Challenges
Datasets
Workspaces
Papers
Discussions
Leaderboard
Log inSign up
Challenges
Datasets
Workspaces
Papers
Discussions
Leaderboard
Blog
Job Board
Q3AS

© 2026 Aqora Quantum S.A.S.

TermsPrivacyLegal Notice

Computational chemistry - reviews of current trends

Quantum Monte Carlo and Electronic Structure

R. N. Barnett, William A. Lester

Published May 1, 1997• 2 citations
Publisher
DOI
10.1142/9789812812148_0003

Related papers

Quantum Monte Carlo in Materials Science: Electronic Structure

William A. Lester

Bulletin of the American Physical Society•Mar 13, 2017•0 citations

Quantum Monte Carlo Results for Molecular Electronic Structure

Carl W. Greeff, R. N. Barnett, Willard R. Brown +2 more

APS•Mar 1, 1996•0 citations

Practical Aspects of Quantum Monte Carlo for the Electronic Structure of Molecules

Dmitry Yu. Zubarev, Brian M. Austin, William A. Lester

Springer eBooks•Jan 1, 2011•0 citations

Quantum Monte Carlo methods for electronic structure calculations

Svetlana Sokolova

•Jan 1, 1999•0 citations

Generalized pairing wave functions in electronic structure quantum Monte Carlo

Michal Bajdich, Luboš Mitáš, Kevin E. Schmidt

Bulletin of the American Physical Society•Mar 8, 2007•0 citations

The HANDE-QMC Project: Open-Source Stochastic Quantum Chemistry from the Ground State Up

James S. Spencer, Nick S. Blunt, Seonghoon Choi +15 more

Building on the success of Quantum Monte Carlo techniques such as diffusion Monte Carlo, alternative stochastic approaches to solve electronic structure problems have emerged over the past decade. The full configuration interaction quantum Monte Carlo (FCIQMC) method allows one to systematically approach the exact solution of such problems, for cases where very high accuracy is desired. The introduction of FCIQMC has subsequently led to the development of coupled cluster Monte Carlo (CCMC) and density matrix quantum Monte Carlo (DMQMC), allowing stochastic sampling of the coupled cluster wave function and the exact thermal density matrix, respectively. In this Article, we describe the HANDE-QMC code, an open-source implementation of FCIQMC, CCMC and DMQMC, including initiator and semistochastic adaptations. We describe our code and demonstrate its use on three example systems; a molecule (nitric oxide), a model solid (the uniform electron gas), and a real solid (diamond). An illustrative tutorial is also included.

arXiv:1811.11679•Journal of Chemical Theory and Computation•Jan 25, 2019•43 citations
Building on the success of Quantum Monte Carlo techniques such as diffusion Monte Carlo, alternative stochastic approaches to solve electronic structure problems have emerged over the past decade. The full configuration interaction quantum Monte Carlo (FCIQMC) method allows one to systematically approach the exact solution of such problems, for cases where very high accuracy is desired. The introduction of FCIQMC has subsequently led to the development of coupled cluster Monte Carlo (CCMC) and density matrix quantum Monte Carlo (DMQMC), allowing stochastic sampling of the coupled cluster wave function and the exact thermal density matrix, respectively. In this Article, we describe the HANDE-QMC code, an open-source implementation of FCIQMC, CCMC and DMQMC, including initiator and semistochastic adaptations. We describe our code and demonstrate its use on three example systems; a molecule (nitric oxide), a model solid (the uniform electron gas), and a real solid (diamond). An illustrative tutorial is also included.