Imperial College London
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Matthew Foulkes

Faculty of Natural Sciences, Department of Physics

Professor of Physics
 
 
 
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Contact

 

wmc.foulkes Website

 
 
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Location

 

810Blackett LaboratorySouth Kensington Campus

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Summary

 

Publications

Citation

BibTex format

@article{Spencer:2019:10.1021/acs.jctc.8b01217,
author = {Spencer, JS and Blunt, NS and Choi, S and Etrych, J and Filip, M-A and Foulkes, WMC and Franklin, RST and Handley, WJ and Malone, FD and Neufeld, VA and Di, Remigio R and Rogers, TW and Scott, CJC and Shepherd, JJ and Vigor, WA and Weston, J and Xu, R and Thom, AJW},
doi = {10.1021/acs.jctc.8b01217},
journal = {Journal of Chemical Theory and Computation},
pages = {1728--1742},
title = {The HANDE-QMC project: open-source stochastic quantum chemistry from the ground state up},
url = {http://dx.doi.org/10.1021/acs.jctc.8b01217},
volume = {15},
year = {2019}
}
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RIS format (EndNote, RefMan)

TY  - JOUR
AB  - 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.
AU  - Spencer,JS
AU  - Blunt,NS
AU  - Choi,S
AU  - Etrych,J
AU  - Filip,M-A
AU  - Foulkes,WMC
AU  - Franklin,RST
AU  - Handley,WJ
AU  - Malone,FD
AU  - Neufeld,VA
AU  - Di,Remigio R
AU  - Rogers,TW
AU  - Scott,CJC
AU  - Shepherd,JJ
AU  - Vigor,WA
AU  - Weston,J
AU  - Xu,R
AU  - Thom,AJW
DO  - 10.1021/acs.jctc.8b01217
EP  - 1742
PY  - 2019///
SN  - 1549-9618
SP  - 1728
TI  - The HANDE-QMC project: open-source stochastic quantum chemistry from the ground state up
T2  - Journal of Chemical Theory and Computation
UR  - http://dx.doi.org/10.1021/acs.jctc.8b01217
UR  - http://hdl.handle.net/10044/1/66757
VL  - 15
ER  -
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