Journal article
The HANDE-QMC project: open-source stochastic quantum chemistry from the ground state up
Journal of chemical theory and computation : JCTC., Vol.15(3), pp.1728-1742
01/25/2019
DOI: 10.1021/acs.jctc.8b01217
Abstract
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.
Details
- Title: Subtitle
- The HANDE-QMC project: open-source stochastic quantum chemistry from the ground state up
- Creators
- James S SpencerNick S BluntSeonghoon ChoiJiří EtrychMaria-Andreea FilipW M C FoulkesR S T FranklinWill J HandleyFionn D MaloneVerena A NeufeldRoberto Di RemigioThomas W RogersCharles J C ScottJames J ShepherdWilliam A VigorJoseph WestonRuQing XuAlex J W Thom
- Resource Type
- Journal article
- Publication Details
- Journal of chemical theory and computation : JCTC., Vol.15(3), pp.1728-1742
- DOI
- 10.1021/acs.jctc.8b01217
- ISSN
- 1549-9618
- eISSN
- 1549-9626
- Publisher
- American Chemical Society (ACS)
- Grant note
- DOI: 10.13039/100006227, name: Lawrence Livermore National Laboratory, award: DE-AC52-07NA27344; DOI: 10.13039/501100000727, name: Trinity College, University of Cambridge; DOI: 10.13039/100008893, name: University of Iowa; DOI: 10.13039/100000015, name: U.S. Department of Energy, award: NA 0002911; DOI: 10.13039/501100000266, name: Engineering and Physical Sciences Research Council, award: EP/G036888/1, EP/K038141/1; DOI: 10.13039/501100000288, name: Royal Society, award: UF160398, UF110161; DOI: 10.13039/501100000761, name: Imperial College London; DOI: 10.13039/501100005416, name: Norges Forskningsr?d, award: 262695; DOI: 10.13039/501100004815, name: Isaac Newton Trust; DOI: 10.13039/501100000700, name: Royal Commission for the Exhibition of 1851; DOI: 10.13039/501100000622, name: Gonville and Caius College, University of Cambridge; DOI: 10.13039/501100004402, name: Thomas Young Centre, award: TYC-101; DOI: 10.13039/501100000653, name: Magdalene College, University of Cambridge; name: Swiss National Supercomputing Centre, award: s523
- Language
- English
- Date published
- 01/25/2019
- Academic Unit
- Chemistry
- Record Identifier
- 9984001233902771
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