Random batch algorithms for quantum Monte Carlo simulations

DOI10.4208/CICP.OA-2020-0168MaRDI QIDQ5162364zbMATH OpenFDO

Authors Xiantao Li, Shi Jin

Publication date 2 November 2021

Published in Communications in Computational Physics (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/2008.12990

zbMATH Keywords

Langevin equationquantum Monte Carlo methodrandom batch methods

Mathematics Subject Classification ID

Monte Carlo methods (65C05) Stochastic methods (Fokker-Planck, Langevin, etc.) applied to problems in time-dependent statistical mechanics (82C31) Monte Carlo methods applied to problems in statistical mechanics (82M31)

Abstract: Random batch algorithms are constructed for quantum Monte Carlo simulations. The main objective is to alleviate the computational cost associated with the calculations of two-body interactions, including the pairwise interactions in the potential energy, and the two-body terms in the Jastrow factor. In the framework of variational Monte Carlo methods, the random batch algorithm is constructed based on the over-damped Langevin dynamics, so that updating the position of each particle in an $N$-particle system only requires $mathcalO(1)$ operations, thus for each time step the computational cost for $N$ particles is reduced from $mathcalO(N^2)$ to $mathcalO(N)$. For diffusion Monte Carlo methods, the random batch algorithm uses an energy decomposition to avoid the computation of the total energy in the branching step. The effectiveness of the random batch method is demonstrated using a system of liquid ${}^4$He atoms interacting with a graphite surface.

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Cited in

(18)

• ``Worm algorithm in quantum Monte Carlo simulations
• Fast algorithms of bath calculations in simulations of quantum system-bath dynamics
• Random Batch Methods for Classical and Quantum Interacting Particle Systems and Statistical Samplings
• The Random Batch Method for N-Body Quantum Dynamics
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• QMCPACK

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