The HANDEQMC project: opensource stochastic quantum chemistry from the ground state up
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 last 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 HANDEQMC code, an opensource 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.
 Publication:

Journal of Chemical Theory and Computation
 Pub Date:
 January 2019
 DOI:
 10.1021/acs.jctc.8b01217
 arXiv:
 arXiv:1811.11679
 Bibcode:
 2019JCTC...15.1728S
 Keywords:

 Physics  Computational Physics;
 Physics  Computational Physics
 EPrint:
 doi:10.1021/acs.jctc.8b01217