mVMC -- open-source software for many-variable variational Monte Carlo method

DOI10.1016/J.CPC.2018.08.014MaRDI QIDQ6159546OpenAlexWikidataFDO

Authors Takahiro Misawa, Satoshi Morita, Kazuyoshi Yoshimi, Mitsuaki Kawamura, Yuichi Motoyama, Kota Ido, Takahiro Ohgoe, Masatoshi Imada, Takeo Kato

Publication date 5 May 2023

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

Full work available at URL https://arxiv.org/abs/1711.11418

zbMATH Keywords

numerical linear algebravariational Monte Carlo methodlattice fermion models

Mathematics Subject Classification ID

Packaged methods for numerical algorithms (65Y15) Software, source code, etc. for problems pertaining to statistical mechanics (82-04)

Abstract: mVMC (many-variable Variational Monte Carlo) is an open-source software based on the variational Monte Carlo method applicable for a wide range of Hamiltonians for interacting fermion systems. In mVMC, we introduce more than ten thousands variational parameters and simultaneously optimize them by using the stochastic reconfiguration (SR) method. In this paper, we explain basics and user interfaces of mVMC. By using mVMC, users can perform the calculation by preparing only one input file of about ten lines for widely studied quantum lattice models, and can also perform it for general Hamiltonians by preparing several additional input files. We show the benchmark results of mVMC for the Hubbard model, the Heisenberg model, and the Kondo-lattice model. These benchmark results demonstrate that mVMC provides ground-state and low-energy-excited-state wave functions for interacting fermion systems with high accuracy.

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Cited in

(7)

• Optimized implementation for calculation and fast-update of Pfaffians installed to the open-source fermionic variational solver mVMC
• \texttt{carlomat\_4.0}, a new version of the general purpose Monte Carlo program
• RESPACK: an \textit{ab initio} tool for derivation of effective low-energy model of material
• TeNeS: tensor network solver for quantum lattice systems
• Autoregressive neural Slater-Jastrow ansatz for variational Monte Carlo simulation
• CPMC-lab: a Matlab package for constrained path Monte Carlo calculations
• A python program for the implementation of the \(\varGamma\)-method for Monte Carlo simulations

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