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Framework for solvation in quantum Monte Carlo

Cornell Affiliated Author(s)

Author

K.A. Schwarz
R. Sundararaman
K. Letchworth-Weaver
Tomas Arias
R.G. Hennig

Abstract

Employing a classical density-functional description of liquid environments, we introduce a rigorous method for the diffusion quantum Monte Carlo calculation of free energies and thermodynamic averages of solvated systems that requires neither thermodynamic sampling nor explicit solvent electrons. We find that this method yields promising results and small convergence errors for a set of test molecules. It is implemented readily and is applicable to a range of challenges in condensed matter, including the study of transition states of molecular and surface reactions in liquid environments. © 2012 American Physical Society.

Date Published

Journal

Physical Review B - Condensed Matter and Materials Physics

Volume

85

Issue

20

URL

https://www.scopus.com/inward/record.uri?eid=2-s2.0-84861626662&doi=10.1103%2fPhysRevB.85.201102&partnerID=40&md5=8551b791ad4982bc8e7b4f458c98c440

DOI

10.1103/PhysRevB.85.201102

Group (Lab)

Tomas Arias Group

Funding Source

1542776
1056587

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