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Framework for solvation in quantum Monte Carlo

Kathleen A. Schwarz, Ravishankar Sundararaman, Kendra Letchworth-Weaver, T. A. Arias, and Richard G. Hennig
Phys. Rev. B 85, 201102(R) – Published 8 May 2012

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.

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  • Received 8 March 2012

DOI:https://doi.org/10.1103/PhysRevB.85.201102

©2012 American Physical Society

Authors & Affiliations

Kathleen A. Schwarz*

  • Department of Chemistry and Chemical Biology, Cornell University, Ithaca, New York 14853, USA

Ravishankar Sundararaman, Kendra Letchworth-Weaver, and T. A. Arias

  • Department of Physics, Cornell University, Ithaca, New York 14853, USA

Richard G. Hennig

  • Department of Materials Science, Cornell University, Ithaca, New York 14853, USA

  • *kas382@cornell.edu

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Vol. 85, Iss. 20 — 15 May 2012

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