimetry problem. (authors)

  1. Origin of two time-scale regimes in potentiometric titration of metal oxides. A replica kinetic Monte Carlo study

    International Nuclear Information System (INIS)

    Zarzycki, Piotr P.; Rosso, Kevin M.

    2009-01-01

    Replica Kinetic Monte Carlo simulations were used to study the characteristic time scales of potentiometric titration of the metal oxides and (oxy)hydroxides. The effect of surface heterogeneity and surface transformation on the titration kinetics were also examined. Two characteristic relaxation times are often observed experimentally, with the trailing slower part attributed to surface non-uniformity, porosity, polymerization, amorphization, and other dynamic surface processes induced by unbalanced surface charge. However, our simulations show that these two characteristic relaxation times are intrinsic to the proton binding reaction for energetically homogeneous surfaces, and therefore surface heterogeneity or transformation do not necessarily need to be invoked. However, all such second-order surface processes are found to intensify the separation and distinction of the two kinetic regimes. The effect of surface energetic-topographic non-uniformity, as well dynamic surface transformation, interface roughening/smoothing were described in a statistical fashion. Furthermore, our simulations show that a shift in the point-of-zero charge is expected from increased titration speed and the pH-dependence of the titration measurement error is in excellent agreement with experimental studies.

  2. Origin of two time-scale regimes in potentiometric titration of metal oxides. A replica kinetic Monte Carlo study.

    Science.gov (United States)

    Zarzycki, Piotr; Rosso, Kevin M

    2009-06-16

    Replica kinetic Monte Carlo simulations were used to study the characteristic time scales of potentiometric titration of the metal oxides and (oxy)hydroxides. The effect of surface heterogeneity and surface transformation on the titration kinetics were also examined. Two characteristic relaxation times are often observed experimentally, with the trailing slower part attributed to surface nonuniformity, porosity, polymerization, amorphization, and other dynamic surface processes induced by unbalanced surface charge. However, our simulations show that these two characteristic relaxation times are intrinsic to the proton-binding reaction for energetically homogeneous surfaces, and therefore surface heterogeneity or transformation does not necessarily need to be invoked. However, all such second-order surface processes are found to intensify the separation and distinction of the two kinetic regimes. The effect of surface energetic-topographic nonuniformity, as well dynamic surface transformation, interface roughening/smoothing were described in a statistical fashion. Furthermore, our simulations show that a shift in the point-of-zero charge is expected from increased titration speed, and the pH-dependence of the titration measurement error is in excellent agreement with experimental studies.

  3. 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

  4. Statistical analysis of error rate of large-scale single flux quantum logic circuit by considering fluctuation of timing parameters

    International Nuclear Information System (INIS)

    Yamanashi, Yuki; Masubuchi, Kota; Yoshikawa, Nobuyuki

    2016-01-01

    The relationship between the timing margin and the error rate of the large-scale single flux quantum logic circuits is quantitatively investigated to establish a timing design guideline. We observed that the fluctuation in the set-up/hold time of single flux quantum logic gates caused by thermal noises is the most probable origin of the logical error of the large-scale single flux quantum circuit. The appropriate timing margin for stable operation of the large-scale logic circuit is discussed by taking the fluctuation of setup/hold time and the timing jitter in the single flux quantum circuits. As a case study, the dependence of the error rate of the 1-million-bit single flux quantum shift register on the timing margin is statistically analyzed. The result indicates that adjustment of timing margin and the bias voltage is important for stable operation of a large-scale SFQ logic circuit.

  5. Statistical analysis of error rate of large-scale single flux quantum logic circuit by considering fluctuation of timing parameters

    Energy Technology Data Exchange (ETDEWEB)

    Yamanashi, Yuki, E-mail: yamanasi@ynu.ac.jp [Department of Electrical and Computer Engineering, Yokohama National University, Tokiwadai 79-5, Hodogaya-ku, Yokohama 240-8501 (Japan); Masubuchi, Kota; Yoshikawa, Nobuyuki [Department of Electrical and Computer Engineering, Yokohama National University, Tokiwadai 79-5, Hodogaya-ku, Yokohama 240-8501 (Japan)

    2016-11-15

    The relationship between the timing margin and the error rate of the large-scale single flux quantum logic circuits is quantitatively investigated to establish a timing design guideline. We observed that the fluctuation in the set-up/hold time of single flux quantum logic gates caused by thermal noises is the most probable origin of the logical error of the large-scale single flux quantum circuit. The appropriate timing margin for stable operation of the large-scale logic circuit is discussed by taking the fluctuation of setup/hold time and the timing jitter in the single flux quantum circuits. As a case study, the dependence of the error rate of the 1-million-bit single flux quantum shift register on the timing margin is statistically analyzed. The result indicates that adjustment of timing margin and the bias voltage is important for stable operation of a large-scale SFQ logic circuit.

  6. Scales of Time Where the Quantum Discord Allows an Efficient Execution of the DQC1 Algorithm

    Directory of Open Access Journals (Sweden)

    M. Ávila

    2014-01-01

    Full Text Available The power of one qubit deterministic quantum processor (DQC1 (Knill and Laflamme (1998 generates a nonclassical correlation known as quantum discord. The DQC1 algorithm executes in an efficient way with a characteristic time given by τ=Tr[Un]/2n, where Un is an n qubit unitary gate. For pure states, quantum discord means entanglement while for mixed states such a quantity is more than entanglement. Quantum discord can be thought of as the mutual information between two systems. Within the quantum discord approach the role of time in an efficient evaluation of τ is discussed. It is found that the smaller the value of t/T is, where t is the time of execution of the DQC1 algorithm and T is the scale of time where the nonclassical correlations prevail, the more efficient the calculation of τ is. A Mösbauer nucleus might be a good processor of the DQC1 algorithm while a nuclear spin chain would not be efficient for the calculation of τ.

  7. Two-loop scale-invariant scalar potential and quantum effective operators

    CERN Document Server

    Ghilencea, D.M.

    2016-11-29

    Spontaneous breaking of quantum scale invariance may provide a solution to the hierarchy and cosmological constant problems. In a scale-invariant regularization, we compute the two-loop potential of a higgs-like scalar $\\phi$ in theories in which scale symmetry is broken only spontaneously by the dilaton ($\\sigma$). Its vev $\\langle\\sigma\\rangle$ generates the DR subtraction scale ($\\mu\\sim\\langle\\sigma\\rangle$), which avoids the explicit scale symmetry breaking by traditional regularizations (where $\\mu$=fixed scale). The two-loop potential contains effective operators of non-polynomial nature as well as new corrections, beyond those obtained with explicit breaking ($\\mu$=fixed scale). These operators have the form: $\\phi^6/\\sigma^2$, $\\phi^8/\\sigma^4$, etc, which generate an infinite series of higher dimensional polynomial operators upon expansion about $\\langle\\sigma\\rangle\\gg \\langle\\phi\\rangle$, where such hierarchy is arranged by {\\it one} initial, classical tuning. These operators emerge at the quantum...

  8. Polylogs, thermodynamics and scaling functions of one-dimensional quantum many-body systems

    International Nuclear Information System (INIS)

    Guan, X-W; Batchelor, M T

    2011-01-01

    We demonstrate that the thermodynamics of one-dimensional Lieb-Liniger bosons can be accurately calculated in analytic fashion using the polylog function in the framework of the thermodynamic Bethe ansatz. The approach does away with the need to numerically solve the thermodynamic Bethe ansatz (Yang-Yang) equation. The expression for the equation of state allows the exploration of Tomonaga-Luttinger liquid physics and quantum criticality in an archetypical quantum system. In particular, the low-temperature phase diagram is obtained, along with the scaling functions for the density and compressibility. It has been shown recently by Guan and Ho (arXiv:1010.1301) that such scaling can be used to map out the criticality of ultracold fermionic atoms in experiments. We show here how to map out quantum criticality for Lieb-Liniger bosons. More generally, the polylog function formalism can be applied to a wide range of Bethe ansatz integrable quantum many-body systems which are currently of theoretical and experimental interest, such as strongly interacting multi-component fermions, spinor bosons and mixtures of bosons and fermions. (fast track communication)

  9. Utilizing Monte-Carlo radiation transport and spallation cross sections to estimate nuclide dependent scaling with altitude

    Science.gov (United States)

    Argento, D.; Reedy, R. C.; Stone, J.

    2010-12-01

    Cosmogenic Nuclides (CNs) are a critical new tool for geomorphology, allowing researchers to date Earth surface events and measure process rates [1]. Prior to CNs, many of these events and processes had no absolute method for measurement and relied entirely on relative methods [2]. Continued improvements in CN methods are necessary for expanding analytic capability in geomorphology. In the last two decades, significant progress has been made in refining these methods and reducing analytic uncertainties [1,3]. Calibration data and scaling methods are being developed to provide a self consistent platform for use in interpreting nuclide concentration values into geologic data [4]. However, nuclide dependent scaling has been difficult to address due to analytic uncertainty and sparseness in altitude transects. Artificial target experiments are underway, but these experiments take considerable time for nuclide buildup in lower altitudes. In this study, a Monte Carlo method radiation transport code, MCNPX, is used to model the galactic cosmic-ray radiation impinging on the upper atmosphere and track the resulting secondary particles through a model of the Earth’s atmosphere and lithosphere. To address the issue of nuclide dependent scaling, the neutron flux values determined by the MCNPX simulation are folded in with estimated cross-section values [5,6]. Preliminary calculations indicate that scaling of nuclide production potential in free air seems to be a function of both altitude and nuclide production pathway. At 0 g/cm2 (sea-level) all neutron spallation pathways have attenuation lengths within 1% of 130 g/cm2. However, the differences in attenuation length are exacerbated with increasing altitude. At 530 g/cm2 atmospheric height (~5,500 m), the apparent attenuation lengths for aggregate SiO2(n,x)10Be, aggregate SiO2(n,x)14C and K(n,x)36Cl become 149.5 g/cm2, 151 g/cm2 and 148 g/cm2 respectively. At 700 g/cm2 atmospheric height (~8,400m - close to the highest

  10. Multilevel parallel strategy on Monte Carlo particle transport for the large-scale full-core pin-by-pin simulations

    International Nuclear Information System (INIS)

    Zhang, B.; Li, G.; Wang, W.; Shangguan, D.; Deng, L.

    2015-01-01

    This paper introduces the Strategy of multilevel hybrid parallelism of JCOGIN Infrastructure on Monte Carlo Particle Transport for the large-scale full-core pin-by-pin simulations. The particle parallelism, domain decomposition parallelism and MPI/OpenMP parallelism are designed and implemented. By the testing, JMCT presents the parallel scalability of JCOGIN, which reaches the parallel efficiency 80% on 120,000 cores for the pin-by-pin computation of the BEAVRS benchmark. (author)

  11. Scaling of anomalous hall effect in amorphous CoFeB Films with accompanying quantum correction

    KAUST Repository

    Zhang, Yan

    2015-05-08

    Scaling of anomalous Hall effect in amorphous CoFeB films with thickness ranging from 2 to 160 nm have been investigated. We have found that the scaling relationship between longitudinal (ρxx) and anomalous Hall (ρAH) resistivity is distinctly different in the Bloch and localization regions. For ultrathin CoFeB films, the sheet resistance (Rxx) and anomalous Hall conductance (GAH) received quantum correction from electron localization showing two different scaling relationships at different temperature regions. In contrast, the thicker films show a metallic conductance, which have only one scaling relationship in the entire temperature range. Furthermore, in the dirty regime of localization regions, an unconventional scaling relationship View the MathML sourceσAH∝σxxα with α=1.99 is found, rather than α=1.60 predicted by the unified theory.

  12. Quantum criticality and emergence of the T/B scaling in strongly correlated metals

    International Nuclear Information System (INIS)

    Watanabe, Shinji; Miyake, Kazumasa

    2016-01-01

    A new type of scaling observed in heavy-electron metal β-YbAlB_4, where the magnetic susceptibility is expressed as a single scaling function of the ratio of temperature T and magnetic field B over four decades, is examined theoretically. We develop the mode-coupling theory for critical Yb-valence fluctuations under a magnetic field, verifying that the T/B scaling behavior appears near the QCP of the valence transition. Emergence of the T/B scaling indicates the presence of the small characteristic temperature of the critical Yb-valence fluctuation due to the strong local correlation effect. It is discussed that the T/B scaling as well as the unconventional criticality is explained from the viewpoint of the quantum valence criticality in a unified way.

  13. Quantum criticality and emergence of the T/B scaling in strongly correlated metals

    Energy Technology Data Exchange (ETDEWEB)

    Watanabe, Shinji [Department of Basic Sciences, Kyushu Institute of Technology, Kitakyushu (Japan); Miyake, Kazumasa [Toyota Physical and Chemical Research Institute, Nagakute (Japan)

    2016-02-15

    A new type of scaling observed in heavy-electron metal β-YbAlB{sub 4}, where the magnetic susceptibility is expressed as a single scaling function of the ratio of temperature T and magnetic field B over four decades, is examined theoretically. We develop the mode-coupling theory for critical Yb-valence fluctuations under a magnetic field, verifying that the T/B scaling behavior appears near the QCP of the valence transition. Emergence of the T/B scaling indicates the presence of the small characteristic temperature of the critical Yb-valence fluctuation due to the strong local correlation effect. It is discussed that the T/B scaling as well as the unconventional criticality is explained from the viewpoint of the quantum valence criticality in a unified way.

  14. Atomic-scale structure of self-assembled In(Ga)As quantum rings in GaAs

    NARCIS (Netherlands)

    Offermans, P.; Koenraad, P.M.; Wolter, J.H.; Granados, D.; Garcia, J.M.; Fomin, V.; Gladilin, V.N.; Devreese, J.T.

    2005-01-01

    We present an atomic-scale analysis of the indium distribution of self-assembled In(Ga)As quantum rings (QRs) which are formed from InAs quantum dots by capping with a thin layer of GaAs and subsequent annealing. We find that the size and shape of QRs as observed by cross-sectional scanning

  15. Porphyrins as Corrosion Inhibitors for N80 Steel in 3.5% NaCl Solution: Electrochemical, Quantum Chemical, QSAR and Monte Carlo Simulations Studies

    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.

  16. Commensurate scale relations: Precise tests of quantum chromodynamics without scale or scheme ambiguity

    International Nuclear Information System (INIS)

    Brodsky, S.J.; Lu, H.J.

    1994-10-01

    We derive commensurate scale relations which relate perturbatively calculable QCD observables to each other, including the annihilation ratio R e+ e - , the heavy quark potential, τ decay, and radiative corrections to structure function sum rules. For each such observable one can define an effective charge, such as α R (√s)/π ≡ R e+ e - (√s)/(3Σe q 2 )-1. The commensurate scale relation connecting the effective charges for observables A and B has the form α A (Q A ) α B (Q B )(1 + r A/Bπ / αB + hor-ellipsis), where the coefficient r A/B is independent of the number of flavors ∫ contributing to coupling renormalization, as in BLM scale-fixing. The ratio of scales Q A /Q B is unique at leading order and guarantees that the observables A and B pass through new quark thresholds at the same physical scale. In higher orders a different renormalization scale Q n* is assigned for each order n in the perturbative series such that the coefficients of the series are identical to that of a invariant theory. The commensurate scale relations and scales satisfy the renormalization group transitivity rule which ensures that predictions in PQCD are independent of the choice of an intermediate renormalization scheme C. In particular, scale-fixed predictions can be made without reference to theoretically constructed singular renormalization schemes such as MS. QCD can thus be tested in a new and precise way by checking that the effective charges of observables track both in their relative normalization and in their commensurate scale dependence. The commensurate scale relations which relate the radiative corrections to the annihilation ratio R e + e - to the radiative corrections for the Bjorken and Gross-Llewellyn Smith sum rules are particularly elegant and interesting

  17. Progress towards an effective model for FeSe from high-accuracy first-principles quantum Monte Carlo

    Science.gov (United States)

    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.

  18. Density functional theory versus quantum Monte Carlo simulations of Fermi gases in the optical-lattice arena★

    Science.gov (United States)

    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.

  19. Combined quantum chemistry and Monte Carlo simulation of competitive adsorption of O{sub 2} and OH on Pt surfaces

    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.

  20. At the Limits of Criticality-Based Quantum Metrology: Apparent Super-Heisenberg Scaling Revisited

    Science.gov (United States)

    Rams, Marek M.; Sierant, Piotr; Dutta, Omyoti; Horodecki, Paweł; Zakrzewski, Jakub

    2018-04-01

    We address the question of whether the super-Heisenberg scaling for quantum estimation is indeed realizable. We unify the results of two approaches. In the first one, the original system is compared with its copy rotated by the parameter-dependent dynamics. If the parameter is coupled to the one-body part of the Hamiltonian, the precision of its estimation is known to scale at most as N-1 (Heisenberg scaling) in terms of the number of elementary subsystems used N . The second approach compares the overlap between the ground states of the parameter-dependent Hamiltonian in critical systems, often leading to an apparent super-Heisenberg scaling. However, we point out that if one takes into account the scaling of time needed to perform the necessary operations, i.e., ensuring adiabaticity of the evolution, the Heisenberg limit given by the rotation scenario is recovered. We illustrate the general theory on a ferromagnetic Heisenberg spin chain example and show that it exhibits such super-Heisenberg scaling of ground-state fidelity around the critical value of the parameter (magnetic field) governing the one-body part of the Hamiltonian. Even an elementary estimator represented by a single-site magnetization already outperforms the Heisenberg behavior providing the N-1.5 scaling. In this case, Fisher information sets the ultimate scaling as N-1.75, which can be saturated by measuring magnetization on all sites simultaneously. We discuss universal scaling predictions of the estimation precision offered by such observables, both at zero and finite temperatures, and support them with numerical simulations in the model. We provide an experimental proposal of realization of the considered model via mapping the system to ultracold bosons in a periodically shaken optical lattice. We explicitly derive that the Heisenberg limit is recovered when the time needed for preparation of quantum states involved is taken into account.

  1. Combined Monte Carlo and quantum mechanics study of the solvatochromism of phenol in water. The origin of the blue shift of the lowest pi-pi* transition.

    Science.gov (United States)

    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.

  2. The Importance of Electron Correlation on Stacking Interaction of Adenine-Thymine Base-Pair Step in B-DNA: A Quantum Monte Carlo Study.

    Science.gov (United States)

    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.

  3. A first look at Quasi-Monte Carlo for lattice field theory problems

    International Nuclear Information System (INIS)

    Jansen, K.; Leovey, H.; Griewank, A.; Nube, A.; Humboldt-Universitaet, Berlin; Mueller-Preussker, M.

    2012-11-01

    In this project we initiate an investigation of the applicability of Quasi-Monte Carlo methods to lattice field theories in order to improve the asymptotic error behavior of observables for such theories. In most cases the error of an observable calculated by averaging over random observations generated from an ordinary Monte Carlo simulation behaves like N -1/2 , where N is the number of observations. By means of Quasi-Monte Carlo methods it is possible to improve this behavior for certain problems to up to N -1 . We adapted and applied this approach to simple systems like the quantum harmonic and anharmonic oscillator and verified an improved error scaling.

  4. Quantum dynamics via Planck-scale-stepped action-carrying 'Graph Paths'

    CERN Document Server

    Chew, Geoffrey Foucar

    2003-01-01

    A divergence-free, parameter-free, path-based discrete-time quantum dynamics is designed to not only enlarge the achievements of general relativity and the standard particle model, by approximations at spacetime scales far above Planck scale while far below Hubble scale, but to allow tackling of hitherto inaccessible questions. ''Path space'' is larger than and precursor to Hilbert-space basis. The wave-function-propagating paths are action-carrying structured graphs-cubic and quartic structured vertices connected by structured ''fermionic'' or ''bosonic'' ''particle'' and ''nonparticle'' arcs. A Planck-scale path step determines the gravitational constant while controlling all graph structure. The basis of the theory's (zero-rest-mass) elementary-particle Hilbert space (which includes neither gravitons nor scalar bosons) resides in particle arcs. Nonparticle arcs within a path are responsible for energy and rest mass.

  5. Kinetic Monte Carlo simulations and cross-sectional scanning tunneling microscopy as tools to investigate the heteroepitaxial capping of self-assembled quantum dots

    NARCIS (Netherlands)

    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

  6. Quantum

    CERN Document Server

    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.

  7. Effects of adaptive degrees of trust on coevolution of quantum strategies on scale-free networks

    Science.gov (United States)

    Li, Qiang; Chen, Minyou; Perc, Matjaž; Iqbal, Azhar; Abbott, Derek

    2013-10-01

    We study the impact of adaptive degrees of trust on the evolution of cooperation in the quantum prisoner's dilemma game. In addition to the strategies, links between players are also subject to evolution. Starting with a scale-free interaction network, players adjust trust towards their neighbors based on received payoffs. The latter governs the strategy adoption process, while trust governs the rewiring of links. As soon as the degree of trust towards a neighbor drops to zero, the link is rewired to another randomly chosen player within the network. We find that for small temptations to defect cooperators always dominate, while for intermediate and strong temptations a single quantum strategy is able to outperform all other strategies. In general, reciprocal trust remains within close relationships and favors the dominance of a single strategy. Due to coevolution, the power-law degree distributions transform to Poisson distributions.

  8. Universality in quantum chaos and the one-parameter scaling theory.

    Science.gov (United States)

    García-García, Antonio M; Wang, Jiao

    2008-02-22

    The one-parameter scaling theory is adapted to the context of quantum chaos. We define a generalized dimensionless conductance, g, semiclassically and then study Anderson localization corrections by renormalization group techniques. This analysis permits a characterization of the universality classes associated to a metal (g-->infinity), an insulator (g-->0), and the metal-insulator transition (g-->g(c)) in quantum chaos provided that the classical phase space is not mixed. According to our results the universality class related to the metallic limit includes all the systems in which the Bohigas-Giannoni-Schmit conjecture holds but automatically excludes those in which dynamical localization effects are important. The universality class related to the metal-insulator transition is characterized by classical superdiffusion or a fractal spectrum in low dimensions (d < or = 2). Several examples are discussed in detail.

  9. Generation of large scale GHZ states with the interactions of photons and quantum-dot spins

    Science.gov (United States)

    Miao, Chun; Fang, Shu-Dong; Dong, Ping; Yang, Ming; Cao, Zhuo-Liang

    2018-03-01

    We present a deterministic scheme for generating large scale GHZ states in a cavity-quantum dot system. A singly charged quantum dot is embedded in a double-sided optical microcavity with partially reflective top and bottom mirrors. The GHZ-type Bell spin state can be created and two n-spin GHZ states can be perfectly fused to a 2n-spin GHZ state with the help of n ancilla single-photon pulses. The implementation of the current scheme only depends on the photon detection and its need not to operate multi-qubit gates and multi-qubit measurements. Discussions about the effect of the cavity loss, side leakage and exciton cavity coupling strength for the fidelity of generated states show that the fidelity can remain high enough by controlling system parameters. So the current scheme is simple and feasible in experiment.

  10. Molecular scale track structure simulations in liquid water using the Geant4-DNA Monte-Carlo processes

    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

  11. Realization of a Tunable Dissipation Scale in a Turbulent Cascade using a Quantum Gas

    Science.gov (United States)

    Navon, Nir; Eigen, Christoph; Zhang, Jinyi; Lopes, Raphael; Smith, Robert; Hadzibabic, Zoran

    2017-04-01

    Many turbulent flows form so-called cascades, where excitations injected at large length scales, are transported to gradually smaller scales until they reach a dissipation scale. We initiate a turbulent cascade in a dilute Bose fluid by pumping energy at the container scale of an optical box trap using an oscillating magnetic force. In contrast to classical fluids where the dissipation scale is set by the viscosity of the fluid, the turbulent cascade of our quantum gas finishes when the particles kinetic energy exceeds the laser-trap depth. This mechanism thus allows us to effectively tune the dissipation scale where particles (and energy) are lost, and measure the particle flux in the cascade at the dissipation scale. We observe a unit power-law decay of the particle-dissipation rate with trap depth, which confirms the surprising prediction that in a wave-turbulent direct energy cascade, the particle flux vanishes in the ideal limit where the dissipation length scale tends to zero.

  12. Rough surface electrical contact resistance considering scale dependent properties and quantum effects

    International Nuclear Information System (INIS)

    Jackson, Robert L.; Crandall, Erika R.; Bozack, Michael J.

    2015-01-01

    The objective of this work is to evaluate the effect of scale dependent mechanical and electrical properties on electrical contact resistance (ECR) between rough surfaces. This work attempts to build on existing ECR models that neglect potentially important quantum- and size-dependent contact and electrical conduction mechanisms present due to the asperity sizes on typical surfaces. The electrical conductance at small scales can quantize or show a stepping trend as the contact area is varied in the range of the free electron Fermi wavelength squared. This work then evaluates if these effects remain important for the interface between rough surfaces, which may include many small scale contacts of varying sizes. The results suggest that these effects may be significant in some cases, while insignificant for others. It depends on the load and the multiscale structure of the surface roughness

  13. Theory of critical phenomena in finite-size systems scaling and quantum effects

    CERN Document Server

    Brankov, Jordan G; Tonchev, Nicholai S

    2000-01-01

    The aim of this book is to familiarise the reader with the rich collection of ideas, methods and results available in the theory of critical phenomena in systems with confined geometry. The existence of universal features of the finite-size effects arising due to highly correlated classical or quantum fluctuations is explained by the finite-size scaling theory. This theory (1) offers an interpretation of experimental results on finite-size effects in real systems; (2) gives the most reliable tool for extrapolation to the thermodynamic limit of data obtained by computer simulations; (3) reveals

  14. Search for extra spatial dimensions and TeV scale quantum gravity at LEP-2

    International Nuclear Information System (INIS)

    Litke, A.M.

    2001-01-01

    A number of measurements which probe the experimental consequences of extra spatial dimensions and TeV scale quantum gravity are accessible at the LEP-2 electron-positron collider. Preliminary results on the following processes, performed with the ALEPH detector at center of mass energies around 200 GeV, are presented: 1. search for direct graviton production in the reaction e + e - →γG; and, 2. search for effects due to virtual graviton exchange in the reactions e + e - →γγ and fermion-anti-fermion pairs

  15. A chip-scale, telecommunications-band frequency conversion interface for quantum emitters.

    Science.gov (United States)

    Agha, Imad; Ates, Serkan; Davanço, Marcelo; Srinivasan, Kartik

    2013-09-09

    We describe a chip-scale, telecommunications-band frequency conversion interface designed for low-noise operation at wavelengths desirable for common single photon emitters. Four-wave-mixing Bragg scattering in silicon nitride waveguides is used to demonstrate frequency upconversion and downconversion between the 980 nm and 1550 nm wavelength regions, with signal-to-background levels > 10 and conversion efficiency of ≈ -60 dB at low continuous wave input pump powers ( 25 % in existing geometries. Finally, we present waveguide designs that can be used to connect shorter wavelength (637 nm to 852 nm) quantum emitters with 1550 nm.

  16. Entanglement percolation on a quantum internet with scale-free and clustering characters

    International Nuclear Information System (INIS)

    Wu Liang; Zhu Shiqun

    2011-01-01

    The applicability of entanglement percolation protocol to real Internet structure is investigated. If the current Internet can be used directly in the quantum regime, the protocol can provide a way to establish long-distance entanglement when the links are pure nonmaximally entangled states. This applicability is primarily due to the combination of scale-free degree distribution and a high level of clustering, both of which are widely observed in many natural and artificial networks including the current Internet. It suggests that the topology of real Internet may play an important role in entanglement establishment.

  17. Entanglement percolation on a quantum internet with scale-free and clustering characters

    Energy Technology Data Exchange (ETDEWEB)

    Wu Liang; Zhu Shiqun [School of Physical Science and Technology, Soochow University, Suzhou, Jiangsu 215006 (China)

    2011-11-15

    The applicability of entanglement percolation protocol to real Internet structure is investigated. If the current Internet can be used directly in the quantum regime, the protocol can provide a way to establish long-distance entanglement when the links are pure nonmaximally entangled states. This applicability is primarily due to the combination of scale-free degree distribution and a high level of clustering, both of which are widely observed in many natural and artificial networks including the current Internet. It suggests that the topology of real Internet may play an important role in entanglement establishment.

  18. Scale relativity theory and integrative systems biology: 2. Macroscopic quantum-type mechanics.

    Science.gov (United States)

    Nottale, Laurent; Auffray, Charles

    2008-05-01

    In these two companion papers, we provide an overview and a brief history of the multiple roots, current developments and recent advances of integrative systems biology and identify multiscale integration as its grand challenge. Then we introduce the fundamental principles and the successive steps that have been followed in the construction of the scale relativity theory, which aims at describing the effects of a non-differentiable and fractal (i.e., explicitly scale dependent) geometry of space-time. The first paper of this series was devoted, in this new framework, to the construction from first principles of scale laws of increasing complexity, and to the discussion of some tentative applications of these laws to biological systems. In this second review and perspective paper, we describe the effects induced by the internal fractal structures of trajectories on motion in standard space. Their main consequence is the transformation of classical dynamics into a generalized, quantum-like self-organized dynamics. A Schrödinger-type equation is derived as an integral of the geodesic equation in a fractal space. We then indicate how gauge fields can be constructed from a geometric re-interpretation of gauge transformations as scale transformations in fractal space-time. Finally, we introduce a new tentative development of the theory, in which quantum laws would hold also in scale space, introducing complexergy as a measure of organizational complexity. Initial possible applications of this extended framework to the processes of morphogenesis and the emergence of prokaryotic and eukaryotic cellular structures are discussed. Having founded elements of the evolutionary, developmental, biochemical and cellular theories on the first principles of scale relativity theory, we introduce proposals for the construction of an integrative theory of life and for the design and implementation of novel macroscopic quantum-type experiments and devices, and discuss their potential

  19. N=2→0 super no-scale models and moduli quantum stability

    Directory of Open Access Journals (Sweden)

    Costas Kounnas

    2017-06-01

    Full Text Available We consider a class of heterotic N=2→0 super no-scale Z2-orbifold models. An appropriate stringy Scherk–Schwarz supersymmetry breaking induces tree level masses to all massless bosons of the twisted hypermultiplets and therefore stabilizes all twisted moduli. At high supersymmetry breaking scale, the tachyons that occur in the N=4→0 parent theories are projected out, and no Hagedorn-like instability takes place in the N=2→0 models (for small enough marginal deformations. At low supersymmetry breaking scale, the stability of the untwisted moduli is studied at the quantum level by taking into account both untwisted and twisted contributions to the 1-loop effective potential. The latter depends on the specific branch of the gauge theory along which the background can be deformed. We derive its expression in terms of all classical marginal deformations in the pure Coulomb phase, and in some mixed Coulomb/Higgs phases. In this class of models, the super no-scale condition requires having at the massless level equal numbers of untwisted bosonic and twisted fermionic degrees of freedom. Finally, we show that N=1→0 super no-scale models are obtained by implementing a second Z2 orbifold twist on N=2→0 super no-scale Z2-orbifold models.

  20. On the mass-coupling relation of multi-scale quantum integrable models

    Energy Technology Data Exchange (ETDEWEB)

    Bajnok, Zoltán; Balog, János [MTA Lendület Holographic QFT Group, Wigner Research Centre,H-1525 Budapest 114, P.O.B. 49 (Hungary); Ito, Katsushi [Department of Physics, Tokyo Institute of Technology,2-12-1 Ookayama, Meguro-ku, Tokyo 152-8551 (Japan); Satoh, Yuji [Institute of Physics, University of Tsukuba,1-1-1 Tennodai, Tsukuba, Ibaraki 305-8571 (Japan); Tóth, Gábor Zsolt [MTA Lendület Holographic QFT Group, Wigner Research Centre,H-1525 Budapest 114, P.O.B. 49 (Hungary)

    2016-06-13

    We determine exactly the mass-coupling relation for the simplest multi-scale quantum integrable model, the homogenous sine-Gordon model with two independent mass-scales. We first reformulate its perturbed coset CFT description in terms of the perturbation of a projected product of minimal models. This representation enables us to identify conserved tensor currents on the UV side. These UV operators are then mapped via form factor perturbation theory to operators on the IR side, which are characterized by their form factors. The relation between the UV and IR operators is given in terms of the sought-for mass-coupling relation. By generalizing the Θ sum rule Ward identity we are able to derive differential equations for the mass-coupling relation, which we solve in terms of hypergeometric functions. We check these results against the data obtained by numerically solving the thermodynamic Bethe Ansatz equations, and find a complete agreement.

  1. Atomic-Scale Nuclear Spin Imaging Using Quantum-Assisted Sensors in Diamond

    Directory of Open Access Journals (Sweden)

    A. Ajoy

    2015-01-01

    Full Text Available Nuclear spin imaging at the atomic level is essential for the understanding of fundamental biological phenomena and for applications such as drug discovery. The advent of novel nanoscale sensors promises to achieve the long-standing goal of single-protein, high spatial-resolution structure determination under ambient conditions. In particular, quantum sensors based on the spin-dependent photoluminescence of nitrogen-vacancy (NV centers in diamond have recently been used to detect nanoscale ensembles of external nuclear spins. While NV sensitivity is approaching single-spin levels, extracting relevant information from a very complex structure is a further challenge since it requires not only the ability to sense the magnetic field of an isolated nuclear spin but also to achieve atomic-scale spatial resolution. Here, we propose a method that, by exploiting the coupling of the NV center to an intrinsic quantum memory associated with the nitrogen nuclear spin, can reach a tenfold improvement in spatial resolution, down to atomic scales. The spatial resolution enhancement is achieved through coherent control of the sensor spin, which creates a dynamic frequency filter selecting only a few nuclear spins at a time. We propose and analyze a protocol that would allow not only sensing individual spins in a complex biomolecule, but also unraveling couplings among them, thus elucidating local characteristics of the molecule structure.

  2. Equation of state, universal profiles, scaling and macroscopic quantum effects in warm dark matter galaxies

    Energy Technology Data Exchange (ETDEWEB)

    Vega, H.J. de [Sorbonne Universites, Universite Pierre et Marie Curie UPMC Paris VI, LPTHE CNRS UMR 7589, Paris Cedex 05 (France); Sanchez, N.G. [Observatoire de Paris PSL Research University, Sorbonne Universites UPMC Paris VI, Observatoire de Paris, LERMA CNRS UMR 8112, Paris (France)

    2017-02-15

    The Thomas-Fermi approach to galaxy structure determines self-consistently and non-linearly the gravitational potential of the fermionic warm dark matter (WDM) particles given their quantum distribution function f(E). This semiclassical framework accounts for the quantum nature and high number of DM particles, properly describing gravitational bounded and quantum macroscopic systems as neutron stars, white dwarfs and WDM galaxies. We express the main galaxy magnitudes as the halo radius r{sub h}, mass M{sub h}, velocity dispersion and phase space density in terms of the surface density which is important to confront to observations. From these expressions we derive the general equation of state for galaxies, i.e., the relation between pressure and density, and provide its analytic expression. Two regimes clearly show up: (1) Large diluted galaxies for M{sub h} >or similar 2.3 x 10{sup 6} M {sub CircleDot} and effective temperatures T{sub 0} > 0.017 K described by the classical self-gravitating WDM Boltzman gas with a space-dependent perfect gas equation of state, and (2) Compact dwarf galaxies for 1.6 x 10{sup 6} M {sub CircleDot} >or similar M{sub h} >or similar M{sub h,min} ≅ 3.10 x 10{sup 4} (2 keV/m){sup (16)/(5)} M {sub CircleDot}, T{sub 0} < 0.011 K described by the quantum fermionic WDM regime with a steeper equation of state close to the degenerate state. In particular, the T{sub 0} = 0 degenerate or extreme quantum limit yields the most compact and smallest galaxy. In the diluted regime, the halo radius r{sub h}, the squared velocity v{sup 2}(r{sub h}) and the temperature T{sub 0} turn to exhibit square-root of M{sub h} scaling laws. The normalized density profiles ρ(r)/ρ(0) and the normalized velocity profiles v{sup 2}(r)/v{sup 2}(0) are universal functions of r/r{sub h} reflecting the WDM perfect gas behavior in this regime. These theoretical results contrasted to robust and independent sets of galaxy data remarkably reproduce the observations. For

  3. Self-healing diffusion quantum Monte Carlo algorithms: methods for direct reduction of the fermion sign error in electronic structure calculations

    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

  4. Continuous wave power scaling in high power broad area quantum cascade lasers

    Science.gov (United States)

    Suttinger, M.; Leshin, J.; Go, R.; Figueiredo, P.; Shu, H.; Lyakh, A.

    2018-02-01

    Experimental and model results for high power broad area quantum cascade lasers are presented. Continuous wave power scaling from 1.62 W to 2.34 W has been experimentally demonstrated for 3.15 mm-long, high reflection-coated 5.6 μm quantum cascade lasers with 15 stage active region for active region width increased from 10 μm to 20 μm. A semi-empirical model for broad area devices operating in continuous wave mode is presented. The model uses measured pulsed transparency current, injection efficiency, waveguide losses, and differential gain as input parameters. It also takes into account active region self-heating and sub-linearity of pulsed power vs current laser characteristic. The model predicts that an 11% improvement in maximum CW power and increased wall plug efficiency can be achieved from 3.15 mm x 25 μm devices with 21 stages of the same design but half doping in the active region. For a 16-stage design with a reduced stage thickness of 300Å, pulsed roll-over current density of 6 kA/cm2 , and InGaAs waveguide layers; optical power increase of 41% is projected. Finally, the model projects that power level can be increased to 4.5 W from 3.15 mm × 31 μm devices with the baseline configuration with T0 increased from 140 K for the present design to 250 K.

  5. A hybrid classical-quantum approach for ultra-scaled confined nanostructures : modeling and simulation*

    Directory of Open Access Journals (Sweden)

    Pietra Paola

    2012-04-01

    Full Text Available We propose a hybrid classical-quantum model to study the motion of electrons in ultra-scaled confined nanostructures. The transport of charged particles, considered as one dimensional, is described by a quantum effective mass model in the active zone coupled directly to a drift-diffusion problem in the rest of the device. We explain how this hybrid model takes into account the peculiarities due to the strong confinement and we present numerical simulations for a simplified carbon nanotube. Nous proposons un modèle hybride classique-quantique pour décrire le mouvement des électrons dans des nanostructures très fortement confinées. Le transport des particules, consideré unidimensionel, est décrit par un modèle quantique avec masse effective dans la zone active couplé à un problème de dérive-diffusion dans le reste du domaine. Nous expliquons comment ce modèle hybride prend en compte les spécificités de ce très fort confinement et nous présentons des résultats numériques pour un nanotube de carbone simplifié.

  6. Monte Carlo simulation methods in moment-based scale-bridging algorithms for thermal radiative-transfer problems

    International Nuclear Information System (INIS)

    Densmore, J.D.; Park, H.; Wollaber, A.B.; Rauenzahn, R.M.; Knoll, D.A.

    2015-01-01

    We present a moment-based acceleration algorithm applied to Monte Carlo simulation of thermal radiative-transfer problems. Our acceleration algorithm employs a continuum system of moments to accelerate convergence of stiff absorption–emission physics. The combination of energy-conserving tallies and the use of an asymptotic approximation in optically thick regions remedy the difficulties of local energy conservation and mitigation of statistical noise in such regions. We demonstrate the efficiency and accuracy of the developed method. We also compare directly to the standard linearization-based method of Fleck and Cummings [1]. A factor of 40 reduction in total computational time is achieved with the new algorithm for an equivalent (or more accurate) solution as compared with the Fleck–Cummings algorithm

  7. Monte Carlo simulation methods in moment-based scale-bridging algorithms for thermal radiative-transfer problems

    Energy Technology Data Exchange (ETDEWEB)

    Densmore, J.D., E-mail: jeffery.densmore@unnpp.gov [Bettis Atomic Power Laboratory, P.O. Box 79, West Mifflin, PA 15122 (United States); Park, H., E-mail: hkpark@lanl.gov [Fluid Dynamics and Solid Mechanics Group, Los Alamos National Laboratory, P.O. Box 1663, MS B216, Los Alamos, NM 87545 (United States); Wollaber, A.B., E-mail: wollaber@lanl.gov [Computational Physics and Methods Group, Los Alamos National Laboratory, P.O. Box 1663, MS D409, Los Alamos, NM 87545 (United States); Rauenzahn, R.M., E-mail: rick@lanl.gov [Fluid Dynamics and Solid Mechanics Group, Los Alamos National Laboratory, P.O. Box 1663, MS B216, Los Alamos, NM 87545 (United States); Knoll, D.A., E-mail: nol@lanl.gov [Fluid Dynamics and Solid Mechanics Group, Los Alamos National Laboratory, P.O. Box 1663, MS B216, Los Alamos, NM 87545 (United States)

    2015-03-01

    We present a moment-based acceleration algorithm applied to Monte Carlo simulation of thermal radiative-transfer problems. Our acceleration algorithm employs a continuum system of moments to accelerate convergence of stiff absorption–emission physics. The combination of energy-conserving tallies and the use of an asymptotic approximation in optically thick regions remedy the difficulties of local energy conservation and mitigation of statistical noise in such regions. We demonstrate the efficiency and accuracy of the developed method. We also compare directly to the standard linearization-based method of Fleck and Cummings [1]. A factor of 40 reduction in total computational time is achieved with the new algorithm for an equivalent (or more accurate) solution as compared with the Fleck–Cummings algorithm.

  8. A GPU-based large-scale Monte Carlo simulation method for systems with long-range interactions

    Science.gov (United States)

    Liang, Yihao; Xing, Xiangjun; Li, Yaohang

    2017-06-01

    In this work we present an efficient implementation of Canonical Monte Carlo simulation for Coulomb many body systems on graphics processing units (GPU). Our method takes advantage of the GPU Single Instruction, Multiple Data (SIMD) architectures, and adopts the sequential updating scheme of Metropolis algorithm. It makes no approximation in the computation of energy, and reaches a remarkable 440-fold speedup, compared with the serial implementation on CPU. We further use this method to simulate primitive model electrolytes, and measure very precisely all ion-ion pair correlation functions at high concentrations. From these data, we extract the renormalized Debye length, renormalized valences of constituent ions, and renormalized dielectric constants. These results demonstrate unequivocally physics beyond the classical Poisson-Boltzmann theory.

  9. Quasi-Monte Carlo methods for lattice systems. A first look

    Energy Technology Data Exchange (ETDEWEB)

    Jansen, K. [Deutsches Elektronen-Synchrotron (DESY), Zeuthen (Germany). John von Neumann-Inst. fuer Computing NIC; Cyprus Univ., Nicosia (Cyprus). Dept. of Physics; Leovey, H.; Griewank, A. [Humboldt-Universitaet, Berlin (Germany). Inst. fuer Mathematik; Nube, A. [Deutsches Elektronen-Synchrotron (DESY), Zeuthen (Germany). John von Neumann-Inst. fuer Computing NIC; Humboldt-Universitaet, Berlin (Germany). Inst. fuer Physik; Mueller-Preussker, M. [Humboldt-Universitaet, Berlin (Germany). Inst. fuer Physik

    2013-02-15

    We investigate the applicability of Quasi-Monte Carlo methods to Euclidean lattice systems for quantum mechanics in order to improve the asymptotic error behavior of observables for such theories. In most cases the error of an observable calculated by averaging over random observations generated from an ordinary Markov chain Monte Carlo simulation behaves like N{sup -1/2}, where N is the number of observations. By means of Quasi-Monte Carlo methods it is possible to improve this behavior for certain problems up to N{sup -1}. We adapted and applied this approach to simple systems like the quantum harmonic and anharmonic oscillator and verified an improved error scaling.

  10. Plasmon mass scale and quantum fluctuations of classical fields on a real time lattice

    Directory of Open Access Journals (Sweden)

    Kurkela Aleksi

    2018-01-01

    Full Text Available Classical real-time lattice simulations play an important role in understanding non-equilibrium phenomena in gauge theories and are used in particular to model the prethermal evolution of heavy-ion collisions. Above the Debye scale the classical Yang-Mills (CYM theory can be matched smoothly to kinetic theory. First we study the limits of the quasiparticle picture of the CYM fields by determining the plasmon mass of the system using 3 different methods. Then we argue that one needs a numerical calculation of a system of classical gauge fields and small linearized fluctuations, which correspond to quantum fluctuations, in a way that keeps the separation between the two manifest. We demonstrate and test an implementation of an algorithm with the linearized fluctuation showing that the linearization indeed works and that the Gauss’s law is conserved.

  11. Plasmon mass scale and quantum fluctuations of classical fields on a real time lattice

    Science.gov (United States)

    Kurkela, Aleksi; Lappi, Tuomas; Peuron, Jarkko

    2018-03-01

    Classical real-time lattice simulations play an important role in understanding non-equilibrium phenomena in gauge theories and are used in particular to model the prethermal evolution of heavy-ion collisions. Above the Debye scale the classical Yang-Mills (CYM) theory can be matched smoothly to kinetic theory. First we study the limits of the quasiparticle picture of the CYM fields by determining the plasmon mass of the system using 3 different methods. Then we argue that one needs a numerical calculation of a system of classical gauge fields and small linearized fluctuations, which correspond to quantum fluctuations, in a way that keeps the separation between the two manifest. We demonstrate and test an implementation of an algorithm with the linearized fluctuation showing that the linearization indeed works and that the Gauss's law is conserved.

  12. 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.)

  13. Observable effects and parametrized scaling limits of a model in nonrelativistic quantum electrodynamics

    International Nuclear Information System (INIS)

    Hiroshima, Fumio

    2002-01-01

    Scaling limits of the Hamiltonian H of a system of N charged particles coupled to a quantized radiation field are considered. Ultraviolet cutoffs, λ 1 ,...,λ N , are imposed on the radiation field and the Coulomb gauge is taken. It is the so-called Pauli-Fierz model in nonrelativistic quantum electrodynamics. We mainly consider two cases: (i) all the ultraviolet cutoffs are identical, λ 1 =···=λ N , (ii) supports of ultraviolet cutoffs have no intersection, supp λ i intersection supp λ j = null-set , i≠j. The Hamiltonian acts on L 2 (R dN )(multiply-in-circle sign)F, where F is a symmetric Fock space, and has the form H=H el (multiply-in-circle sign)1+B+1(multiply-in-circle sign)H quad . Here H el denotes a particle Hamiltonian, H quad a quadratic field operator, and B an interaction term. The scaling is introduced as H(κ)=H el (multiply-in-circle sign)1+κ l B+κ 2 1(multiply-in-circle sign)H quad , where κ is a scaling parameter and l≤2 a parameter of the scaling. Performing a mass renormalization we consider the scaling limit of H(κ) as κ→∞ in the strong resolvent sense. Then effective Hamiltonians H eff in L 2 (R dN ) infected with reaction of effect of the radiation field is derived. In particular (1) effective Hamiltonians with an effective potential for l=2, and (2) effective Hamiltonians with an observed mass for l=1, are obtained

  14. Monte Carlo simulation of irradiation of MTR fuel plates in the BR2 reactor using a full-scale 3-d model with inclined channels

    International Nuclear Information System (INIS)

    Kuzminov, V. V; Koonen, E.; Ponsard, B.

    2002-01-01

    A three-dimensional full-scale Monte Carlo model of the BR2 reactor has been developed for simulation of irradiation conditions of materials and fuel loaded in various irradiation devices. This new reactor model includes a detailed geometrical description of the inclined reactor channels, the irradiation devices loaded in these channels including the materials to be tested/loaded in these devices, the burn-up of the BR2 fuel elements and the poisoning of the beryllium matrix. Recently a benchmark irradiation of new irradiation device for testing and qualification of MTR fuel plates has been performed. For this purpose the detailed irradiation conditions of fuel plates had to be predetermined. Monte Carlo calculations of neutron fluxes and heat load distributions in irradiated MTR fuel plates were performed taking into account the contents of all loaded experimental devices in the reactor channels. A comparison of the calculated and measured values of neutron fluxes and of heat loads in the BR2 reactor is presented in this paper. The comparison is part of the validation process of the new reactor model. It also serves to establish the capability to conduct a fuel plate irradiation program under requested and well- known irradiation conditions. (author)

  15. A model of the dose rate calculation for a spent fuel storage structure by Monte Carlo method using the modulated code system SCALE 4.4a

    International Nuclear Information System (INIS)

    Pantazi, D.; Mateescu, S.; Stanciu, M.; Mete, M.

    2001-01-01

    The modulated code system SCALE is used to perform a standardized shielding analysis for any facility containing spent fuel: handling devices, transport cask, intermediate and final storage facility. The neutron and gamma sources as well as the dose rates can be obtained using either discrete-ordinates or Monte Carlo methods. The shielding analysis control modules (SAS1, SAS2H and SAS4) provide a general procedure for cross-section preparation, fuel depletion/decay calculation and general onedimensional or multi-dimensional shielding analysis. The module SAS4 used in the analysis presented in this paper, is a three-dimensional Monte Carlo shielding analysis module, which uses an automated biasing procedure specialized for a nuclear fuel transport or storage container. The Spent Fuel Interim Storage Facility in our country is projected to be a parallelepiped concrete monolithic module, consisting of an external reinforced concrete structure with vertical storage cylinders (pits) arranged in a rectangular array. A pit is filled with sealed cylindrical baskets of stainless steel arranged in a stack, and with each basket containing spent fuel bundles in vertical position. The pit is closed with a concrete plug. The cylindrical geometry model is used in the shielding evaluation for a spent fuel storage structure (pit), and only the active parts of the superposed bundles is considered. The dose rates have been calculated in both the axial and radial directions using SAS4.(author)

  16. Finite-size scaling of the entanglement entropy of the quantum Ising chain with homogeneous, periodically modulated and random couplings

    International Nuclear Information System (INIS)

    Iglói, Ferenc; Lin, Yu-Cheng

    2008-01-01

    Using free-fermionic techniques we study the entanglement entropy of a block of contiguous spins in a large finite quantum Ising chain in a transverse field, with couplings of different types: homogeneous, periodically modulated and random. We carry out a systematic study of finite-size effects at the quantum critical point, and evaluate subleading corrections both for open and for periodic boundary conditions. For a block corresponding to a half of a finite chain, the position of the maximum of the entropy as a function of the control parameter (e.g. the transverse field) can define the effective critical point in the finite sample. On the basis of homogeneous chains, we demonstrate that the scaling behavior of the entropy near the quantum phase transition is in agreement with the universality hypothesis, and calculate the shift of the effective critical point, which has different scaling behaviors for open and for periodic boundary conditions

  17. Mean field simulation for Monte Carlo integration

    CERN Document Server

    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

  18. 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

  19. Free energies of binding from large-scale first-principles quantum mechanical calculations: application to ligand hydration energies.

    Science.gov (United States)

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

    2013-08-15

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

  20. Recent advances toward a general purpose linear-scaling quantum force field.

    Science.gov (United States)

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

    2014-09-16

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

  1. Micrometer-scale magnetic imaging of geological samples using a quantum diamond microscope

    Science.gov (United States)

    Glenn, D. R.; Fu, R. R.; Kehayias, P.; Le Sage, D.; Lima, E. A.; Weiss, B. P.; Walsworth, R. L.

    2017-08-01

    Remanent magnetization in geological samples may record the past intensity and direction of planetary magnetic fields. Traditionally, this magnetization is analyzed through measurements of the net magnetic moment of bulk millimeter to centimeter sized samples. However, geological samples are often mineralogically and texturally heterogeneous at submillimeter scales, with only a fraction of the ferromagnetic grains carrying the remanent magnetization of interest. Therefore, characterizing this magnetization in such cases requires a technique capable of imaging magnetic fields at fine spatial scales and with high sensitivity. To address this challenge, we developed a new instrument, based on nitrogen-vacancy centers in diamond, which enables direct imaging of magnetic fields due to both remanent and induced magnetization, as well as optical imaging, of room-temperature geological samples with spatial resolution approaching the optical diffraction limit. We describe the operating principles of this device, which we call the quantum diamond microscope (QDM), and report its optimized image-area-normalized magnetic field sensitivity (20 µTṡµm/Hz1/2), spatial resolution (5 µm), and field of view (4 mm), as well as trade-offs between these parameters. We also perform an absolute magnetic field calibration for the device in different modes of operation, including three-axis (vector) and single-axis (projective) magnetic field imaging. Finally, we use the QDM to obtain magnetic images of several terrestrial and meteoritic rock samples, demonstrating its ability to resolve spatially distinct populations of ferromagnetic carriers.

  2. Explaining recurring maser flares in the ISM through large-scale entangled quantum mechanical states.

    Science.gov (United States)

    Rajabi, Fereshteh; Houde, Martin

    2017-03-01

    We apply Dicke's theory of superradiance (introduced in 1954) to the 6.7-GHz methanol and 22-GHz water spectral lines, often detected in molecular clouds as signposts for the early stages of the star formation process. We suggest that superradiance, characterized by burst-like features taking place over a wide range of time scales, may provide a natural explanation for the recent observations of periodic and seemingly alternating methanol and water maser flares in G107.298+5.639. Although these observations would be very difficult to explain within the context of maser theory, we show that these flares may result from simultaneously initiated 6.7-GHz methanol and 22-GHz water superradiant bursts operating on different time scales, thus providing a natural mechanism for their observed durations and time ordering. The evidence of superradiance in this source further suggests the existence of entangled quantum mechanical states, involving a very large number of molecules, over distances of up to a few kilometers in the interstellar medium.

  3. From polymers to quantum gravity: Triple-scaling in rectangular random matrix models

    International Nuclear Information System (INIS)

    Myers, R.C.; Periwal, V.

    1993-01-01

    Rectangular NxM matrix models can be solved in several qualitatively distinct large-N limits, since two independent parameters govern the size of the matrix. Regarded as models of random surfaces, these matrix models interpolate between branched polymer behaviour and two-dimensional quantum gravity. We solve such models in a 'triple-scaling' regime in this paper, with N and M becoming large independently. A correspondence between phase transitions and singularities of mappings from R 2 to R 2 is indicated. At different critical points, the scaling behaviour is determined by (i) two decoupled ordinary differential equations; (ii) an ordinary differential equation and a finite-difference equation; or (iii) two coupled partial differential equations. The Painleve II equation arises (in conjunction with a difference equation) at a point associated with branched polymers. For critical points described by partial differential equations, there are dual weak-coupling/strong-coupling expansions. It is conjectured that the new physics is related to microscopic topology fluctuations. (orig.)

  4. Multi-scale ordering of self-assembled InAs/GaAs(001 quantum dots

    Directory of Open Access Journals (Sweden)

    Kiravittaya S

    2006-01-01

    Full Text Available AbstractOrdering phenomena related to the self-assembly of InAs quantum dots (QD grown on GaAs(001 substrates are experimentally investigated on different length scales. On the shortest length-scale studied here, we examine the QD morphology and observe two types of QD shapes, i.e., pyramids and domes. Pyramids are elongated along the 12345678910 directions and are bounded by {137} facets, while domes have a multi-facetted shape. By changing the growth rates, we are able to control the size and size homogeneity of freestanding QDs. QDs grown by using low growth rate are characterized by larger sizes and a narrower size distribution. The homogeneity of buried QDs is measured by photoluminescence spectroscopy and can be improved by low temperature overgrowth. The overgrowth induces the formation of nanostructures on the surface. The fabrication of self-assembled nanoholes, which are used as a template to induce short-range positioning of QDs, is also investigated. The growth of closely spaced QDs (QD molecules containing 2–6 QDs per QD molecule is discussed. Finally, the long-range positioning of self-assembled QDs, which can be achieved by the growth on patterned substrates, is demonstrated. Lateral QD replication observed during growth of three-dimensional QD crystals is reported.

  5. PREFACE: DICE 2012 : Spacetime Matter Quantum Mechanics - from the Planck scale to emergent phenomena

    Science.gov (United States)

    Diósi, Lajos; Elze, Hans-Thomas; Fronzoni, Leone; Halliwell, Jonathan; Prati, Enrico; Vitiello, Giuseppe; Yearsley, James

    2013-06-01

    Presented in this volume are the Invited Lectures and the Contributed Papers of the Sixth International Workshop on Decoherence, Information, Complexity and Entropy - DICE 2012, held at Castello Pasquini, Castiglioncello (Tuscany), 17-21 September 2012. These proceedings may document to the interested public and to the wider scientific community the stimulating exchange of ideas at the meeting. The number of participants has been steadily growing over the years, reflecting an increasing attraction, if not need, of such conference. Our very intention has always been to bring together leading researchers, advanced students, and renowned scholars from various areas, in order to stimulate new ideas and their exchange across the borders of specialization. In this way, the series of meetings successfully continued from the beginning with DICE 20021, followed by DICE 20042, DICE 20063, DICE 20084, and DICE 20105, Most recently, DICE 2012 brought together more than 120 participants representing more than 30 countries worldwide. It has been a great honour and inspiration to have Professor Yakir Aharonov (Tel Aviv) with us, who presented the opening Keynote Lecture 'The two-vector quantum formalism'. With the overarching theme 'Spacetime - Matter - Quantum Mechanics - from the Planck scale to emergent phenomena', the conference took place in the very pleasant and inspiring atmosphere of Castello Pasquini - in beautiful surroundings, overlooking a piece of Tuscany's coast. The 5-day program covered these major topics: Quantum Mechanics, Foundations and Quantum-Classical Border Quantum-Classical Hybrids and Many-Body Systems Spectral Geometry, Path Integrals and Experiments Quantum -/- Gravity -/- Spacetime Quantum Mechanics on all Scales? A Roundtable Discussion under the theme 'Nuovi orizzonti nella ricerca scientifica. Ci troviamo di fronte ad una rivoluzione scientifica?' formed an integral part of the program. With participation of E Del Giudice (INFN & Università di

  6. Infrared Harvesting Colloidal Quantum Dot Solar Cell Based on Multi-scale Disordered Electrodes

    KAUST Repository

    Tian, Yi

    2015-06-23

    Colloidal quantum dot photovoltaics (CQDPV) offer a big potential to be a renewable energy source due to low cost and tunable band-gap. Currently, the certified power conversion efficiency of CQDPV has reached 9.2%. Compared to the 31% theoretical efficiency limit of single junction solar cells, device performances have still have a large potential to be improved. For photovoltaic devices, a classical way to enhance absorption is to increase the thickness of the active layers. Although this approach can improve absorption, it reduces the charge carriers extraction efficiency. Photo-generated carriers, in fact, are prone to recombine within the defects inside CQD active layers. In an effort to solve this problem, we proposed to increase light absorption from a given thickness of colloidal quantum dot layers with the assistance of disorder. Our approach is to develop new types of electrodes with multi-scale disordered features, which localize energy into the active layer through plasmonic effects. We fabricated nanostructured gold substrates by electrochemical methods, which allow to control surface disorder as a function of deposition conditions. We demonstrated that the light absorption from 600 nm to 800 nm is impressively enhanced, when the disorder of the nanostructured surface increases. Compared to the planar case, the most disorder case increased 65% light absorption at the wavelength of λ = 700nm in the 100 nm PbS film. The average absorption enhancement across visible and infrared region in 100 nm PbS film is 49.94%. By developing a photovoltaic module, we measured a dramatic 34% improvement in the short-circuit current density of the device. The power conversion efficiency of the tested device in top-illumination configuration showed 25% enhancement.

  7. Exact form factors for the scaling ZN-Ising and the affine AN-1-Toda quantum field theories

    International Nuclear Information System (INIS)

    Babujian, H.; Karowski, M.

    2003-01-01

    Previous results on form factors for the scaling Ising and the sinh-Gordon models are extended to general Z N -Ising and affine A N-1 -Toda quantum field theories. In particular result for order, disorder parameters and para-Fermi fields σ Q (x), μ Q-tilde (x) and ψ Q (x) are presented for the Z N -model. For the A N-1 -Toda model form factors for exponentials of the Toda fields are proposed. The quantum field equation of motion is proved and the mass and wave function renormalization are calculated exactly

  8. The quantum structure of matter grand challenge project: Large-scale 3-D solutions in relativistic quantum dynamics

    International Nuclear Information System (INIS)

    Wells, J.C.; Oberacker, V.E.; Umar, A.S.

    1993-01-01

    We describe the numerical methods used to solve the time-dependent Dirac equation on a three-dimensional Cartesian lattice. Efficient algorithms are required for computationally intensive studies of nonperturbative relativistic quantum dynamics. Discretization is achieved through the lattice basis-spline collocation method, in which quantum-state vectors and coordinate-space operators are expressed in terms of basis-spline functions on a spatial lattice. All numerical procedures reduce to a series of matrix-vector operations which we perform on the Intel iPSC/860 hypercube, making full use of parallelism. We discuss our solutions to the problems of limited node memory and node-to-node communication overhead inherent in using distributed-memory, multiple-instruction, multiple-data stream parallel computers

  9. Finite-Size Scaling in a Two-Temperature Lattice Gas: a Monte Carlo Study of Critical Properties

    DEFF Research Database (Denmark)

    Larsen, Heine; Præstgaard, Eigil; Zia, R.K.P.

    1994-01-01

    We present computer studies of the critical properties of an Ising lattice gas driven to a non-equilibrium steady state by coupling to two temperature baths. Anisotropic scaling, a dominant feature near criticality, is used as a tool to extract the values of the critical temperature and some expo...

  10. Diffusion Monte Carlo approach versus adiabatic computation for local Hamiltonians

    Science.gov (United States)

    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.

  11. Multi-scale multi-physics computational chemistry simulation based on ultra-accelerated quantum chemical molecular dynamics method for structural materials in boiling water reactor

    International Nuclear Information System (INIS)

    Miyamoto, Akira; Sato, Etsuko; Sato, Ryo; Inaba, Kenji; Hatakeyama, Nozomu

    2014-01-01

    In collaboration with experimental experts we have reported in the present conference (Hatakeyama, N. et al., “Experiment-integrated multi-scale, multi-physics computational chemistry simulation applied to corrosion behaviour of BWR structural materials”) the results of multi-scale multi-physics computational chemistry simulations applied to the corrosion behaviour of BWR structural materials. In macro-scale, a macroscopic simulator of anode polarization curve was developed to solve the spatially one-dimensional electrochemical equations on the material surface in continuum level in order to understand the corrosion behaviour of typical BWR structural material, SUS304. The experimental anode polarization behaviours of each pure metal were reproduced by fitting all the rates of electrochemical reactions and then the anode polarization curve of SUS304 was calculated by using the same parameters and found to reproduce the experimental behaviour successfully. In meso-scale, a kinetic Monte Carlo (KMC) simulator was applied to an actual-time simulation of the morphological corrosion behaviour under the influence of an applied voltage. In micro-scale, an ultra-accelerated quantum chemical molecular dynamics (UA-QCMD) code was applied to various metallic oxide surfaces of Fe 2 O 3 , Fe 3 O 4 , Cr 2 O 3 modelled as same as water molecules and dissolved metallic ions on the surfaces, then the dissolution and segregation behaviours were successfully simulated dynamically by using UA-QCMD. In this paper we describe details of the multi-scale, multi-physics computational chemistry method especially the UA-QCMD method. This method is approximately 10,000,000 times faster than conventional first-principles molecular dynamics methods based on density-functional theory (DFT), and the accuracy was also validated for various metals and metal oxides compared with DFT results. To assure multi-scale multi-physics computational chemistry simulation based on the UA-QCMD method for

  12. Bennett clocking of quantum-dot cellular automata and the limits to binary logic scaling

    International Nuclear Information System (INIS)

    Lent, Craig S; Liu Mo; Lu Yuhui

    2006-01-01

    We examine power dissipation in different clocking schemes for molecular quantum-dot cellular automata (QCA) circuits. 'Landauer clocking' involves the adiabatic transition of a molecular cell from the null state to an active state carrying data. Cell layout creates devices which allow data in cells to interact and thereby perform useful computation. We perform direct solutions of the equation of motion for the system in contact with the thermal environment and see that Landauer's Principle applies: one must dissipate an energy of at least k B T per bit only when the information is erased. The ideas of Bennett can be applied to keep copies of the bit information by echoing inputs to outputs, thus embedding any logically irreversible circuit in a logically reversible circuit, at the cost of added circuit complexity. A promising alternative which we term 'Bennett clocking' requires only altering the timing of the clocking signals so that bit information is simply held in place by the clock until a computational block is complete, then erased in the reverse order of computation. This approach results in ultralow power dissipation without additional circuit complexity. These results offer a concrete example in which to consider recent claims regarding the fundamental limits of binary logic scaling

  13. Fractional statistics and quantum scaling properties of the integrable Penson-Kolb-Hubbard chain

    Science.gov (United States)

    Vitoriano, Carlindo; Coutinho-Filho, M. D.

    2010-09-01

    We investigate the ground-state and low-temperature properties of the integrable version of the Penson-Kolb-Hubbard chain. The model obeys fractional statistical properties, which give rise to fractional elementary excitations and manifest differently in the four regions of the phase diagram U/t versus n , where U is the Coulomb coupling, t is the correlated hopping amplitude, and n is the particle density. In fact, we can find local pair formation, fractionalization of the average occupation number per orbital k , or U - and n -dependent average electric charge per orbital k . We also study the scaling behavior near the U -driven quantum phase transitions and characterize their universality classes. Finally, it is shown that in the regime of parameters where local pair formation is energetically more favorable, the ground state exhibits power-law superconductivity; we also stress that above half filling the pair-hopping term stabilizes local Cooper pairs in the repulsive- U regime for U

  14. Power scaling and experimentally fitted model for broad area quantum cascade lasers in continuous wave operation

    Science.gov (United States)

    Suttinger, Matthew; Go, Rowel; Figueiredo, Pedro; Todi, Ankesh; Shu, Hong; Leshin, Jason; Lyakh, Arkadiy

    2018-01-01

    Experimental and model results for 15-stage broad area quantum cascade lasers (QCLs) are presented. Continuous wave (CW) power scaling from 1.62 to 2.34 W has been experimentally demonstrated for 3.15-mm long, high reflection-coated QCLs for an active region width increased from 10 to 20 μm. A semiempirical model for broad area devices operating in CW mode is presented. The model uses measured pulsed transparency current, injection efficiency, waveguide losses, and differential gain as input parameters. It also takes into account active region self-heating and sublinearity of pulsed power versus current laser characteristic. The model predicts that an 11% improvement in maximum CW power and increased wall-plug efficiency can be achieved from 3.15 mm×25 μm devices with 21 stages of the same design, but half doping in the active region. For a 16-stage design with a reduced stage thickness of 300 Å, pulsed rollover current density of 6 kA/cm2, and InGaAs waveguide layers, an optical power increase of 41% is projected. Finally, the model projects that power level can be increased to ˜4.5 W from 3.15 mm×31 μm devices with the baseline configuration with T0 increased from 140 K for the present design to 250 K.

  15. Energy-scales convergence for optimal and robust quantum transport in photosynthetic complexes

    Energy Technology Data Exchange (ETDEWEB)

    Mohseni, M. [Google Research, Venice, California 90291 (United States); Research Laboratory of Electronics, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139 (United States); Shabani, A. [Department of Chemistry, Princeton University, Princeton, New Jersey 08544 (United States); Department of Chemistry, University of California at Berkeley, Berkeley, California 94720 (United States); Lloyd, S. [Department of Mechanical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139 (United States); Rabitz, H. [Department of Chemistry, Princeton University, Princeton, New Jersey 08544 (United States)

    2014-01-21

    Underlying physical principles for the high efficiency of excitation energy transfer in light-harvesting complexes are not fully understood. Notably, the degree of robustness of these systems for transporting energy is not known considering their realistic interactions with vibrational and radiative environments within the surrounding solvent and scaffold proteins. In this work, we employ an efficient technique to estimate energy transfer efficiency of such complex excitonic systems. We observe that the dynamics of the Fenna-Matthews-Olson (FMO) complex leads to optimal and robust energy transport due to a convergence of energy scales among all important internal and external parameters. In particular, we show that the FMO energy transfer efficiency is optimum and stable with respect to important parameters of environmental interactions including reorganization energy λ, bath frequency cutoff γ, temperature T, and bath spatial correlations. We identify the ratio of k{sub B}λT/ℏγ⁢g as a single key parameter governing quantum transport efficiency, where g is the average excitonic energy gap.

  16. Energy-scales convergence for optimal and robust quantum transport in photosynthetic complexes

    International Nuclear Information System (INIS)

    Mohseni, M.; Shabani, A.; Lloyd, S.; Rabitz, H.

    2014-01-01

    Underlying physical principles for the high efficiency of excitation energy transfer in light-harvesting complexes are not fully understood. Notably, the degree of robustness of these systems for transporting energy is not known considering their realistic interactions with vibrational and radiative environments within the surrounding solvent and scaffold proteins. In this work, we employ an efficient technique to estimate energy transfer efficiency of such complex excitonic systems. We observe that the dynamics of the Fenna-Matthews-Olson (FMO) complex leads to optimal and robust energy transport due to a convergence of energy scales among all important internal and external parameters. In particular, we show that the FMO energy transfer efficiency is optimum and stable with respect to important parameters of environmental interactions including reorganization energy λ, bath frequency cutoff γ, temperature T, and bath spatial correlations. We identify the ratio of k B λT/ℏγ⁢g as a single key parameter governing quantum transport efficiency, where g is the average excitonic energy gap

  17. Soft Coulomb gap and asymmetric scaling towards metal-insulator quantum criticality in multilayer MoS2.

    Science.gov (United States)

    Moon, Byoung Hee; Bae, Jung Jun; Joo, Min-Kyu; Choi, Homin; Han, Gang Hee; Lim, Hanjo; Lee, Young Hee

    2018-05-24

    Quantum localization-delocalization of carriers are well described by either carrier-carrier interaction or disorder. When both effects come into play, however, a comprehensive understanding is not well established mainly due to complexity and sparse experimental data. Recently developed two-dimensional layered materials are ideal in describing such mesoscopic critical phenomena as they have both strong interactions and disorder. The transport in the insulating phase is well described by the soft Coulomb gap picture, which demonstrates the contribution of both interactions and disorder. Using this picture, we demonstrate the critical power law behavior of the localization length, supporting quantum criticality. We observe asymmetric critical exponents around the metal-insulator transition through temperature scaling analysis, which originates from poor screening in insulating regime and conversely strong screening in metallic regime due to free carriers. The effect of asymmetric scaling behavior is weakened in monolayer MoS 2 due to a dominating disorder.

  18. Magnetocaloric effect in quantum spin-s chains

    Directory of Open Access Journals (Sweden)

    A. Honecker

    2009-01-01

    Full Text Available We compute the entropy of antiferromagnetic quantum spin-s chains in an external magnetic field using exact diagonalization and Quantum Monte Carlo simulations. The magnetocaloric effect, i. e., temperature variations during adiabatic field changes, can be derived from the isentropes. First, we focus on the example of the spin-s=1 chain and show that one can cool by closing the Haldane gap with a magnetic field. We then move to quantum spin-s chains and demonstrate linear scaling with s close to the saturation field. In passing, we propose a new method to compute many low-lying excited states using the Lanczos recursion.

  19. Spin Density Distribution in Open-Shell Transition Metal Systems: A Comparative Post-Hartree-Fock, Density Functional Theory, and Quantum Monte Carlo Study of the CuCl2 Molecule.

    Science.gov (United States)

    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.

  20. Fermion-induced quantum critical points.

    Science.gov (United States)

    Li, Zi-Xiang; Jiang, Yi-Fan; Jian, Shao-Kai; Yao, Hong

    2017-08-22

    A unified theory of quantum critical points beyond the conventional Landau-Ginzburg-Wilson paradigm remains unknown. According to Landau cubic criterion, phase transitions should be first-order when cubic terms of order parameters are allowed by symmetry in the Landau-Ginzburg free energy. Here, from renormalization group analysis, we show that second-order quantum phase transitions can occur at such putatively first-order transitions in interacting two-dimensional Dirac semimetals. As such type of Landau-forbidden quantum critical points are induced by gapless fermions, we call them fermion-induced quantum critical points. We further introduce a microscopic model of SU(N) fermions on the honeycomb lattice featuring a transition between Dirac semimetals and Kekule valence bond solids. Remarkably, our large-scale sign-problem-free Majorana quantum Monte Carlo simulations show convincing evidences of a fermion-induced quantum critical points for N = 2, 3, 4, 5 and 6, consistent with the renormalization group analysis. We finally discuss possible experimental realizations of the fermion-induced quantum critical points in graphene and graphene-like materials.Quantum phase transitions are governed by Landau-Ginzburg theory and the exceptions are rare. Here, Li et al. propose a type of Landau-forbidden quantum critical points induced by gapless fermions in two-dimensional Dirac semimetals.

  1. Atomic-scale investigation of nuclear quantum effects of surface water: Experiments and theory

    Science.gov (United States)

    Guo, Jing; Li, Xin-Zheng; Peng, Jinbo; Wang, En-Ge; Jiang, Ying

    2017-12-01

    Quantum behaviors of protons in terms of tunneling and zero-point motion have significant effects on the macroscopic properties, structure, and dynamics of water even at room temperature or higher. In spite of tremendous theoretical and experimental efforts, accurate and quantitative description of the nuclear quantum effects (NQEs) is still challenging. The main difficulty lies in that the NQEs are extremely susceptible to the structural inhomogeneity and local environments, especially when interfacial systems are concerned. In this review article, we will highlight the recent advances of scanning tunneling microscopy and spectroscopy (STM/S), which allows the access to the quantum degree of freedom of protons both in real and energy space. In addition, we will also introduce recent development of ab initio path-integral molecular dynamics (PIMD) simulations at surfaces/interfaces, in which both the electrons and nuclei are treated as quantum particles in contrast to traditional ab initio molecular dynamics (MD). Then we will discuss how the combination of STM/S and PIMD are used to directly visualize the concerted quantum tunneling of protons within the water clusters and quantify the impact of zero-point motion on the strength of a single hydrogen bond (H bond) at a water/solid interface. Those results may open up the new possibility of exploring the exotic quantum states of light nuclei at surfaces, as well as the quantum coupling between the electrons and nuclei.

  2. keV-Scale sterile neutrino sensitivity estimation with time-of-flight spectroscopy in KATRIN using self-consistent approximate Monte Carlo

    Science.gov (United States)

    Steinbrink, Nicholas M. N.; Behrens, Jan D.; Mertens, Susanne; Ranitzsch, Philipp C.-O.; Weinheimer, Christian

    2018-03-01

    We investigate the sensitivity of the Karlsruhe Tritium Neutrino Experiment (KATRIN) to keV-scale sterile neutrinos, which are promising dark matter candidates. Since the active-sterile mixing would lead to a second component in the tritium β-spectrum with a weak relative intensity of order sin ^2θ ≲ 10^{-6}, additional experimental strategies are required to extract this small signature and to eliminate systematics. A possible strategy is to run the experiment in an alternative time-of-flight (TOF) mode, yielding differential TOF spectra in contrast to the integrating standard mode. In order to estimate the sensitivity from a reduced sample size, a new analysis method, called self-consistent approximate Monte Carlo (SCAMC), has been developed. The simulations show that an ideal TOF mode would be able to achieve a statistical sensitivity of sin ^2θ ˜ 5 × 10^{-9} at one σ , improving the standard mode by approximately a factor two. This relative benefit grows significantly if additional exemplary systematics are considered. A possible implementation of the TOF mode with existing hardware, called gated filtering, is investigated, which, however, comes at the price of a reduced average signal rate.

  3. Accurate Determination of the Quasiparticle and Scaling Properties Surrounding the Quantum Critical Point of Disordered Three-Dimensional Dirac Semimetals.

    Science.gov (United States)

    Fu, Bo; Zhu, Wei; Shi, Qinwei; Li, Qunxiang; Yang, Jinlong; Zhang, Zhenyu

    2017-04-07

    Exploiting the enabling power of the Lanczos method in momentum space, we determine accurately the quasiparticle and scaling properties of disordered three-dimensional Dirac semimetals surrounding the quantum critical point separating the semimetal and diffusive metal regimes. We unveil that the imaginary part of the quasiparticle self-energy obeys a common power law before, at, and after the quantum phase transition, but the power law is nonuniversal, whose exponent is dependent on the disorder strength. More intriguingly, whereas a common power law is also found for the real part of the self-energy before and after the phase transition, a distinctly different behavior is identified at the critical point, characterized by the existence of a nonanalytic logarithmic singularity. This nonanalytical correction serves as the very basis for the unusual power-law behaviors of the quasiparticles and many other physical properties surrounding the quantum critical point. Our approach also allows the ready and reliable determination of the scaling properties of the correlation length and dynamical exponents. We further show that the central findings are valid for both uncorrelated and correlated disorder distributions and should be directly comparable with future experimental observations.

  4. Practical recipes for the model order reduction, dynamical simulation and compressive sampling of large-scale open quantum systems

    Energy Technology Data Exchange (ETDEWEB)

    Sidles, John A; Jacky, Jonathan P [Department of Orthopaedics and Sports Medicine, Box 356500, School of Medicine, University of Washington, Seattle, WA, 98195 (United States); Garbini, Joseph L; Malcomb, Joseph R; Williamson, Austin M [Department of Mechanical Engineering, University of Washington, Seattle, WA 98195 (United States); Harrell, Lee E [Department of Physics, US Military Academy, West Point, NY 10996 (United States); Hero, Alfred O [Department of Electrical Engineering, University of Michigan, MI 49931 (United States); Norman, Anthony G [Department of Bioengineering, University of Washington, Seattle, WA 98195 (United States)], E-mail: sidles@u.washington.edu

    2009-06-15

    Practical recipes are presented for simulating high-temperature and nonequilibrium quantum spin systems that are continuously measured and controlled. The notion of a spin system is broadly conceived, in order to encompass macroscopic test masses as the limiting case of large-j spins. The simulation technique has three stages: first the deliberate introduction of noise into the simulation, then the conversion of that noise into an equivalent continuous measurement and control process, and finally, projection of the trajectory onto state-space manifolds having reduced dimensionality and possessing a Kaehler potential of multilinear algebraic form. These state-spaces can be regarded as ruled algebraic varieties upon which a projective quantum model order reduction (MOR) is performed. The Riemannian sectional curvature of ruled Kaehlerian varieties is analyzed, and proved to be non-positive upon all sections that contain a rule. These manifolds are shown to contain Slater determinants as a special case and their identity with Grassmannian varieties is demonstrated. The resulting simulation formalism is used to construct a positive P-representation for the thermal density matrix. Single-spin detection by magnetic resonance force microscopy (MRFM) is simulated, and the data statistics are shown to be those of a random telegraph signal with additive white noise. Larger-scale spin-dust models are simulated, having no spatial symmetry and no spatial ordering; the high-fidelity projection of numerically computed quantum trajectories onto low dimensionality Kaehler state-space manifolds is demonstrated. The reconstruction of quantum trajectories from sparse random projections is demonstrated, the onset of Donoho-Stodden breakdown at the Candes-Tao sparsity limit is observed, a deterministic construction for sampling matrices is given and methods for quantum state optimization by Dantzig selection are given.

  5. Practical recipes for the model order reduction, dynamical simulation and compressive sampling of large-scale open quantum systems

    International Nuclear Information System (INIS)

    Sidles, John A; Jacky, Jonathan P; Garbini, Joseph L; Malcomb, Joseph R; Williamson, Austin M; Harrell, Lee E; Hero, Alfred O; Norman, Anthony G

    2009-01-01

    Practical recipes are presented for simulating high-temperature and nonequilibrium quantum spin systems that are continuously measured and controlled. The notion of a spin system is broadly conceived, in order to encompass macroscopic test masses as the limiting case of large-j spins. The simulation technique has three stages: first the deliberate introduction of noise into the simulation, then the conversion of that noise into an equivalent continuous measurement and control process, and finally, projection of the trajectory onto state-space manifolds having reduced dimensionality and possessing a Kaehler potential of multilinear algebraic form. These state-spaces can be regarded as ruled algebraic varieties upon which a projective quantum model order reduction (MOR) is performed. The Riemannian sectional curvature of ruled Kaehlerian varieties is analyzed, and proved to be non-positive upon all sections that contain a rule. These manifolds are shown to contain Slater determinants as a special case and their identity with Grassmannian varieties is demonstrated. The resulting simulation formalism is used to construct a positive P-representation for the thermal density matrix. Single-spin detection by magnetic resonance force microscopy (MRFM) is simulated, and the data statistics are shown to be those of a random telegraph signal with additive white noise. Larger-scale spin-dust models are simulated, having no spatial symmetry and no spatial ordering; the high-fidelity projection of numerically computed quantum trajectories onto low dimensionality Kaehler state-space manifolds is demonstrated. The reconstruction of quantum trajectories from sparse random projections is demonstrated, the onset of Donoho-Stodden breakdown at the Candes-Tao sparsity limit is observed, a deterministic construction for sampling matrices is given and methods for quantum state optimization by Dantzig selection are given.

  6. Practical recipes for the model order reduction, dynamical simulation and compressive sampling of large-scale open quantum systems

    Science.gov (United States)

    Sidles, John A.; Garbini, Joseph L.; Harrell, Lee E.; Hero, Alfred O.; Jacky, Jonathan P.; Malcomb, Joseph R.; Norman, Anthony G.; Williamson, Austin M.

    2009-06-01

    Practical recipes are presented for simulating high-temperature and nonequilibrium quantum spin systems that are continuously measured and controlled. The notion of a spin system is broadly conceived, in order to encompass macroscopic test masses as the limiting case of large-j spins. The simulation technique has three stages: first the deliberate introduction of noise into the simulation, then the conversion of that noise into an equivalent continuous measurement and control process, and finally, projection of the trajectory onto state-space manifolds having reduced dimensionality and possessing a Kähler potential of multilinear algebraic form. These state-spaces can be regarded as ruled algebraic varieties upon which a projective quantum model order reduction (MOR) is performed. The Riemannian sectional curvature of ruled Kählerian varieties is analyzed, and proved to be non-positive upon all sections that contain a rule. These manifolds are shown to contain Slater determinants as a special case and their identity with Grassmannian varieties is demonstrated. The resulting simulation formalism is used to construct a positive P-representation for the thermal density matrix. Single-spin detection by magnetic resonance force microscopy (MRFM) is simulated, and the data statistics are shown to be those of a random telegraph signal with additive white noise. Larger-scale spin-dust models are simulated, having no spatial symmetry and no spatial ordering; the high-fidelity projection of numerically computed quantum trajectories onto low dimensionality Kähler state-space manifolds is demonstrated. The reconstruction of quantum trajectories from sparse random projections is demonstrated, the onset of Donoho-Stodden breakdown at the Candès-Tao sparsity limit is observed, a deterministic construction for sampling matrices is given and methods for quantum state optimization by Dantzig selection are given.

  7. Quantum, classical, and hybrid QM/MM calculations in solution: General implementation of the ddCOSMO linear scaling strategy

    International Nuclear Information System (INIS)

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

    2014-01-01

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

  8. Quantum, classical, and hybrid QM/MM calculations in solution: General implementation of the ddCOSMO linear scaling strategy

    Energy Technology Data Exchange (ETDEWEB)

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

    2014-11-14

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

  9. A first look at quasi-Monte Carlo for lattice field theory problems

    International Nuclear Information System (INIS)

    Jansen, K; Nube, A; Leovey, H; Griewank, A; Mueller-Preussker, M

    2013-01-01

    In this project we initiate an investigation of the applicability of Quasi-Monte Carlo methods to lattice field theories in order to improve the asymptotic error behavior of observables for such theories. In most cases the error of an observable calculated by averaging over random observations generated from an ordinary Monte Carlo simulation behaves like N −1/2 , where N is the number of observations. By means of Quasi-Monte Carlo methods it is possible to improve this behavior for certain problems to up to N −1 . We adapted and applied this approach to simple systems like the quantum harmonic and anharmonic oscillator and verified an improved error scaling

  10. A first look at Quasi-Monte Carlo for lattice field theory problems

    Energy Technology Data Exchange (ETDEWEB)

    Jansen, K. [Deutsches Elektronen-Synchrotron (DESY), Zeuthen (Germany). John von Neumann-Inst. fuer Computing NIC; Leovey, H.; Griewank, A. [Humboldt-Universitaet, Berlin (Germany). Inst. fuer Mathematik; Nube, A. [Deutsches Elektronen-Synchrotron (DESY), Zeuthen (Germany). John von Neumann-Inst. fuer Computing NIC; Humboldt-Universitaet, Berlin (Germany). Inst. fuer Physik; Mueller-Preussker, M. [Humboldt-Universitaet, Berlin (Germany). Inst. fuer Physik

    2012-11-15

    In this project we initiate an investigation of the applicability of Quasi-Monte Carlo methods to lattice field theories in order to improve the asymptotic error behavior of observables for such theories. In most cases the error of an observable calculated by averaging over random observations generated from an ordinary Monte Carlo simulation behaves like N{sup -1/2}, where N is the number of observations. By means of Quasi-Monte Carlo methods it is possible to improve this behavior for certain problems to up to N{sup -1}. We adapted and applied this approach to simple systems like the quantum harmonic and anharmonic oscillator and verified an improved error scaling.

  11. Infrared Harvesting Colloidal Quantum Dot Solar Cell Based on Multi-scale Disordered Electrodes

    KAUST Repository

    Tian, Yi

    2015-01-01

    Colloidal quantum dot photovoltaics (CQDPV) offer a big potential to be a renewable energy source due to low cost and tunable band-gap. Currently, the certified power conversion efficiency of CQDPV has reached 9.2%. Compared to the 31% theoretical

  12. LETTER TO THE EDITOR: Quantum manifestations of closed orbits in the photoexcitation scaled spectrum of the hydrogen atom in crossed fields

    Science.gov (United States)

    Rao, Jianguo; Delande, D.; Taylor, K. T.

    2001-06-01

    The scaled photoexcitation spectrum of the hydrogen atom in crossed electric and magnetic fields has been obtained by means of accurate quantum mechanical calculation using a new algorithm. Closed orbits in the corresponding classical system have also been obtained, using a new, efficient and practical searching procedure. Two new classes of closed orbit have been identified. Fourier transforming each photoexcitation quantum spectrum to yield a plot against scaled action has allowed direct comparison between peaks in such plots and the scaled action values of closed orbits. Excellent agreement has been found with all peaks assigned.

  13. Numerical calculations in quantum field theories

    International Nuclear Information System (INIS)

    Rebbi, C.

    1984-01-01

    Four lecture notes are included: (1) motivation for numerical calculations in Quantum Field Theory; (2) numerical simulation methods; (3) Monte Carlo studies of Quantum Chromo Dynamics; and (4) systems with fermions. 23 references

  14. Phonon-based scalable platform for chip-scale quantum computing

    Directory of Open Access Journals (Sweden)

    Charles M. Reinke

    2016-12-01

    Full Text Available We present a scalable phonon-based quantum computer on a phononic crystal platform. Practical schemes involve selective placement of a single acceptor atom in the peak of the strain field in a high-Q phononic crystal cavity that enables coupling of the phonon modes to the energy levels of the atom. We show theoretical optimization of the cavity design and coupling waveguide, along with estimated performance figures of the coupled system. A qubit can be created by entangling a phonon at the resonance frequency of the cavity with the atom states. Qubits based on this half-sound, half-matter quasi-particle, called a phoniton, may outcompete other quantum architectures in terms of combined emission rate, coherence lifetime, and fabrication demands.

  15. Manipulating surface diffusion and elastic interactions to obtain quantum dot multilayer arrangements over different length scales

    Energy Technology Data Exchange (ETDEWEB)

    Placidi, E., E-mail: ernesto.placidi@ism.cnr.it; Arciprete, F. [Istituto di Struttura della Materia, CNR, Via del Fosso del Cavaliere 100, 00133 Rome (Italy); Università di Roma “Tor Vergata”, Dipartimento di Fisica, via della Ricerca Scientifica 1, 00133 Rome (Italy); Latini, V.; Latini, S.; Patella, F. [Università di Roma “Tor Vergata”, Dipartimento di Fisica, via della Ricerca Scientifica 1, 00133 Rome (Italy); Magri, R. [Dipartimento di Scienze Fisiche, Informatiche e Matematiche (FIM), Università di Modena e Reggio Emilia, and Centro S3 CNR-Istituto Nanoscienze, Via Campi 213/A, 4100 Modena (Italy); Scuderi, M.; Nicotra, G. [CNR-IMM, Strada VIII, 5, 95121 Catania (Italy)

    2014-09-15

    An innovative multilayer growth of InAs quantum dots on GaAs(100) is demonstrated to lead to self-aggregation of correlated quantum dot chains over mesoscopic distances. The fundamental idea is that at critical growth conditions is possible to drive the dot nucleation only at precise locations corresponding to the local minima of the Indium chemical potential. Differently from the known dot multilayers, where nucleation of new dots on top of the buried ones is driven by the surface strain originating from the dots below, here the spatial correlations and nucleation of additional dots are mostly dictated by a self-engineering of the surface occurring during the growth, close to the critical conditions for dot formation under the fixed oblique direction of the incoming As flux, that drives the In surface diffusion.

  16. Quantum confinement effects and source-to-drain tunneling in ultra-scaled double-gate silicon n-MOSFETs

    International Nuclear Information System (INIS)

    Jiang Xiang-Wei; Li Shu-Shen

    2012-01-01

    By using the linear combination of bulk band (LCBB) method incorporated with the top of the barrier splitting (TBS) model, we present a comprehensive study on the quantum confinement effects and the source-to-drain tunneling in the ultra-scaled double-gate (DG) metal—oxide—semiconductor field-effect transistors (MOSFETs). A critical body thickness value of 5 nm is found, below which severe valley splittings among different X valleys for the occupied charge density and the current contributions occur in ultra-thin silicon body structures. It is also found that the tunneling current could be nearly 100% with an ultra-scaled channel length. Different from the previous simulation results, it is found that the source-to-drain tunneling could be effectively suppressed in the ultra-thin body thickness (2.0 nm and below) by the quantum confinement and the tunneling could be suppressed down to below 5% when the channel length approaches 16 nm regardless of the body thickness. (condensed matter: electronic structure, electrical, magnetic, and optical properties)

  17. Primary and scattering contributions to beta scaled dose point kernels by means of Monte Carlo simulations; Contribuicoes primaria e espalhada para dosimetria beta calculadas pelo dose point kernels empregando simulacoes pelo Metodo Monte Carlo

    Energy Technology Data Exchange (ETDEWEB)

    Valente, Mauro [CONICET - Consejo Nacional de Investigaciones Cientificas y Tecnicas de La Republica Argentina (Conicet), Buenos Aires, AR (Brazil); Botta, Francesca; Pedroli, Guido [European Institute of Oncology, Milan (Italy). Medical Physics Department; Perez, Pedro, E-mail: valente@famaf.unc.edu.ar [Universidad Nacional de Cordoba, Cordoba (Argentina). Fac. de Matematica, Astronomia y Fisica (FaMAF)

    2012-07-01

    Beta-emitters have proved to be appropriate for radioimmunotherapy. The dosimetric characterization of each radionuclide has to be carefully investigated. One usual and practical dosimetric approach is the calculation of dose distribution from a unit point source emitting particles according to any radionuclide of interest, which is known as dose point kernel. Absorbed dose distributions are due to primary and radiation scattering contributions. This work presented a method capable of performing dose distributions for nuclear medicine dosimetry by means of Monte Carlo methods. Dedicated subroutines have been developed in order to separately compute primary and scattering contributions to the total absorbed dose, performing particle transport up to 1 keV or least. Preliminarily, the suitability of the calculation method has been satisfactory, being tested for monoenergetic sources, and it was further applied to the characterization of different beta-minus radionuclides of nuclear medicine interests for radioimmunotherapy. (author)

  18. Quantum Computing: a Quantum Group Approach

    OpenAIRE

    Wang, Zhenghan

    2013-01-01

    There is compelling theoretical evidence that quantum physics will change the face of information science. Exciting progress has been made during the last two decades towards the building of a large scale quantum computer. A quantum group approach stands out as a promising route to this holy grail, and provides hope that we may have quantum computers in our future.

  19. Efficient methods for including quantum effects in Monte Carlo calculations of large systems: extension of the displaced points path integral method and other effective potential methods to calculate properties and distributions.

    Science.gov (United States)

    Mielke, Steven L; Dinpajooh, Mohammadhasan; Siepmann, J Ilja; Truhlar, Donald G

    2013-01-07

    We present a procedure to calculate ensemble averages, thermodynamic derivatives, and coordinate distributions by effective classical potential methods. In particular, we consider the displaced-points path integral (DPPI) method, which yields exact quantal partition functions and ensemble averages for a harmonic potential and approximate quantal ones for general potentials, and we discuss the implementation of the new procedure in two Monte Carlo simulation codes, one that uses uncorrelated samples to calculate absolute free energies, and another that employs Metropolis sampling to calculate relative free energies. The results of the new DPPI method are compared to those from accurate path integral calculations as well as to results of two other effective classical potential schemes for the case of an isolated water molecule. In addition to the partition function, we consider the heat capacity and expectation values of the energy, the potential energy, the bond angle, and the OH distance. We also consider coordinate distributions. The DPPI scheme performs best among the three effective potential schemes considered and achieves very good accuracy for all of the properties considered. A key advantage of the effective potential schemes is that they display much lower statistical sampling variances than those for accurate path integral calculations. The method presented here shows great promise for including quantum effects in calculations on large systems.

  20. Quantum and classical ripples in graphene

    Science.gov (United States)

    Hašík, Juraj; Tosatti, Erio; MartoÅák, Roman

    2018-04-01

    Thermal ripples of graphene are well understood at room temperature, but their quantum counterparts at low temperatures are in need of a realistic quantitative description. Here we present atomistic path-integral Monte Carlo simulations of freestanding graphene, which show upon cooling a striking classical-quantum evolution of height and angular fluctuations. The crossover takes place at ever-decreasing temperatures for ever-increasing wavelengths so that a completely quantum regime is never attained. Zero-temperature quantum graphene is flatter and smoother than classical graphene at large scales yet rougher at short scales. The angular fluctuation distribution of the normals can be quantitatively described by coexistence of two Gaussians, one classical strongly T -dependent and one quantum about 2° wide, of zero-point character. The quantum evolution of ripple-induced height and angular spread should be observable in electron diffraction in graphene and other two-dimensional materials, such as MoS2, bilayer graphene, boron nitride, etc.

  1. Monte Carlo theory and practice

    International Nuclear Information System (INIS)

    James, F.

    1987-01-01

    Historically, the first large-scale calculations to make use of the Monte Carlo method were studies of neutron scattering and absorption, random processes for which it is quite natural to employ random numbers. Such calculations, a subset of Monte Carlo calculations, are known as direct simulation, since the 'hypothetical population' of the narrower definition above corresponds directly to the real population being studied. The Monte Carlo method may be applied wherever it is possible to establish equivalence between the desired result and the expected behaviour of a stochastic system. The problem to be solved may already be of a probabilistic or statistical nature, in which case its Monte Carlo formulation will usually be a straightforward simulation, or it may be of a deterministic or analytic nature, in which case an appropriate Monte Carlo formulation may require some imagination and may appear contrived or artificial. In any case, the suitability of the method chosen will depend on its mathematical properties and not on its superficial resemblance to the problem to be solved. The authors show how Monte Carlo techniques may be compared with other methods of solution of the same physical problem

  2. Initial-State Graviton Radiation in Quantum Black Hole Production

    CERN Document Server

    AUTHOR|(CDS)2262067

    2017-01-01

    Monte Carlo simulation of quantum black hole production in the ATLAS experiment that allows for graviton radiation in the initial state is discussed and studied. It is concluded that, using trapped surface calculations and graviton emission, a black hole signal would be significant for Planck scales up to 4.5 TeV given a proton-proton luminosity of 37 fb$^{-1}$ in the 13 TeV LHC configuration.

  3. A General Approximation of Quantum Graph Vertex Couplings by Scaled Schrodinger Operators on Thin Branched Manifolds

    Czech Academy of Sciences Publication Activity Database

    Exner, Pavel; Post, O.

    2013-01-01

    Roč. 322, č. 1 (2013), s. 207-227 ISSN 0010-3616 R&D Projects: GA ČR GAP203/11/0701; GA MŠk LC06002 Institutional support: RVO:61389005 Keywords : quantum graph * vertex coupling * tubular network * approximation Subject RIV: BE - Theoretical Physics Impact factor: 1.901, year: 2013 http://download.springer.com/static/pdf/685/art%253A10.1007%252Fs00220-013-1699-9.pdf?auth66=1379859821_26f2df9c1c7e0997b290a90ec2fdfc7e&ext=.pdf

  4. Monte Carlo simulations in theoretical physic

    International Nuclear Information System (INIS)

    Billoire, A.

    1991-01-01

    After a presentation of the MONTE CARLO method principle, the method is applied, first to the critical exponents calculations in the three dimensions ISING model, and secondly to the discrete quantum chromodynamic with calculation times in function of computer power. 28 refs., 4 tabs

  5. Ultrafast atomic-scale visualization of acoustic phonons generated by optically excited quantum dots

    Directory of Open Access Journals (Sweden)

    Giovanni M. Vanacore

    2017-07-01

    Full Text Available Understanding the dynamics of atomic vibrations confined in quasi-zero dimensional systems is crucial from both a fundamental point-of-view and a technological perspective. Using ultrafast electron diffraction, we monitored the lattice dynamics of GaAs quantum dots—grown by Droplet Epitaxy on AlGaAs—with sub-picosecond and sub-picometer resolutions. An ultrafast laser pulse nearly resonantly excites a confined exciton, which efficiently couples to high-energy acoustic phonons through the deformation potential mechanism. The transient behavior of the measured diffraction pattern reveals the nonequilibrium phonon dynamics both within the dots and in the region surrounding them. The experimental results are interpreted within the theoretical framework of a non-Markovian decoherence, according to which the optical excitation creates a localized polaron within the dot and a travelling phonon wavepacket that leaves the dot at the speed of sound. These findings indicate that integration of a phononic emitter in opto-electronic devices based on quantum dots for controlled communication processes can be fundamentally feasible.

  6. Shell model Monte Carlo methods

    International Nuclear Information System (INIS)

    Koonin, S.E.; Dean, D.J.; Langanke, K.

    1997-01-01

    We review quantum Monte Carlo methods for dealing with large shell model problems. These methods reduce the imaginary-time many-body evolution operator to a coherent superposition of one-body evolutions in fluctuating one-body fields; the resultant path integral is evaluated stochastically. We first discuss the motivation, formalism, and implementation of such Shell Model Monte Carlo (SMMC) methods. There then follows a sampler of results and insights obtained from a number of applications. These include the ground state and thermal properties of pf-shell nuclei, the thermal and rotational behavior of rare-earth and γ-soft nuclei, and the calculation of double beta-decay matrix elements. Finally, prospects for further progress in such calculations are discussed. (orig.)

  7. Shell model Monte Carlo methods

    International Nuclear Information System (INIS)

    Koonin, S.E.

    1996-01-01

    We review quantum Monte Carlo methods for dealing with large shell model problems. These methods reduce the imaginary-time many-body evolution operator to a coherent superposition of one-body evolutions in fluctuating one-body fields; resultant path integral is evaluated stochastically. We first discuss the motivation, formalism, and implementation of such Shell Model Monte Carlo methods. There then follows a sampler of results and insights obtained from a number of applications. These include the ground state and thermal properties of pf-shell nuclei, thermal behavior of γ-soft nuclei, and calculation of double beta-decay matrix elements. Finally, prospects for further progress in such calculations are discussed. 87 refs

  8. Scaling of anomalous hall effect in amorphous CoFeB Films with accompanying quantum correction

    KAUST Repository

    Zhang, Yan; Mi, Wenbo; Wang, Xiaocha; Guo, Zaibing

    2015-01-01

    Scaling of anomalous Hall effect in amorphous CoFeB films with thickness ranging from 2 to 160 nm have been investigated. We have found that the scaling relationship between longitudinal (ρxx) and anomalous Hall (ρAH) resistivity is distinctly

  9. Quantum spacetime

    International Nuclear Information System (INIS)

    Doplicher, S.

    1996-01-01

    We review some recent result and work in progress on the quantum structure of spacetime at scales comparable with the Planck length; the models discussed here are operationally motivated by the limitations in the accuracy of localization of events in spacetime imposed by the interplay between quantum mechanics and classical general relativity. (orig.)

  10. Predictive of the quantum capacitance effect on the excitation of plasma waves in graphene transistors with scaling limit.

    Science.gov (United States)

    Wang, Lin; Chen, Xiaoshuang; Hu, Yibin; Wang, Shao-Wei; Lu, Wei

    2015-04-28

    Plasma waves in graphene field-effect transistors (FETs) and nano-patterned graphene sheets have emerged as very promising candidates for potential terahertz and infrared applications in myriad areas including remote sensing, biomedical science, military, and many other fields with their electrical tunability and strong interaction with light. In this work, we study the excitations and propagation properties of plasma waves in nanometric graphene FETs down to the scaling limit. Due to the quantum-capacitance effect, the plasma wave exhibits strong correlation with the distribution of density of states (DOS). It is indicated that the electrically tunable plasma resonance has a power-dependent V0.8 TG relation on the gate voltage, which originates from the linear dependence of density of states (DOS) on the energy in pristine graphene, in striking difference to those dominated by classical capacitance with only V0.5 TG dependence. The results of different transistor sizes indicate the potential application of nanometric graphene FETs in highly-efficient electro-optic modulation or detection of terahertz or infrared radiation. In addition, we highlight the perspectives of plasma resonance excitation in probing the many-body interaction and quantum matter state in strong correlation electron systems. This study reveals the key feature of plasma waves in decorated/nanometric graphene FETs, and paves the way to tailor plasma band-engineering and expand its application in both terahertz and mid-infrared regions.

  11. Large-scale preparation of CdS quantum dots by direct thermolysis of a single-source precursor

    Energy Technology Data Exchange (ETDEWEB)

    Li Zhiguo; Cai Wei; Sui Jiehe [School of Material Science and Engineering, Harbin Institute of Technology, Harbin, Heilongjiang 150001 (China)

    2008-01-23

    CdS quantum dots (QDs) have been synthesized on a large scale, based on the direct thermolysis of one single-source precursor (Me{sub 4}N){sub 4}[S{sub 4}Cd{sub 10}(SPh){sub 16}], in hexadecylamine (HDA). Transmission electron microscopy (TEM) observations show that the CdS QDs are well-defined, nearly spherical particles. The clear lattice fringes in high-resolution TEM (HRTEM) images confirm the crystalline nature of the QDs. The broad diffraction in the x-ray diffraction (XRD) pattern and diffuse diffraction rings of the selected-area electron diffraction (SAED) pattern are typical of nanomeric-size particles and indicative of the hexagonal phase of CdS QDs. The absorption spectra confirm quantum confinement of CdS QDs. The synthesis process for CdS QDs was investigated by ultraviolet-visible (UV-vis) absorption spectroscopy. The results demonstrate that the nucleation and growth stages were separated automatically in a homogeneous system.

  12. On the simplest scale invariant tree-tensor-states preserving the quantum symmetries of the antiferromagnetic XXZ chain

    Science.gov (United States)

    Monthus, Cécile

    2018-03-01

    For the line of critical antiferromagnetic XXZ chains with coupling J  >  0 and anisotropy 0<Δ ≤slant 1 , we describe how the block-spin renormalization procedure preserving the SU q (2) symmetry introduced by Martin-Delgado and Sierra (1996 Phys. Rev. Lett. 76 1146) can be reformulated as the translation-invariant scale-invariant tree-tensor-state of the smallest dimension that is compatible with the quantum symmetries of the model. The properties of this tree-tensor-state are studied in detail via the ground-state energy, the magnetizations and the staggered magnetizations, as well as the Shannon-Renyi entropies characterizing the multifractality of the components of the wave function.

  13. Large-scale calculations of solid oxide fuel cell cermet anode by tight-binding quantum chemistry method

    International Nuclear Information System (INIS)

    Koyama, Michihisa; Kubo, Momoji; Miyamoto, Akira

    2005-01-01

    Improvement of anode characteristics of solid oxide fuel cells is important for the better cell performance and especially the direct use of hydrocarbons. A mixture of ceramics and metal is generally used as anode, and different combinations of ceramics and metals lead to different electrode characteristics. We performed large-scale calculations to investigate the characteristics of Ni/CeO 2 and Cu/CeO 2 anodes at the electronic level using our tight-binding quantum chemical molecular dynamics program. Charge distribution analysis clarified the electron transfer from metal to oxide in both anodes. The calculations of density of states clarified different contributions of Ni and Cu orbitals to the energy levels at around Fermi level in each cermet. Based on the obtained results, we made considerations to explain different characteristics of both cermet anodes. The effectiveness of our approach for the investigation of complex cermet system was proved

  14. A microliter-scale high-throughput screening system with quantum-dot nanoprobes for amyloid-β aggregation inhibitors.

    Directory of Open Access Journals (Sweden)

    Yukako Ishigaki

    Full Text Available The aggregation of amyloid β protein (Aβ is a key step in the pathogenesis of Alzheimer's disease (AD, and therefore inhibitory substances for Aβ aggregation may have preventive and/or therapeutic potential for AD. Here we report a novel microliter-scale high-throughput screening system for Aβ aggregation inhibitors based on fluorescence microscopy-imaging technology with quantum-dot Nanoprobes. This screening system could be analyzed with a 5-µl sample volume when a 1536-well plate was used, and the inhibitory activity could be estimated as half-maximal effective concentrations (EC50. We attempted to comprehensively screen Aβ aggregation inhibitors from 52 spices using this system to assess whether this novel screening system is actually useful for screening inhibitors. Screening results indicate that approximately 90% of the ethanolic extracts from the spices showed inhibitory activity for Aβ aggregation. Interestingly, spices belonging to the Lamiaceae, the mint family, showed significantly higher activity than the average of tested spices. Furthermore, we tried to isolate the main inhibitory compound from Saturejahortensis, summer savory, a member of the Lamiaceae, using this system, and revealed that the main active compound was rosmarinic acid. These results demonstrate that this novel microliter-scale high-throughput screening system could be applied to the actual screening of Aβ aggregation inhibitors. Since this system can analyze at a microscopic scale, it is likely that further minimization of the system would easily be possible such as protein microarray technology.

  15. Quantum computation

    International Nuclear Information System (INIS)

    Deutsch, D.

    1992-01-01

    As computers become ever more complex, they inevitably become smaller. This leads to a need for components which are fabricated and operate on increasingly smaller size scales. Quantum theory is already taken into account in microelectronics design. This article explores how quantum theory will need to be incorporated into computers in future in order to give them their components functionality. Computation tasks which depend on quantum effects will become possible. Physicists may have to reconsider their perspective on computation in the light of understanding developed in connection with universal quantum computers. (UK)

  16. Yet another Monte Carlo study of the Schwinger model

    International Nuclear Information System (INIS)

    Sogo, K.; Kimura, N.

    1986-01-01

    Some methodological improvements are introduced in the quantum Monte Carlo simulation of the 1 + 1 dimensional quantum electrodynamics (the Schwinger model). Properties at finite temperatures are investigated, concentrating on the existence of the chirality transition and of the deconfinement transition. (author)

  17. Yet another Monte Carlo study of the Schwinger model

    International Nuclear Information System (INIS)

    Sogo, K.; Kimura, N.

    1986-03-01

    Some methodological improvements are introduced in the quantum Monte Carlo simulation of the 1 + 1 dimensional quantum electrodynamics (the Schwinger model). Properties at finite temperatures are investigated, concentrating on the existence of the chirality transition and of the deconfinement transition. (author)

  18. Combining the Complete Active Space Self-Consistent Field Method and the Full Configuration Interaction Quantum Monte Carlo within a Super-CI Framework, with Application to Challenging Metal-Porphyrins.

    Science.gov (United States)

    Li Manni, Giovanni; Smart, Simon D; Alavi, Ali

    2016-03-08

    A novel stochastic Complete Active Space Self-Consistent Field (CASSCF) method has been developed and implemented in the Molcas software package. A two-step procedure is used, in which the CAS configuration interaction secular equations are solved stochastically with the Full Configuration Interaction Quantum Monte Carlo (FCIQMC) approach, while orbital rotations are performed using an approximated form of the Super-CI method. This new method does not suffer from the strong combinatorial limitations of standard MCSCF implementations using direct schemes and can handle active spaces well in excess of those accessible to traditional CASSCF approaches. The density matrix formulation of the Super-CI method makes this step independent of the size of the CI expansion, depending exclusively on one- and two-body density matrices with indices restricted to the relatively small number of active orbitals. No sigma vectors need to be stored in memory for the FCIQMC eigensolver--a substantial gain in comparison to implementations using the Davidson method, which require three or more vectors of the size of the CI expansion. Further, no orbital Hessian is computed, circumventing limitations on basis set expansions. Like the parent FCIQMC method, the present technique is scalable on massively parallel architectures. We present in this report the method and its application to the free-base porphyrin, Mg(II) porphyrin, and Fe(II) porphyrin. In the present study, active spaces up to 32 electrons and 29 orbitals in orbital expansions containing up to 916 contracted functions are treated with modest computational resources. Results are quite promising even without accounting for the correlation outside the active space. The systems here presented clearly demonstrate that large CASSCF calculations are possible via FCIQMC-CASSCF without limitations on basis set size.

  19. The Scales of Time, Length, Mass, Energy, and Other Fundamental Physical Quantities in the Atomic World and the Use of Atomic Units in Quantum Mechanical Calculations

    Science.gov (United States)

    Teo, Boon K.; Li, Wai-Kee

    2011-01-01

    This article is divided into two parts. In the first part, the atomic unit (au) system is introduced and the scales of time, space (length), and speed, as well as those of mass and energy, in the atomic world are discussed. In the second part, the utility of atomic units in quantum mechanical and spectroscopic calculations is illustrated with…

  20. Universal scaling of the logarithmic negativity in massive quantum field theory

    Science.gov (United States)

    Blondeau-Fournier, Olivier; Castro-Alvaredo, Olalla A.; Doyon, Benjamin

    2016-03-01

    We consider the logarithmic negativity, a measure of bipartite entanglement, in a general unitary 1 + 1-dimensional massive quantum field theory, not necessarily integrable. We compute the negativity between a finite region of length r and an adjacent semi-infinite region, and that between two semi-infinite regions separated by a distance r. We show that the former saturates to a finite value, and that the latter tends to zero, as r\\to ∞ . We show that in both cases, the leading corrections are exponential decays in r (described by modified Bessel functions) that are solely controlled by the mass spectrum of the model, independently of its scattering matrix. This implies that, like the entanglement entropy (EE), the logarithmic negativity displays a very high level of universality, allowing one to extract information about the mass spectrum. Further, a study of sub-leading terms shows that, unlike the EE, a large-r analysis of the negativity allows for the detection of bound states.

  1. Constraining theories of low-scale quantum gravity by nonobservation of the bulk vector boson signal from the Sun

    International Nuclear Information System (INIS)

    Horvat, R.; Kekez, D.; Krecak, Z.; Ljubicic, A.

    2008-01-01

    In this experiment we aim to detect Kaluza-Klein (KK) excitations of the bulk gauge field, emitted in a bremsstrahlung process on solar plasma constituents, by looking at a process analogous to the photoelectric effect inside the HPGe detector. Using a generic feature of the underlying effective theory that the unknown four-dimensional gauge coupling is independent of the number of extra large dimensions δ, we show that the expected number of events in the detector is insensitive to the true scale of quantum gravity for δ=2. With the entire data collection time of 202 days in the energy interval 1.7-3.8 keV, the number of events detected was as low as 1.1x10 6 , compared to 2.7x10 6 from the expected high multiplicity of the solar KK excitations for δ=2. Hence, our bound from the presumed existence of new forces associated with additional gauge bosons actually conforms with very stringent bounds set from various astrophysical considerations. Baring any modifications of the infrared part of the KK spectrum, this bound would therefore rule out the possibility of observing any signal at the LHC for δ=2. Although a dependence on the fundamental scale referring to (4+δ)-dimensional gravity turns on again for δ=3, the experimental sensitivity of the present setup proves insufficient to draw any constraint for δ>2.

  2. Pseudopotential-based electron quantum transport: Theoretical formulation and application to nanometer-scale silicon nanowire transistors

    Energy Technology Data Exchange (ETDEWEB)

    Fang, Jingtian, E-mail: jingtian.fang@utdallas.edu; Vandenberghe, William G.; Fu, Bo; Fischetti, Massimo V. [Department of Materials Science and Engineering, The University of Texas at Dallas, Richardson, Texas 75080 (United States)

    2016-01-21

    We present a formalism to treat quantum electronic transport at the nanometer scale based on empirical pseudopotentials. This formalism offers explicit atomistic wavefunctions and an accurate band structure, enabling a detailed study of the characteristics of devices with a nanometer-scale channel and body. Assuming externally applied potentials that change slowly along the electron-transport direction, we invoke the envelope-wavefunction approximation to apply the open boundary conditions and to develop the transport equations. We construct the full-band open boundary conditions (self-energies of device contacts) from the complex band structure of the contacts. We solve the transport equations and present the expressions required to calculate the device characteristics, such as device current and charge density. We apply this formalism to study ballistic transport in a gate-all-around (GAA) silicon nanowire field-effect transistor with a body-size of 0.39 nm, a gate length of 6.52 nm, and an effective oxide thickness of 0.43 nm. Simulation results show that this device exhibits a subthreshold slope (SS) of ∼66 mV/decade and a drain-induced barrier-lowering of ∼2.5 mV/V. Our theoretical calculations predict that low-dimensionality channels in a 3D GAA architecture are able to meet the performance requirements of future devices in terms of SS swing and electrostatic control.

  3. Inelastic neutron scattering, Raman, vibrational analysis with anharmonic corrections, and scaled quantum mechanical force field for polycrystalline L-alanine

    Energy Technology Data Exchange (ETDEWEB)

    Williams, Robert W. [Department of Biomedical Informatics, Uniformed Services University, 4301 Jones Bridge Road, Bethesda, MD 20815 (United States)], E-mail: bob@bob.usuhs.mil; Schluecker, Sebastian [Institute of Physical Chemistry, University of Wuerzburg, Wuerzburg (Germany); Hudson, Bruce S. [Department of Chemistry, Syracuse University, Syracuse, NY (United States)

    2008-01-22

    A scaled quantum mechanical harmonic force field (SQMFF) corrected for anharmonicity is obtained for the 23 K L-alanine crystal structure using van der Waals corrected periodic boundary condition density functional theory (DFT) calculations with the PBE functional. Scale factors are obtained with comparisons to inelastic neutron scattering (INS), Raman, and FT-IR spectra of polycrystalline L-alanine at 15-23 K. Calculated frequencies for all 153 normal modes differ from observed frequencies with a standard deviation of 6 wavenumbers. Non-bonded external k = 0 lattice modes are included, but assignments to these modes are presently ambiguous. The extension of SQMFF methodology to lattice modes is new, as are the procedures used here for providing corrections for anharmonicity and van der Waals interactions in DFT calculations on crystals. First principles Born-Oppenheimer molecular dynamics (BOMD) calculations are performed on the L-alanine crystal structure at a series of classical temperatures ranging from 23 K to 600 K. Corrections for zero-point energy (ZPE) are estimated by finding the classical temperature that reproduces the mean square displacements (MSDs) measured from the diffraction data at 23 K. External k = 0 lattice motions are weakly coupled to bonded internal modes.

  4. Inelastic neutron scattering, Raman, vibrational analysis with anharmonic corrections, and scaled quantum mechanical force field for polycrystalline L-alanine

    International Nuclear Information System (INIS)

    Williams, Robert W.; Schluecker, Sebastian; Hudson, Bruce S.

    2008-01-01

    A scaled quantum mechanical harmonic force field (SQMFF) corrected for anharmonicity is obtained for the 23 K L-alanine crystal structure using van der Waals corrected periodic boundary condition density functional theory (DFT) calculations with the PBE functional. Scale factors are obtained with comparisons to inelastic neutron scattering (INS), Raman, and FT-IR spectra of polycrystalline L-alanine at 15-23 K. Calculated frequencies for all 153 normal modes differ from observed frequencies with a standard deviation of 6 wavenumbers. Non-bonded external k = 0 lattice modes are included, but assignments to these modes are presently ambiguous. The extension of SQMFF methodology to lattice modes is new, as are the procedures used here for providing corrections for anharmonicity and van der Waals interactions in DFT calculations on crystals. First principles Born-Oppenheimer molecular dynamics (BOMD) calculations are performed on the L-alanine crystal structure at a series of classical temperatures ranging from 23 K to 600 K. Corrections for zero-point energy (ZPE) are estimated by finding the classical temperature that reproduces the mean square displacements (MSDs) measured from the diffraction data at 23 K. External k = 0 lattice motions are weakly coupled to bonded internal modes

  5. Capillary electrophoresis-driven synthesis of water-soluble CdTe quantum dots in nanoliter scale

    Science.gov (United States)

    Nejdl, Lukas; Hynek, David; Adam, Vojtech; Vaculovicova, Marketa

    2018-04-01

    ‘Green nanotechnology’ is a term used for the design of nanomaterials and processes that reduce or eliminate the use and/or generation of hazardous substances. In this paper, a capillary electrophoresis (CE)-driven synthesis of CdTe quantum dots (QDs) and their subsequent conjugation with a metal-binding protein metallothionein (isofom MT1) is reported. Even though the toxic materials (cadmium and potassium borohydride) were used for synthesis, the proposed method can be labeled as ‘environmentally friendly’ because the whole process (synthesis of QDs and MT1 conjugation) was carried out under mild conditions: ultra-low volume (nanoliter scale), relatively low temperature (50 °C), atmospheric pressure, and completed in a short time (under 90 s). Prepared QDs were also characterized by classical fluorescence spectroscopy and transmission electron microscopy. This study opens up new possibilities for the utilization of classical CE in the synthesis of nanoparticles and on-line labeling of biomolecules in the nanoliter scale in short period of time.

  6. Fabrication and optical characterization of large scale membrane containing InP/AlGaInP quantum dots

    International Nuclear Information System (INIS)

    Niederbracht, H; Hargart, F; Schwartz, M; Koroknay, E; Kessler, C A; Jetter, M; Michler, P

    2015-01-01

    Single-photon sources with a high extraction efficiency are a prerequisite for applications in quantum communication and quantum computation schemes. One promising approach is the fabrication of a quantum dot containing membrane structure in combination with a solid immersion lens and a metal mirror. We have fabricated an 80 nm thin semiconductor membrane with incorporated InP quantum dots in an AlGaInP double hetero barrier via complete substrate removal. In addition, a gold layer was deposited on one side of the membrane acting as a mirror. The optical characterization shows in detail that the unique properties of the quantum dots are preserved in the membrane structure. (paper)

  7. Scaling of volume to surface ratio and doubling time in growing unicellular organisms: Do cells appear quantum-mechanical systems?

    International Nuclear Information System (INIS)

    Atanasov, Atanas Todorov

    2014-01-01

    The scaling of physical and biological characteristics of the living organisms is a basic method for searching of new biophysical laws. In series of previous studies the author showed that in Poikilotherms, Mammals and Aves, the volume to surface ratio V×S −1 (m) of organisms is proportional to their generation time T gt (s) via growth rate v (m s −1 ): V×S −1  = v gr ×T r . The power and the correlation coefficients are near to 1.0. Aim of this study is: i) to prove with experimental data the validity of the above equation for Unicellular organisms and ii) to show that perhaps, the cells are quantum-mechanical systems. The data for body mass M (kg), density ρ (kg/m 3 ), minimum and maximum doubling time T dt (s) for 50 unicellular organisms are assembled from scientific sources, and the computer program ‘Statistics’ is used for calculations. In result i) the analytical relationship from type: V×S −1  = 4.46⋅10 −11 ×T dt was found, where v gr  = 4.46×10 −11 m/s and ii) it is shown that the products between cell mass M, cell length expressed by V/S ratio and growth rate v gr satisfied the Heisenberg uncertainty principle i.e. the inequalities V/S×M×v gr >h/2π and T dt ×M×v gr 2 >h/2π are valid, where h= 6.626×10 −34 J⋅s is the Planck constant. This rise the question: do cells appear quantum-mechanical systems?

  8. Scaling of volume to surface ratio and doubling time in growing unicellular organisms: Do cells appear quantum-mechanical systems?

    Science.gov (United States)

    Atanasov, Atanas Todorov

    2014-10-01

    The scaling of physical and biological characteristics of the living organisms is a basic method for searching of new biophysical laws. In series of previous studies the author showed that in Poikilotherms, Mammals and Aves, the volume to surface ratio V×S-1 (m) of organisms is proportional to their generation time Tgt(s) via growth rate v (m s-1): V×S-1 = vgr×Tr. The power and the correlation coefficients are near to 1.0. Aim of this study is: i) to prove with experimental data the validity of the above equation for Unicellular organisms and ii) to show that perhaps, the cells are quantum-mechanical systems. The data for body mass M (kg), density ρ (kg/m3), minimum and maximum doubling time Tdt (s) for 50 unicellular organisms are assembled from scientific sources, and the computer program `Statistics' is used for calculations. In result i) the analytical relationship from type: V×S-1 = 4.46ṡ10-11×Tdt was found, where vgr = 4.46×10-11 m/s and ii) it is shown that the products between cell mass M, cell length expressed by V/S ratio and growth rate vgr satisfied the Heisenberg uncertainty principle i.e. the inequalities V/S×M×vgr>h/2π and Tdt×M×vgr2>h/2π are valid, where h= 6.626×10-34 Jṡs is the Planck constant. This rise the question: do cells appear quantum-mechanical systems?

  9. Scaling of volume to surface ratio and doubling time in growing unicellular organisms: Do cells appear quantum-mechanical systems?

    Energy Technology Data Exchange (ETDEWEB)

    Atanasov, Atanas Todorov, E-mail: atanastod@abv.bg [Department of Physics and Biophysics, Faculty of Medicine, Trakia University, 11 Armeiska Str., 6000 Stara Zagora (Bulgaria)

    2014-10-06

    The scaling of physical and biological characteristics of the living organisms is a basic method for searching of new biophysical laws. In series of previous studies the author showed that in Poikilotherms, Mammals and Aves, the volume to surface ratio V×S{sup −1} (m) of organisms is proportional to their generation time T{sub gt}(s) via growth rate v (m s{sup −1}): V×S{sup −1} = v{sub gr}×T{sup r}. The power and the correlation coefficients are near to 1.0. Aim of this study is: i) to prove with experimental data the validity of the above equation for Unicellular organisms and ii) to show that perhaps, the cells are quantum-mechanical systems. The data for body mass M (kg), density ρ (kg/m{sup 3}), minimum and maximum doubling time T{sub dt} (s) for 50 unicellular organisms are assembled from scientific sources, and the computer program ‘Statistics’ is used for calculations. In result i) the analytical relationship from type: V×S{sup −1} = 4.46⋅10{sup −11}×T{sub dt} was found, where v{sub gr} = 4.46×10{sup −11} m/s and ii) it is shown that the products between cell mass M, cell length expressed by V/S ratio and growth rate v{sub gr} satisfied the Heisenberg uncertainty principle i.e. the inequalities V/S×M×v{sub gr}>h/2π and T{sub dt}×M×v{sub gr}{sup 2}>h/2π are valid, where h= 6.626×10{sup −34} J⋅s is the Planck constant. This rise the question: do cells appear quantum-mechanical systems?.

  10. Finite-size scaling theory and quantum hamiltonian Field theory: the transverse Ising model

    International Nuclear Information System (INIS)

    Hamer, C.J.; Barber, M.N.

    1979-01-01

    Exact results for the mass gap, specific heat and susceptibility of the one-dimensional transverse Ising model on a finite lattice are generated by constructing a finite matrix representation of the Hamiltonian using strong-coupling eigenstates. The critical behaviour of the limiting infinite chain is analysed using finite-size scaling theory. In this way, excellent estimates (to within 1/2% accuracy) are found for the critical coupling and the exponents α, ν and γ

  11. Testing Lorentz Invariance Emergence in the Ising Model using Monte Carlo simulations

    CERN Document Server

    Dias Astros, Maria Isabel

    2017-01-01

    In the context of the Lorentz invariance as an emergent phenomenon at low energy scales to study quantum gravity a system composed by two 3D interacting Ising models (one with an anisotropy in one direction) was proposed. Two Monte Carlo simulations were run: one for the 2D Ising model and one for the target model. In both cases the observables (energy, magnetization, heat capacity and magnetic susceptibility) were computed for different lattice sizes and a Binder cumulant introduced in order to estimate the critical temperature of the systems. Moreover, the correlation function was calculated for the 2D Ising model.

  12. Large Scale Solution Assembly of Quantum Dot - Gold Nanorod Architectures with Plasmon Enhanced Fluorescence (Postprint)

    Science.gov (United States)

    2013-09-01

    around the AuNR. This is illustrated in Figure 3, which compi!res brightfield,scanningTEM ( STEM ), and 3D tomographic reconstruction of QD,/AuNR. The...distribution unlimited ... Cll u 1𔃺 Q. II) QDn/AuNR 1-5 6-10 11-15 16-20 >20 ~ 60 c ~ "’ 40 ..Q ·~ u; c 20 k 2 3 >4 QDn/AuNR Figure 2...showing three-dimensional arrangement of the QOs around the AuNR. (e-i) Elemental mapping from STEM image of silica coated QD·AuNR architecture (e)(scale

  13. Elongation cutoff technique armed with quantum fast multipole method for linear scaling.

    Science.gov (United States)

    Korchowiec, Jacek; Lewandowski, Jakub; Makowski, Marcin; Gu, Feng Long; Aoki, Yuriko

    2009-11-30

    A linear-scaling implementation of the elongation cutoff technique (ELG/C) that speeds up Hartree-Fock (HF) self-consistent field calculations is presented. The cutoff method avoids the known bottleneck of the conventional HF scheme, that is, diagonalization, because it operates within the low dimension subspace of the whole atomic orbital space. The efficiency of ELG/C is illustrated for two model systems. The obtained results indicate that the ELG/C is a very efficient sparse matrix algebra scheme. Copyright 2009 Wiley Periodicals, Inc.

  14. The method of arbitrarily large moments to calculate single scale processes in quantum field theory

    Energy Technology Data Exchange (ETDEWEB)

    Bluemlein, Johannes [Deutsches Elektronen-Synchrotron (DESY), Zeuthen (Germany); Schneider, Carsten [Johannes Kepler Univ., Linz (Austria). Research Inst. for Symbolic Computation (RISC)

    2017-01-15

    We device a new method to calculate a large number of Mellin moments of single scale quantities using the systems of differential and/or difference equations obtained by integration-by-parts identities between the corresponding Feynman integrals of loop corrections to physical quantities. These scalar quantities have a much simpler mathematical structure than the complete quantity. A sufficiently large set of moments may even allow the analytic reconstruction of the whole quantity considered, holding in case of first order factorizing systems. In any case, one may derive highly precise numerical representations in general using this method, which is otherwise completely analytic.

  15. The method of arbitrarily large moments to calculate single scale processes in quantum field theory

    Directory of Open Access Journals (Sweden)

    Johannes Blümlein

    2017-08-01

    Full Text Available We devise a new method to calculate a large number of Mellin moments of single scale quantities using the systems of differential and/or difference equations obtained by integration-by-parts identities between the corresponding Feynman integrals of loop corrections to physical quantities. These scalar quantities have a much simpler mathematical structure than the complete quantity. A sufficiently large set of moments may even allow the analytic reconstruction of the whole quantity considered, holding in case of first order factorizing systems. In any case, one may derive highly precise numerical representations in general using this method, which is otherwise completely analytic.

  16. Wavefunctions, quantum diffusion, and scaling exponents in golden-mean quasiperiodic tilings.

    Science.gov (United States)

    Thiem, Stefanie; Schreiber, Michael

    2013-02-20

    We study the properties of wavefunctions and the wavepacket dynamics in quasiperiodic tight-binding models in one, two, and three dimensions. The atoms in the one-dimensional quasiperiodic chains are coupled by weak and strong bonds aligned according to the Fibonacci sequence. The associated d-dimensional quasiperiodic tilings are constructed from the direct product of d such chains, which yields either the hypercubic tiling or the labyrinth tiling. This approach allows us to consider fairly large systems numerically. We show that the wavefunctions of the system are multifractal and that their properties can be related to the structure of the system in the regime of strong quasiperiodic modulation by a renormalization group (RG) approach. We also study the dynamics of wavepackets to get information about the electronic transport properties. In particular, we investigate the scaling behaviour of the return probability of the wavepacket with time. Applying again the RG approach we show that in the regime of strong quasiperiodic modulation the return probability is governed by the underlying quasiperiodic structure. Further, we also discuss lower bounds for the scaling exponent of the width of the wavepacket and propose a modified lower bound for the absolute continuous regime.

  17. Wavefunctions, quantum diffusion, and scaling exponents in golden-mean quasiperiodic tilings

    International Nuclear Information System (INIS)

    Thiem, Stefanie; Schreiber, Michael

    2013-01-01

    We study the properties of wavefunctions and the wavepacket dynamics in quasiperiodic tight-binding models in one, two, and three dimensions. The atoms in the one-dimensional quasiperiodic chains are coupled by weak and strong bonds aligned according to the Fibonacci sequence. The associated d-dimensional quasiperiodic tilings are constructed from the direct product of d such chains, which yields either the hypercubic tiling or the labyrinth tiling. This approach allows us to consider fairly large systems numerically. We show that the wavefunctions of the system are multifractal and that their properties can be related to the structure of the system in the regime of strong quasiperiodic modulation by a renormalization group (RG) approach. We also study the dynamics of wavepackets to get information about the electronic transport properties. In particular, we investigate the scaling behaviour of the return probability of the wavepacket with time. Applying again the RG approach we show that in the regime of strong quasiperiodic modulation the return probability is governed by the underlying quasiperiodic structure. Further, we also discuss lower bounds for the scaling exponent of the width of the wavepacket and propose a modified lower bound for the absolute continuous regime.

  18. Monte Carlo evaluation of path integral for the nuclear shell model

    International Nuclear Information System (INIS)

    Lang, G.H.

    1993-01-01

    The authors present a path-integral formulation of the nuclear shell model using auxillary fields; the path-integral is evaluated by Monte Carlo methods. The method scales favorably with valence-nucleon number and shell-model basis: full-basis calculations are demonstrated up to the rare-earth region, which cannot be treated by other methods. Observables are calculated for the ground state and in a thermal ensemble. Dynamical correlations are obtained, from which strength functions are extracted through the Maximum Entropy method. Examples in the s-d shell, where exact diagonalization can be carried out, compared well with exact results. The open-quotes sign problemclose quotes generic to quantum Monte Carlo calculations is found to be absent in the attractive pairing-plus-multipole interactions. The formulation is general for interacting fermion systems and is well suited for parallel computation. The authors have implemented it on the Intel Touchstone Delta System, achieving better than 99% parallelization

  19. Stabilizing canonical-ensemble calculations in the auxiliary-field Monte Carlo method

    Science.gov (United States)

    Gilbreth, C. N.; Alhassid, Y.

    2015-03-01

    Quantum Monte Carlo methods are powerful techniques for studying strongly interacting Fermi systems. However, implementing these methods on computers with finite-precision arithmetic requires careful attention to numerical stability. In the auxiliary-field Monte Carlo (AFMC) method, low-temperature or large-model-space calculations require numerically stabilized matrix multiplication. When adapting methods used in the grand-canonical ensemble to the canonical ensemble of fixed particle number, the numerical stabilization increases the number of required floating-point operations for computing observables by a factor of the size of the single-particle model space, and thus can greatly limit the systems that can be studied. We describe an improved method for stabilizing canonical-ensemble calculations in AFMC that exhibits better scaling, and present numerical tests that demonstrate the accuracy and improved performance of the method.

  20. Quantum Critical Scaling and Temperature-Dependent Logarithmic Corrections in the Spin-Half Heisenberg Chain

    International Nuclear Information System (INIS)

    Starykh, O.; Singh, R.; Sandvik, A.

    1997-01-01

    Low temperature dynamics of the S=(1)/(2) Heisenberg chain is studied via a simple ansatz generalizing the conformal mapping and analytic continuation procedures to correlation functions with multiplicative logarithmic factors. Closed form expressions for the dynamic susceptibility and the NMR relaxation rates 1/T 1 and 1/T 2G are obtained, and are argued to improve the agreement with recent experiments. Scaling in q/T and ω/T are violated due to these logarithmic terms. Numerical results show that the logarithmic corrections are very robust. While not yet in the asymptotic low temperature regime, they provide striking qualitative confirmation of the theoretical results. copyright 1997 The American Physical Society

  1. Scale magnetic effect in quantum electrodynamics and the Wigner-Weyl formalism

    Science.gov (United States)

    Chernodub, M. N.; Zubkov, M. A.

    2017-09-01

    The scale magnetic effect (SME) is the generation of electric current due to a conformal anomaly in an external magnetic field in curved spacetime. The effect appears in a vacuum with electrically charged massless particles. Similarly to the Hall effect, the direction of the induced anomalous current is perpendicular to the direction of the external magnetic field B and to the gradient of the conformal factor τ , while the strength of the current is proportional to the beta function of the theory. In massive electrodynamics the SME remains valid, but the value of the induced current differs from the current generated in the system of massless fermions. In the present paper we use the Wigner-Weyl formalism to demonstrate that in accordance with the decoupling property of heavy fermions the corresponding anomalous conductivity vanishes in the large-mass limit with m2≫|e B | and m ≫|∇τ | .

  2. Parallel Monte Carlo reactor neutronics

    International Nuclear Information System (INIS)

    Blomquist, R.N.; Brown, F.B.

    1994-01-01

    The issues affecting implementation of parallel algorithms for large-scale engineering Monte Carlo neutron transport simulations are discussed. For nuclear reactor calculations, these include load balancing, recoding effort, reproducibility, domain decomposition techniques, I/O minimization, and strategies for different parallel architectures. Two codes were parallelized and tested for performance. The architectures employed include SIMD, MIMD-distributed memory, and workstation network with uneven interactive load. Speedups linear with the number of nodes were achieved

  3. Chip-scale white flip-chip light-emitting diode containing indium phosphide/zinc selenide quantum dots

    Science.gov (United States)

    Fan, Bingfeng; Yan, Linchao; Lao, Yuqin; Ma, Yanfei; Chen, Zimin; Ma, Xuejin; Zhuo, Yi; Pei, Yanli; Wang, Gang

    2017-08-01

    A method for preparing a quantum dot (QD)-white light-emitting diode (WLED) is reported. Holes were etched in the SiO2 layer deposited on the sapphire substrate of the flip-chip LED by inductively coupled plasma, and these holes were then filled with QDs. An ultraviolet-curable resin was then spin-coated on top of the QD-containing SiO2 layer, and the resin was cured to act as a protecting layer. The reflective sidewall structure minimized sidelight leakage. The fabrication of the QD-WLED is simple in preparation and compatible with traditional LED processes, which was the minimum size of the WLED chip-scale integrated package. InP/ZnS core-shell QDs were used as the converter in the WLED. A blue light-emitting diode with a flip-chip structure was used as the excitation source. The QD-WLED exhibited color temperatures from 5900 to 6400 K and Commission Internationale De L'Elcairage color coordinates from (0.315, 0.325) to (0.325, 0.317), under drive currents from 100 to 400 mA. The QD-WLED exhibited stable optoelectronic properties.

  4. Testing a Model of Planck-Scale Quantum Geometry With Broadband Correlation of Colocated 40m Interferometers

    International Nuclear Information System (INIS)

    McCuller, Lee Patrick

    2015-01-01

    The Holometer is designed to test for a Planck diffractive-scaling uncertainty in long-baseline position measurements due to an underlying noncommutative geometry normalized to relate Black hole entropy bounds of the Holographic principle to the now-finite number of position states. The experiment overlaps two independent 40 meter optical Michelson interferometers to detect the proposed uncertainty as a common broadband length fluctuation. 150 hours of instrument cross-correlation data are analyzed to test the prediction of a correlated noise magnitude of 7·10 -21 m/√Hz with an effective bandwidth of 750kHz. The interferometers each have a quantum-limited sensitivity of 2.5·10 -18 m/√Hz, but their correlation with a time-bandwidth product of 4·10 11 digs between the noise floors in search for the covarying geometric jitter. The data presents an exclusion of 5 standard deviations for the tested model. This exclusion is defended through analysis of the calibration methods for the instrument as well as further sub shot noise characterization of the optical systems to limit spurious background-correlations from undermining the signal.

  5. Quantum interference between two phonon paths and reduced heat transport in diamond lattice with atomic-scale planar defects

    Science.gov (United States)

    Kosevich, Yu. A.; Strelnikov, I. A.

    2018-02-01

    Destructive quantum interference between the waves propagating through laterally inhomogeneous layer can result in their total reflection, which in turn reduces energy flux carried by these waves. We consider the systems of Ge atoms, which fully or partly, in the chequer-wise order, fill a crystal plane in diamond-like Si lattice. We have revealed that a single type of the atomic defects, which are placed in identical positions in different unit cells in the defect crystal plane, can result in double transmission antiresonances of phonon wave packets. This new effect we relate with the complex structure of the diamond-like unit cell, which comprises two atoms in different positions and results in two distinct vibration resonances in two interfering phonon paths. We also consider the propagation of phonon wave packets in the superlatticies made of the defect planes, half-filled in the chequer-wise order with Ge atoms. We have revealed relatively broad phonon stop bands with center frequencies at the transmission antiresonances. We elaborate the equivalent analytical quasi-1D lattice model of the two phonon paths through the complex planar defect in the diamond-like lattice and describe the reduction of phonon heat transfer through the atomic-scale planar defects.

  6. Testing a Model of Planck-Scale Quantum Geometry With Broadband Correlation of Colocated 40m Interferometers

    Energy Technology Data Exchange (ETDEWEB)

    McCuller, Lee Patrick [Univ. of Chicago, IL (United States)

    2015-12-01

    The Holometer is designed to test for a Planck diffractive-scaling uncertainty in long-baseline position measurements due to an underlying noncommutative geometry normalized to relate Black hole entropy bounds of the Holographic principle to the now-finite number of position states. The experiment overlaps two independent 40 meter optical Michelson interferometers to detect the proposed uncertainty as a common broadband length fluctuation. 150 hours of instrument cross-correlation data are analyzed to test the prediction of a correlated noise magnitude of $7\\times10^{−21}$ m/$\\sqrt{\\rm Hz}$ with an effective bandwidth of 750kHz. The interferometers each have a quantum-limited sensitivity of $2.5\\times 10^{−18}$ m/$\\sqrt{\\rm Hz}$, but their correlation with a time-bandwidth product of $4\\times 10^{11}$ digs between the noise floors in search for the covarying geometric jitter. The data presents an exclusion of 5 standard deviations for the tested model. This exclusion is defended through analysis of the calibration methods for the instrument as well as further sub shot noise characterization of the optical systems to limit spurious background-correlations from undermining the signal.

  7. Spectral algorithms for multiple scale localized eigenfunctions in infinitely long, slightly bent quantum waveguides

    Science.gov (United States)

    Boyd, John P.; Amore, Paolo; Fernández, Francisco M.

    2018-03-01

    A "bent waveguide" in the sense used here is a small perturbation of a two-dimensional rectangular strip which is infinitely long in the down-channel direction and has a finite, constant width in the cross-channel coordinate. The goal is to calculate the smallest ("ground state") eigenvalue of the stationary Schrödinger equation which here is a two-dimensional Helmholtz equation, ψxx +ψyy + Eψ = 0 where E is the eigenvalue and homogeneous Dirichlet boundary conditions are imposed on the walls of the waveguide. Perturbation theory gives a good description when the "bending strength" parameter ɛ is small as described in our previous article (Amore et al., 2017) and other works cited therein. However, such series are asymptotic, and it is often impractical to calculate more than a handful of terms. It is therefore useful to develop numerical methods for the perturbed strip to cover intermediate ɛ where the perturbation series may be inaccurate and also to check the pertubation expansion when ɛ is small. The perturbation-induced change-in-eigenvalue, δ ≡ E(ɛ) - E(0) , is O(ɛ2) . We show that the computation becomes very challenging as ɛ → 0 because (i) the ground state eigenfunction varies on both O(1) and O(1 / ɛ) length scales and (ii) high accuracy is needed to compute several correct digits in δ, which is itself small compared to the eigenvalue E. The multiple length scales are not geographically separate, but rather are inextricably commingled in the neighborhood of the boundary deformation. We show that coordinate mapping and immersed boundary strategies both reduce the computational domain to the uniform strip, allowing application of pseudospectral methods on tensor product grids with tensor product basis functions. We compared different basis sets; Chebyshev polynomials are best in the cross-channel direction. However, sine functions generate rather accurate analytical approximations with just a single basis function. In the down

  8. Scaling of the polarization amplitude in quantum many-body systems in one dimension

    Science.gov (United States)

    Kobayashi, Ryohei; Nakagawa, Yuya O.; Fukusumi, Yoshiki; Oshikawa, Masaki

    2018-04-01

    Resta proposed a definition of the electric polarization in one-dimensional systems in terms of the ground-state expectation value of the large gauge transformation operator. Vanishing of the expectation value in the thermodynamic limit implies that the system is a conductor. We study Resta's polarization amplitude (expectation value) in the S =1 /2 XXZ chain and its several generalizations, in the gapless conducting Tomonaga-Luttinger liquid phase. We obtain an analytical expression in the lowest-order perturbation theory about the free fermion point (XY chain) and an exact result for the Haldane-Shastry model with long-range interactions. We also obtain numerical results, mostly using the exact diagonalization method. We find that the amplitude exhibits a power-law scaling in the system size (chain length) and vanishes in the thermodynamic limit. On the other hand, the exponent depends on the model even when the low-energy limit is described by the Tomonaga-Luttinger liquid with the same Luttinger parameter. We find that a change in the exponent occurs when the Umklapp term(s) are eliminated, suggesting the importance of the Umklapp terms.

  9. Gravitational-wave signatures of exotic compact objects and of quantum corrections at the horizon scale

    CERN Document Server

    Cardoso, Vitor; Macedo, Caio F. B.; Palenzuela, Carlos; Pani, Paolo

    2016-01-01

    Gravitational waves from binary coalescences provide one of the cleanest signatures of the nature of compact objects. It has been recently argued that the post-merger ringdown waveform of exotic ultracompact objects is initially identical to that of a black-hole, and that putative corrections at the horizon scale will appear as secondary pulses after the main burst of radiation. Here we extend this analysis in three important directions: (i)~we show that this result applies to a large class of exotic compact objects with a photon sphere for generic orbits in the test-particle limit; (ii)~we investigate the late-time ringdown in more detail, showing that it is universally characterized by a modulated and distorted train of "echoes" of the modes of vibration associated with the photon sphere; (iii)~we study for the first time equal-mass, head-on collisions of two ultracompact boson stars and compare their gravitational-wave signal to that produced by a pair of black-holes. If the initial objects are compact eno...

  10. Nano-scale study of phase separation in ferrite of long term thermally aged Mo-bearing duplex stainless steels - Atom probe tomography and Monte Carlo simulation

    International Nuclear Information System (INIS)

    Pareige, C.; Emo, J.; Pareige, P.; Saillet, S.; Domain, C.

    2015-01-01

    Duplex stainless steels (DSS), used in primary circuit of Pressurised Water Reactor (PWR), are prone to thermal ageing at service temperature, typically between 286 and 323 C. degrees. This ageing is due to the ferrite decomposition via two kinds of phase transformations: spinodal decomposition into Fe rich α zones and Cr rich α' zones and precipitation of G-phase enriched in Ni, Si, Mn and Mo. It has been shown by atom probe tomography (APT) that the G-phase particles form at the interface between α and α' regions thereby demonstrating that α-α' decomposition and G-phase precipitation are highly dependent. The synergy between the two decomposition processes should be related to both the thermodynamics of the system and the diffusion mechanisms active during ageing. This can be studied by atomistic kinetic Monte Carlo (AKMC) with a model that can reproduce the phase transformations which take place in ferrite of duplex stainless steels. This paper presents the first simulations of the kinetics of spinodal decomposition and G-phase precipitation occurring in ferrite of duplex stainless steels. The kinetics was simulated using a simple but effective atomic kinetic Monte Carlo model in a ternary alloy. The simulations reproduced the α/α' spinodal structure with precipitates at the α/α' interface. The comparison of simulated results with experiments shows that the simulations quantitatively reproduce the kinetics of phase transformation and the synergy observed experimentally between the spinodal decomposition and G-phase precipitation: the time evolution of the wavelength of the spinodal decomposition and the radius of G-phase precipitates were quantitatively reproduced. The simulations endorse the assumption that G-phase precipitation mainly results from the rejection of G-formers from α and α' domains. By following the vacancy pathway during simulation, we show that coarsening of the G-phase precipitates must proceed via

  11. Quantum Heterogeneous Computing for Satellite Positioning Optimization

    Science.gov (United States)

    Bass, G.; Kumar, V.; Dulny, J., III

    2016-12-01

    Hard optimization problems occur in many fields of academic study and practical situations. We present results in which quantum heterogeneous computing is used to solve a real-world optimization problem: satellite positioning. Optimization problems like this can scale very rapidly with problem size, and become unsolvable with traditional brute-force methods. Typically, such problems have been approximately solved with heuristic approaches; however, these methods can take a long time to calculate and are not guaranteed to find optimal solutions. Quantum computing offers the possibility of producing significant speed-up and improved solution quality. There are now commercially available quantum annealing (QA) devices that are designed to solve difficult optimization problems. These devices have 1000+ quantum bits, but they have significant hardware size and connectivity limitations. We present a novel heterogeneous computing stack that combines QA and classical machine learning and allows the use of QA on problems larger than the quantum hardware could solve in isolation. We begin by analyzing the satellite positioning problem with a heuristic solver, the genetic algorithm. The classical computer's comparatively large available memory can explore the full problem space and converge to a solution relatively close to the true optimum. The QA device can then evolve directly to the optimal solution within this more limited space. Preliminary experiments, using the Quantum Monte Carlo (QMC) algorithm to simulate QA hardware, have produced promising results. Working with problem instances with known global minima, we find a solution within 8% in a matter of seconds, and within 5% in a few minutes. Future studies include replacing QMC with commercially available quantum hardware and exploring more problem sets and model parameters. Our results have important implications for how heterogeneous quantum computing can be used to solve difficult optimization problems in any

  12. Quantum Dots

    Science.gov (United States)

    Tartakovskii, Alexander

    2012-07-01

    Part I. Nanostructure Design and Structural Properties of Epitaxially Grown Quantum Dots and Nanowires: 1. Growth of III/V semiconductor quantum dots C. Schneider, S. Hofling and A. Forchel; 2. Single semiconductor quantum dots in nanowires: growth, optics, and devices M. E. Reimer, N. Akopian, M. Barkelid, G. Bulgarini, R. Heeres, M. Hocevar, B. J. Witek, E. Bakkers and V. Zwiller; 3. Atomic scale analysis of self-assembled quantum dots by cross-sectional scanning tunneling microscopy and atom probe tomography J. G. Keizer and P. M. Koenraad; Part II. Manipulation of Individual Quantum States in Quantum Dots Using Optical Techniques: 4. Studies of the hole spin in self-assembled quantum dots using optical techniques B. D. Gerardot and R. J. Warburton; 5. Resonance fluorescence from a single quantum dot A. N. Vamivakas, C. Matthiesen, Y. Zhao, C.-Y. Lu and M. Atature; 6. Coherent control of quantum dot excitons using ultra-fast optical techniques A. J. Ramsay and A. M. Fox; 7. Optical probing of holes in quantum dot molecules: structure, symmetry, and spin M. F. Doty and J. I. Climente; Part III. Optical Properties of Quantum Dots in Photonic Cavities and Plasmon-Coupled Dots: 8. Deterministic light-matter coupling using single quantum dots P. Senellart; 9. Quantum dots in photonic crystal cavities A. Faraon, D. Englund, I. Fushman, A. Majumdar and J. Vukovic; 10. Photon statistics in quantum dot micropillar emission M. Asmann and M. Bayer; 11. Nanoplasmonics with colloidal quantum dots V. Temnov and U. Woggon; Part IV. Quantum Dot Nano-Laboratory: Magnetic Ions and Nuclear Spins in a Dot: 12. Dynamics and optical control of an individual Mn spin in a quantum dot L. Besombes, C. Le Gall, H. Boukari and H. Mariette; 13. Optical spectroscopy of InAs/GaAs quantum dots doped with a single Mn atom O. Krebs and A. Lemaitre; 14. Nuclear spin effects in quantum dot optics B. Urbaszek, B. Eble, T. Amand and X. Marie; Part V. Electron Transport in Quantum Dots Fabricated by

  13. Investigation of resistance switching in SiO x RRAM cells using a 3D multi-scale kinetic Monte Carlo simulator

    Science.gov (United States)

    Sadi, Toufik; Mehonic, Adnan; Montesi, Luca; Buckwell, Mark; Kenyon, Anthony; Asenov, Asen

    2018-02-01

    We employ an advanced three-dimensional (3D) electro-thermal simulator to explore the physics and potential of oxide-based resistive random-access memory (RRAM) cells. The physical simulation model has been developed recently, and couples a kinetic Monte Carlo study of electron and ionic transport to the self-heating phenomenon while accounting carefully for the physics of vacancy generation and recombination, and trapping mechanisms. The simulation framework successfully captures resistance switching, including the electroforming, set and reset processes, by modeling the dynamics of conductive filaments in the 3D space. This work focuses on the promising yet less studied RRAM structures based on silicon-rich silica (SiO x ) RRAMs. We explain the intrinsic nature of resistance switching of the SiO x layer, analyze the effect of self-heating on device performance, highlight the role of the initial vacancy distributions acting as precursors for switching, and also stress the importance of using 3D physics-based models to capture accurately the switching processes. The simulation work is backed by experimental studies. The simulator is useful for improving our understanding of the little-known physics of SiO x resistive memory devices, as well as other oxide-based RRAM systems (e.g. transition metal oxide RRAMs), offering design and optimization capabilities with regard to the reliability and variability of memory cells.

  14. Investigation of resistance switching in SiO x RRAM cells using a 3D multi-scale kinetic Monte Carlo simulator.

    Science.gov (United States)

    Sadi, Toufik; Mehonic, Adnan; Montesi, Luca; Buckwell, Mark; Kenyon, Anthony; Asenov, Asen

    2018-02-28

    We employ an advanced three-dimensional (3D) electro-thermal simulator to explore the physics and potential of oxide-based resistive random-access memory (RRAM) cells. The physical simulation model has been developed recently, and couples a kinetic Monte Carlo study of electron and ionic transport to the self-heating phenomenon while accounting carefully for the physics of vacancy generation and recombination, and trapping mechanisms. The simulation framework successfully captures resistance switching, including the electroforming, set and reset processes, by modeling the dynamics of conductive filaments in the 3D space. This work focuses on the promising yet less studied RRAM structures based on silicon-rich silica (SiO x ) RRAMs. We explain the intrinsic nature of resistance switching of the SiO x layer, analyze the effect of self-heating on device performance, highlight the role of the initial vacancy distributions acting as precursors for switching, and also stress the importance of using 3D physics-based models to capture accurately the switching processes. The simulation work is backed by experimental studies. The simulator is useful for improving our understanding of the little-known physics of SiO x resistive memory devices, as well as other oxide-based RRAM systems (e.g. transition metal oxide RRAMs), offering design and optimization capabilities with regard to the reliability and variability of memory cells.

  15. 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

  16. Benford analysis of quantum critical phenomena: First digit provides high finite-size scaling exponent while first two and further are not much better

    Science.gov (United States)

    Bera, Anindita; Mishra, Utkarsh; Singha Roy, Sudipto; Biswas, Anindya; Sen(De), Aditi; Sen, Ujjwal

    2018-06-01

    Benford's law is an empirical edict stating that the lower digits appear more often than higher ones as the first few significant digits in statistics of natural phenomena and mathematical tables. A marked proportion of such analyses is restricted to the first significant digit. We employ violation of Benford's law, up to the first four significant digits, for investigating magnetization and correlation data of paradigmatic quantum many-body systems to detect cooperative phenomena, focusing on the finite-size scaling exponents thereof. We find that for the transverse field quantum XY model, behavior of the very first significant digit of an observable, at an arbitrary point of the parameter space, is enough to capture the quantum phase transition in the model with a relatively high scaling exponent. A higher number of significant digits do not provide an appreciable further advantage, in particular, in terms of an increase in scaling exponents. Since the first significant digit of a physical quantity is relatively simple to obtain in experiments, the results have potential implications for laboratory observations in noisy environments.

  17. Scaling gross ecosystem production at Harvard Forest with remote sensing: a comparison of estimates from a constrained quantum-use efficiency model and eddy correlation

    International Nuclear Information System (INIS)

    Waring, R.H.; Law, B.E.; Goulden, M.L.; Bassow, S.L.; McCreight, R.W.; Wofsy, S.C.; Bazzaz, F.A.

    1995-01-01

    Two independent methods of estimating gross ecosystem production (GEP) were compared over a period of 2 years at monthly integrals for a mixed forest of conifers and deciduous hardwoods at Harvard Forest in central Massachusetts. Continuous eddy flux measurements of net ecosystem exchange (NEE) provided one estimate of GEP by taking day to night temperature differences into account to estimate autotrophic and heterotrophic respiration. GEP was also estimated with a quantum efficiency model based on measurements of maximum quantum efficiency (Qmax), seasonal variation in canopy phenology and chlorophyll content, incident PAR, and the constraints of freezing temperatures and vapour pressure deficits on stomatal conductance. Quantum efficiency model estimates of GEP and those derived from eddy flux measurements compared well at monthly integrals over two consecutive years (R 2 = 0–98). Remotely sensed data were acquired seasonally with an ultralight aircraft to provide a means of scaling the leaf area and leaf pigmentation changes that affected the light absorption of photosynthetically active radiation to larger areas. A linear correlation between chlorophyll concentrations in the upper canopy leaves of four hardwood species and their quantum efficiencies (R 2 = 0–99) suggested that seasonal changes in quantum efficiency for the entire canopy can be quantified with remotely sensed indices of chlorophyll. Analysis of video data collected from the ultralight aircraft indicated that the fraction of conifer cover varied from < 7% near the instrument tower to about 25% for a larger sized area. At 25% conifer cover, the quantum efficiency model predicted an increase in the estimate of annual GEP of < 5% because unfavourable environmental conditions limited conifer photosynthesis in much of the non-growing season when hardwoods lacked leaves

  18. Exploring Monte Carlo methods

    CERN Document Server

    Dunn, William L

    2012-01-01

    Exploring Monte Carlo Methods is a basic text that describes the numerical methods that have come to be known as "Monte Carlo." The book treats the subject generically through the first eight chapters and, thus, should be of use to anyone who wants to learn to use Monte Carlo. The next two chapters focus on applications in nuclear engineering, which are illustrative of uses in other fields. Five appendices are included, which provide useful information on probability distributions, general-purpose Monte Carlo codes for radiation transport, and other matters. The famous "Buffon's needle proble

  19. Monte Carlo methods

    Directory of Open Access Journals (Sweden)

    Bardenet Rémi

    2013-07-01

    Full Text Available Bayesian inference often requires integrating some function with respect to a posterior distribution. Monte Carlo methods are sampling algorithms that allow to compute these integrals numerically when they are not analytically tractable. We review here the basic principles and the most common Monte Carlo algorithms, among which rejection sampling, importance sampling and Monte Carlo Markov chain (MCMC methods. We give intuition on the theoretical justification of the algorithms as well as practical advice, trying to relate both. We discuss the application of Monte Carlo in experimental physics, and point to landmarks in the literature for the curious reader.

  20. Monte Carlo methods and applications in nuclear physics

    International Nuclear Information System (INIS)

    Carlson, J.

    1990-01-01

    Monte Carlo methods for studying few- and many-body quantum systems are introduced, with special emphasis given to their applications in nuclear physics. Variational and Green's function Monte Carlo methods are presented in some detail. The status of calculations of light nuclei is reviewed, including discussions of the three-nucleon-interaction, charge and magnetic form factors, the coulomb sum rule, and studies of low-energy radiative transitions. 58 refs., 12 figs

  1. Monte Carlo methods and applications in nuclear physics

    Energy Technology Data Exchange (ETDEWEB)

    Carlson, J.

    1990-01-01

    Monte Carlo methods for studying few- and many-body quantum systems are introduced, with special emphasis given to their applications in nuclear physics. Variational and Green's function Monte Carlo methods are presented in some detail. The status of calculations of light nuclei is reviewed, including discussions of the three-nucleon-interaction, charge and magnetic form factors, the coulomb sum rule, and studies of low-energy radiative transitions. 58 refs., 12 figs.

  2. Quantum lattice problems

    NARCIS (Netherlands)

    de Raedt, Hans; von der Linden, W.; Binder, K

    1995-01-01

    In this chapter we review methods currently used to perform Monte Carlo calculations for quantum lattice models. A detailed exposition is given of the formalism underlying the construction of the simulation algorithms. We discuss the fundamental and technical difficulties that are encountered and

  3. Quantum Mechanical Calculation of Noncovalent Interactions: A Large-Scale Evaluation of PMx, DFT, and SAPT Approaches.

    Science.gov (United States)

    Li, Amanda; Muddana, Hari S; Gilson, Michael K

    2014-04-08

    Quantum mechanical (QM) calculations of noncovalent interactions are uniquely useful as tools to test and improve molecular mechanics force fields and to model the forces involved in biomolecular binding and folding. Because the more computationally tractable QM methods necessarily include approximations, which risk degrading accuracy, it is essential to evaluate such methods by comparison with high-level reference calculations. Here, we use the extensive Benchmark Energy and Geometry Database (BEGDB) of CCSD(T)/CBS reference results to evaluate the accuracy and speed of widely used QM methods for over 1200 chemically varied gas-phase dimers. In particular, we study the semiempirical PM6 and PM7 methods; density functional theory (DFT) approaches B3LYP, B97-D, M062X, and ωB97X-D; and symmetry-adapted perturbation theory (SAPT) approach. For the PM6 and DFT methods, we also examine the effects of post hoc corrections for hydrogen bonding (PM6-DH+, PM6-DH2), halogen atoms (PM6-DH2X), and dispersion (DFT-D3 with zero and Becke-Johnson damping). Several orders of the SAPT expansion are also compared, ranging from SAPT0 up to SAPT2+3, where computationally feasible. We find that all DFT methods with dispersion corrections, as well as SAPT at orders above SAPT2, consistently provide dimer interaction energies within 1.0 kcal/mol RMSE across all systems. We also show that a linear scaling of the perturbative energy terms provided by the fast SAPT0 method yields similar high accuracy, at particularly low computational cost. The energies of all the dimer systems from the various QM approaches are included in the Supporting Information, as are the full SAPT2+(3) energy decomposition for a subset of over 1000 systems. The latter can be used to guide the parametrization of molecular mechanics force fields on a term-by-term basis.

  4. SU-E-T-256: Optimizing the Combination of Targeted Radionuclide Therapy Agents Using a Multi-Scale Patient-Specific Monte Carlo Dosimetry Platform

    International Nuclear Information System (INIS)

    Besemer, A; Bednarz, B; Titz, B; Grudzinski, J; Weichert, J; Hall, L

    2014-01-01

    Purpose: Combination targeted radionuclide therapy (TRT) is appealing because it can potentially exploit different mechanisms of action from multiple radionuclides as well as the variable dose rates due to the different radionuclide half-lives. The work describes the development of a multiobjective optimization algorithm to calculate the optimal ratio of radionuclide injection activities for delivery of combination TRT. Methods: The ‘diapeutic’ (diagnostic and therapeutic) agent, CLR1404, was used as a proof-of-principle compound in this work. Isosteric iodine substitution in CLR1404 creates a molecular imaging agent when labeled with I-124 or a targeted radiotherapeutic agent when labeled with I-125 or I-131. PET/CT images of high grade glioma patients were acquired at 4.5, 24, and 48 hours post injection of 124I-CLR1404. The therapeutic 131I-CLR1404 and 125ICLR1404 absorbed dose (AD) and biological effective dose (BED) were calculated for each patient using a patient-specific Monte Carlo dosimetry platform. The optimal ratio of injection activities for each radionuclide was calculated with a multi-objective optimization algorithm using the weighted sum method. Objective functions such as the tumor dose heterogeneity and the ratio of the normal tissue to tumor doses were minimized and the relative importance weights of each optimization function were varied. Results: For each optimization function, the program outputs a Pareto surface map representing all possible combinations of radionuclide injection activities so that values that minimize the objective function can be visualized. A Pareto surface map of the weighted sum given a set of user-specified importance weights is also displayed. Additionally, the ratio of optimal injection activities as a function of the all possible importance weights is generated so that the user can select the optimal ratio based on the desired weights. Conclusion: Multi-objective optimization of radionuclide injection activities

  5. Quantum physics

    International Nuclear Information System (INIS)

    Basdevant, J.L.; Dalibart, J.

    1997-01-01

    This pedagogical book gives an initiation to the principles and practice of quantum mechanics. A large part is devoted to experimental facts and to their analysis: concrete facts, phenomena and applications related to fundamental physics, elementary particles, astrophysics, high-technology, semi-conductors, micro-electronics and lasers. The book is divided in 22 chapters dealing with: quantum phenomena, wave function and Schroedinger equation, physical units and measurements, energy quantification of some simple systems, Hilbert space, Dirac formalism and quantum mechanics postulates, two-state systems and ammonia Maser principle, bands theory and crystals conductibility, commutation of observables, Stern and Gerlach experiment, approximation methods, kinetic momentum in quantum mechanics, first description of atoms, 1/2 spin formalism and magnetic resonance, Lagrangian, Hamiltonian and Lorentz force in quantum mechanics, addition of kinetic momenta and fine and hyper-fine structure of atomic lines, identical particle systems and Pauli principle, qualitative physics and scale of size of some microscopic and macroscopic phenomena, systems evolution, collisions and cross sections, invariance and conservation laws, quantum mechanics and astrophysics, and historical aspects of quantum mechanics. (J.S.)

  6. Monte Carlo: Basics

    OpenAIRE

    Murthy, K. P. N.

    2001-01-01

    An introduction to the basics of Monte Carlo is given. The topics covered include, sample space, events, probabilities, random variables, mean, variance, covariance, characteristic function, chebyshev inequality, law of large numbers, central limit theorem (stable distribution, Levy distribution), random numbers (generation and testing), random sampling techniques (inversion, rejection, sampling from a Gaussian, Metropolis sampling), analogue Monte Carlo and Importance sampling (exponential b...

  7. Ferromagnetic spin coupling as the origin of 0.7 anomaly in quantum point contacts.

    Science.gov (United States)

    Aryanpour, K; Han, J E

    2009-02-06

    We study one-dimensional itinerant electron models with ferromagnetic coupling to investigate the origin of the 0.7 anomaly in quantum point contacts. Linear conductance calculations from the quantum Monte Carlo technique for spin interactions of different spatial range suggest that 0.7(2e;{2}/h) anomaly results from a strong interaction of low-density conduction electrons to ferromagnetic fluctuations formed across the potential barrier. The conductance plateau appears due to the strong incoherent scattering at high temperature when the electron traversal time matches the time scale of dynamic ferromagnetic excitations.

  8. Exact Dynamics via Poisson Process: a unifying Monte Carlo paradigm

    Science.gov (United States)

    Gubernatis, James

    2014-03-01

    A common computational task is solving a set of ordinary differential equations (o.d.e.'s). A little known theorem says that the solution of any set of o.d.e.'s is exactly solved by the expectation value over a set of arbitary Poisson processes of a particular function of the elements of the matrix that defines the o.d.e.'s. The theorem thus provides a new starting point to develop real and imaginary-time continous-time solvers for quantum Monte Carlo algorithms, and several simple observations enable various quantum Monte Carlo techniques and variance reduction methods to transfer to a new context. I will state the theorem, note a transformation to a very simple computational scheme, and illustrate the use of some techniques from the directed-loop algorithm in context of the wavefunction Monte Carlo method that is used to solve the Lindblad master equation for the dynamics of open quantum systems. I will end by noting that as the theorem does not depend on the source of the o.d.e.'s coming from quantum mechanics, it also enables the transfer of continuous-time methods from quantum Monte Carlo to the simulation of various classical equations of motion heretofore only solved deterministically.

  9. Scales

    Science.gov (United States)

    Scales are a visible peeling or flaking of outer skin layers. These layers are called the stratum ... Scales may be caused by dry skin, certain inflammatory skin conditions, or infections. Examples of disorders that ...

  10. Quantum measurement and entanglement of spin quantum bits in diamond

    NARCIS (Netherlands)

    Pfaff, W.

    2013-01-01

    This thesis presents a set of experiments that explore the possible realisation of a macroscopic quantum network based on solid-state quantum bits. Such a quantum network would allow for studying quantum mechanics on large scales (meters, or even kilometers), and can open new possibilities for

  11. Quantum optics

    National Research Council Canada - National Science Library

    Agarwal, G. S

    2013-01-01

    .... Focusing on applications of quantum optics, the textbook covers recent developments such as engineering of quantum states, quantum optics on a chip, nano-mechanical mirrors, quantum entanglement...

  12. The iterative hopping expansion algorithm for Monte Carlo calculations with very light fermions

    International Nuclear Information System (INIS)

    Montvay, I.

    1985-03-01

    The number of numerical operations necessary for a Monte Carlo simulation with very light fermions (like u- and d-quarks in quantum chromodynamics) is estimated within the iterative hopping expansion method. (orig.)

  13. Monte Carlo study of superconductivity in the three-band Emery model

    International Nuclear Information System (INIS)

    Frick, M.; Pattnaik, P.C.; Morgenstern, I.; Newns, D.M.; von der Linden, W.

    1990-01-01

    We have examined the three-band Hubbard model for the copper oxide planes in high-temperature superconductors using the projector quantum Monte Carlo method. We find no evidence for s-wave superconductivity

  14. MORSE Monte Carlo code

    International Nuclear Information System (INIS)

    Cramer, S.N.

    1984-01-01

    The MORSE code is a large general-use multigroup Monte Carlo code system. Although no claims can be made regarding its superiority in either theoretical details or Monte Carlo techniques, MORSE has been, since its inception at ORNL in the late 1960s, the most widely used Monte Carlo radiation transport code. The principal reason for this popularity is that MORSE is relatively easy to use, independent of any installation or distribution center, and it can be easily customized to fit almost any specific need. Features of the MORSE code are described

  15. Quantum resonance of nanometre-scale metal-ZnO-metal structure and its application in sensors

    Directory of Open Access Journals (Sweden)

    Lijie Li

    2016-01-01

    Full Text Available Analysis of the thickness dependence of the potential profile of the metal-ZnO-metal (MZM structure has been conducted based on Poisson’s equation and Schottky theory. Quantum scattering theory is then used to calculate the transmission probability of an electron passing through the MZM structure. Results show that the quantum resonance (QR effect becomes pronounced when the thickness of the ZnO film reaches to around 6 nm. Strain induced piezopotentials are considered as biases to the MZM, which significantly changes the QR according to the analysis. This effect can be potentially employed as nanoscale strain sensors.

  16. Nanometer-scale monitoring of quantum-confined Stark effect and emission efficiency droop in multiple GaN/AlN quantum disks in nanowires

    Science.gov (United States)

    Zagonel, L. F.; Tizei, L. H. G.; Vitiello, G. Z.; Jacopin, G.; Rigutti, L.; Tchernycheva, M.; Julien, F. H.; Songmuang, R.; Ostasevicius, T.; de la Peña, F.; Ducati, C.; Midgley, P. A.; Kociak, M.

    2016-05-01

    We report on a detailed study of the intensity dependent optical properties of individual GaN/AlN quantum disks (QDisks) embedded into GaN nanowires (NW). The structural and optical properties of the QDisks were probed by high spatial resolution cathodoluminescence (CL) in a scanning transmission electron microscope (STEM). By exciting the QDisks with a nanometric electron beam at currents spanning over three orders of magnitude, strong nonlinearities (energy shifts) in the light emission are observed. In particular, we find that the amount of energy shift depends on the emission rate and on the QDisk morphology (size, position along the NW and shell thickness). For thick QDisks (>4 nm), the QDisk emission energy is observed to blueshift with the increase of the emission intensity. This is interpreted as a consequence of the increase of carriers density excited by the incident electron beam inside the QDisks, which screens the internal electric field and thus reduces the quantum confined Stark effect (QCSE) present in these QDisks. For thinner QDisks (energy shifts, marking the transition from unscreened to partially screened QCSE. From the threshold value we estimate the lifetime in the unscreened regime. These observations suggest that, counterintuitively, electrons of high energy can behave ultimately as single electron-hole pair generators. In addition, when we increase the current from 1 to 10 pA the light emission efficiency drops by more than one order of magnitude. This reduction of the emission efficiency is a manifestation of the "efficiency droop" as observed in nitride-based 2D light emitting diodes, a phenomenon tentatively attributed to the Auger effect.

  17. Application of the extreme value theory to beam loss estimates in the SPIRAL2 linac based on large scale Monte Carlo computations

    Directory of Open Access Journals (Sweden)

    R. Duperrier

    2006-04-01

    Full Text Available The influence of random perturbations of high intensity accelerator elements on the beam losses is considered. This paper presents the error sensitivity study which has been performed for the SPIRAL2 linac in order to define the tolerances for the construction. The proposed driver aims to accelerate a 5 mA deuteron beam up to 20   A MeV and a 1 mA ion beam for q/A=1/3 up to 14.5 A MeV. It is a continuous wave regime linac, designed for a maximum efficiency in the transmission of intense beams and a tunable energy. It consists in an injector (two   ECRs   sources+LEBTs with the possibility to inject from several sources+radio frequency quadrupole followed by a superconducting section based on an array of independently phased cavities where the transverse focalization is performed with warm quadrupoles. The correction scheme and the expected losses are described. The extreme value theory is used to estimate the expected beam losses. The described method couples large scale computations to obtain probability distribution functions. The bootstrap technique is used to provide confidence intervals associated to the beam loss predictions. With such a method, it is possible to measure the risk to loose a few watts in this high power linac (up to 200 kW.

  18. Testing a Fourier Accelerated Hybrid Monte Carlo Algorithm

    OpenAIRE

    Catterall, S.; Karamov, S.

    2001-01-01

    We describe a Fourier Accelerated Hybrid Monte Carlo algorithm suitable for dynamical fermion simulations of non-gauge models. We test the algorithm in supersymmetric quantum mechanics viewed as a one-dimensional Euclidean lattice field theory. We find dramatic reductions in the autocorrelation time of the algorithm in comparison to standard HMC.

  19. Entropic sampling in the path integral Monte Carlo method

    International Nuclear Information System (INIS)

    Vorontsov-Velyaminov, P N; Lyubartsev, A P

    2003-01-01

    We have extended the entropic sampling Monte Carlo method to the case of path integral representation of a quantum system. A two-dimensional density of states is introduced into path integral form of the quantum canonical partition function. Entropic sampling technique within the algorithm suggested recently by Wang and Landau (Wang F and Landau D P 2001 Phys. Rev. Lett. 86 2050) is then applied to calculate the corresponding entropy distribution. A three-dimensional quantum oscillator is considered as an example. Canonical distributions for a wide range of temperatures are obtained in a single simulation run, and exact data for the energy are reproduced

  20. Layered Architecture for Quantum Computing

    Directory of Open Access Journals (Sweden)

    N. Cody Jones

    2012-07-01

    Full Text Available We develop a layered quantum-computer architecture, which is a systematic framework for tackling the individual challenges of developing a quantum computer while constructing a cohesive device design. We discuss many of the prominent techniques for implementing circuit-model quantum computing and introduce several new methods, with an emphasis on employing surface-code quantum error correction. In doing so, we propose a new quantum-computer architecture based on optical control of quantum dots. The time scales of physical-hardware operations and logical, error-corrected quantum gates differ by several orders of magnitude. By dividing functionality into layers, we can design and analyze subsystems independently, demonstrating the value of our layered architectural approach. Using this concrete hardware platform, we provide resource analysis for executing fault-tolerant quantum algorithms for integer factoring and quantum simulation, finding that the quantum-dot architecture we study could solve such problems on the time scale of days.