On a full Monte Carlo approach to quantum mechanics

被引:6
|
作者
Sellier, J. M. [1 ]
Dimov, I. [1 ]
机构
[1] Bulgarian Acad Sci, IICT, Acad G Bonchev Str 25A, BU-1113 Sofia, Bulgaria
关键词
Quantum mechanics; Wigner Monte Carlo method; Signed particles; Importance sampling; Complexity; Curse of dimensionality; FUNCTION FORMALISM; WIGNER; SIMULATION; FORMULATION; TRANSPORT;
D O I
10.1016/j.physa.2016.07.002
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
The Monte Carlo approach to numerical problems has shown to be remarkably efficient in performing very large computational tasks since it is an embarrassingly parallel technique. Additionally, Monte Carlo methods are well known to keep performance and accuracy with the increase of dimensionality of a given problem, a rather counterintuitive peculiarity not shared by any known deterministic method. Motivated by these very peculiar and desirable computational features, in this work we depict a full Monte Carlo approach to the problem of simulating single- and many-body quantum systems by means of signed particles. In particular we introduce a stochastic technique, based on the strategy known as importance sampling, for the computation of the Wigner kernel which, so far, has represented the main bottleneck of this method (it is equivalent to the calculation of a multi-dimensional integral, a problem in which complexity is known to grow exponentially with the dimensions of the problem). The introduction of this stochastic technique for the kernel is twofold: firstly it reduces the complexity of a quantum many-body simulation from non-linear to linear, secondly it introduces an embarassingly parallel approach to this very demanding problem. To conclude, we perform concise but indicative numerical experiments which clearly illustrate how a full Monte Carlo approach to many-body quantum systems is not only possible but also advantageous. This paves the way towards practical time-dependent, first-principle simulations of relatively large quantum systems by means of affordable computational resources. (C) 2016 Elsevier B.V. All rights reserved.
引用
收藏
页码:45 / 62
页数:18
相关论文
共 50 条
  • [31] ZERO MONTE-CARLO ERROR OR QUANTUM-MECHANICS IS EASIER
    COLDWELL, RL
    [J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1977, : 215 - 222
  • [32] AN APPROACH FOR IMPROVED VARIATIONAL QUANTUM MONTE-CARLO
    SUN, ZW
    SOTO, MM
    BARNETT, RN
    LESTER, WA
    [J]. JOURNAL OF CHEMICAL PHYSICS, 1994, 101 (01): : 394 - 399
  • [33] Wigner Monte Carlo Approach to Quantum Transport in Nanodevices
    Dollfus, P.
    Querlioz, D.
    Saint-Martin, J.
    Do, V. -N.
    Bournel, A.
    [J]. SISPAD: 2008 INTERNATIONAL CONFERENCE ON SIMULATION OF SEMICONDUCTOR PROCESSES AND DEVICES, 2008, : 277 - 280
  • [34] Dissecting the hydrogen bond: A quantum Monte Carlo approach
    Sterpone, Fabio
    Spanu, Leonardo
    Ferraro, Luca
    Sorella, Sandro
    Guidoni, Leonardo
    [J]. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2008, 4 (09) : 1428 - 1434
  • [35] Ultrafast Quantum Mechanics/Molecular Mechanics Monte Carlo simulations using generalized multipole polarizabilities
    Janowski, Tomasz
    Wolinski, Krzysztof
    Pulay, Peter
    [J]. CHEMICAL PHYSICS LETTERS, 2012, 530 : 1 - 9
  • [36] Monte Carlo approach to phase transitions in quantum systems
    Kawashima, Naoki
    Kato, Yasuyuki
    [J]. INTERNATIONAL WORKSHOP ON STATISTICAL-MECHANICAL INFORMATICS 2008 (IW-SMI 2008), 2009, 143
  • [37] Quantum Monte Carlo approach process excited state
    Huang, HX
    Zeng, XB
    [J]. ACTA PHYSICO-CHIMICA SINICA, 2000, 16 (08) : 681 - 688
  • [38] Quantum Monte Carlo approach to the Holstein polaron problem
    Hohenadler, M
    Evertz, HG
    von der Linden, W
    [J]. PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 2005, 242 (07): : 1406 - 1413
  • [39] Understanding and improving the efficiency of full configuration interaction quantum Monte Carlo
    Vigor, W. A.
    Spencer, J. S.
    Bearpark, M. J.
    Thom, A. J. W.
    [J]. JOURNAL OF CHEMICAL PHYSICS, 2016, 144 (09):
  • [40] A deterministic alternative to the full configuration interaction quantum Monte Carlo method
    Tubman, Norm M.
    Lee, Joonho
    Takeshita, Tyler Y.
    Head-Gordon, Martin
    Whaley, K. Birgitta
    [J]. JOURNAL OF CHEMICAL PHYSICS, 2016, 145 (04):