Diffusion Monte Carlo using domains in configuration space

被引:0
|
作者
Assaraf, Roland [1 ]
Giner, Emmanuel [1 ]
Chilkuri, Vijay Gopal [2 ]
Loos, Pierre-Francois [2 ]
Scemama, Anthony [2 ]
Caffarel, Michel [2 ]
机构
[1] Sorbonne Univ, Lab Chim Theor, F-75052 Paris, France
[2] Univ Toulouse, Lab Chim & Phys Quant UMR5626, CNRS UPS, F-31062 Toulouse, France
基金
欧洲研究理事会; 欧盟地平线“2020”;
关键词
GROUND-STATE; TRANSITION; ALGORITHM;
D O I
10.1103/PhysRevB.107.035130
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
The sampling of the configuration space in diffusion Monte Carlo is done using walkers moving randomly. In a previous work on the Hubbard model [R. Assaraf, P. Azaria, M. Caffarel, and P. Lecheminant, Phys. Rev. B 60, 2299 (1999).], it was shown that the probability for a walker to stay a certain amount of time in the same state obeys a Poisson law and that the on-state dynamics can be integrated out exactly, leading to an effective dynamics connecting only different states. Here, we extend this idea to the general case of a walker trapped within domains of arbitrary shape and size. The equations of the resulting effective stochastic dynamics are derived. The larger the average (trapping) time spent by the walker within the domains, the greater the reduction in statistical fluctuations. A numerical application to the Hubbard model is presented. Although this work presents the method for (discrete) finite linear spaces, it can be generalized without fundamental difficulties to continuous configuration spaces.
引用
收藏
页数:14
相关论文
共 50 条
  • [1] COMMENT ON THE CONFIGURATION SPACE DIFFUSION CRITERION FOR OPTIMIZATION OF THE FORCE BIAS MONTE-CARLO METHOD
    DEVELYN, MP
    RICE, SA
    [J]. CHEMICAL PHYSICS LETTERS, 1981, 77 (03) : 630 - 633
  • [2] Excitation energies from diffusion Monte Carlo using selected configuration interaction nodes
    Scemama, Anthony
    Benali, Anouar
    Jacquemin, Denis
    Caffarel, Michel
    Loos, Pierre-Francois
    [J]. JOURNAL OF CHEMICAL PHYSICS, 2018, 149 (03):
  • [3] Monte Carlo simulations of photon diffusion in time and frequency domains
    Kuzmin, V. L.
    Valkov, A. Yu
    Oskirko, A. D.
    Zubkov, L. A.
    [J]. 2016 INTERNATIONAL CONFERENCE LASER OPTICS (LO), 2016,
  • [4] Using CIPSI Nodes in Diffusion Monte Carlo
    Caffarel, Michel
    Applencourt, Thomas
    Giner, Emmanuel
    Scemama, Anthony
    [J]. RECENT PROGRESS IN QUANTUM MONTE CARLO, 2016, 1234 : 15 - 46
  • [5] SPECIFIC DIFFUSION USING THE MONTE CARLO SIMULATION
    Murariu, G.
    Georgescu, L.
    Iticescu, C.
    Dobre, M.
    Gogoncea, V.
    [J]. JOURNAL OF ENVIRONMENTAL PROTECTION AND ECOLOGY, 2012, 13 (3A): : 2007 - 2012
  • [6] Nuclear pairing within a configuration-space Monte Carlo approach
    Lingle, Mark
    Volya, Alexander
    [J]. PHYSICAL REVIEW C, 2015, 91 (06):
  • [7] Energy Derivatives in Real-Space Diffusion Monte Carlo
    van Rhijn, Jesse
    Filippi, Claudia
    De Palo, Stefania
    Moroni, Saverio
    [J]. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2022, 18 (01) : 118 - 123
  • [8] Monte Carlo configuration interaction
    Greer, JC
    [J]. JOURNAL OF COMPUTATIONAL PHYSICS, 1998, 146 (01) : 181 - 202
  • [9] Diffusion Monte Carlo
    Mitas, L
    [J]. QUANTUM MONTE CARLO METHODS IN PHYSICS AND CHEMISTRY, 1999, 525 : 247 - 261
  • [10] Positronic molecule calculations using Monte Carlo configuration interaction
    Coe, Jeremy P.
    Paterson, Martin J.
    [J]. CHEMICAL PHYSICS LETTERS, 2016, 645 : 106 - 111