Continuum variational and diffusion quantum Monte Carlo calculations

RJ Needs, MD Towler, ND Drummond… - Journal of Physics …, 2009 - iopscience.iop.org
This topical review describes the methodology of continuum variational and diffusion
quantum Monte Carlo calculations. These stochastic methods are based on many-body …

Applications of quantum Monte Carlo methods in condensed systems

J Kolorenč, L Mitas - Reports on Progress in Physics, 2011 - iopscience.iop.org
Abstract Quantum Monte Carlo methods represent a powerful and broadly applicable
computational tool for finding very accurate solutions of the stationary Schrödinger equation …

[图书][B] Quantum Monte Carlo approaches for correlated systems

F Becca, S Sorella - 2017 - books.google.com
Over the past several decades, computational approaches to studying strongly-interacting
systems have become increasingly varied and sophisticated. This book provides a …

Variational and diffusion quantum Monte Carlo calculations with the CASINO code

RJ Needs, MD Towler, ND Drummond… - The Journal of …, 2020 - pubs.aip.org
We present an overview of the variational and diffusion quantum Monte Carlo methods as
implemented in the casino program. We particularly focus on developments made in the last …

Towards the ground state of molecules via diffusion Monte Carlo on neural networks

W Ren, W Fu, X Wu, J Chen - Nature Communications, 2023 - nature.com
Abstract Diffusion Monte Carlo (DMC) based on fixed-node approximation has enjoyed
significant developments in the past decades and become one of the go-to methods when …

Neural-network quantum states for ultra-cold Fermi gases

J Kim, G Pescia, B Fore, J Nys, G Carleo… - Communications …, 2024 - nature.com
Ultra-cold Fermi gases exhibit a rich array of quantum mechanical properties, including the
transition from a fermionic superfluid Bardeen-Cooper-Schrieffer (BCS) state to a bosonic …

Accurate computation of quantum excited states with neural networks

D Pfau, S Axelrod, H Sutterud, I von Glehn, JS Spencer - Science, 2024 - science.org
We present an algorithm to estimate the excited states of a quantum system by variational
Monte Carlo, which has no free parameters and requires no orthogonalization of the states …

A new mean-field method suitable for strongly correlated electrons: Computationally facile antisymmetric products of nonorthogonal geminals

PA Limacher, PW Ayers, PA Johnson… - Journal of chemical …, 2013 - ACS Publications
We propose an approach to the electronic structure problem based on noninteracting
electron pairs that has similar computational cost to conventional methods based on …

Algorithm 923: Efficient numerical computation of the pfaffian for dense and banded skew-symmetric matrices

M Wimmer - ACM Transactions on Mathematical Software (TOMS), 2012 - dl.acm.org
Computing the Pfaffian of a skew-symmetric matrix is a problem that arises in various fields
of physics. Both computing the Pfaffian and a related problem, computing the canonical form …

Noncovalent interactions by quantum Monte Carlo

M Dubecky, L Mitas, P Jurecka - Chemical Reviews, 2016 - ACS Publications
Quantum Monte Carlo (QMC) is a family of stochastic methods for solving quantum many-
body problems such as the stationary Schrödinger equation. The review introduces basic …