Framework for solvation in quantum Monte Carlo
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
Research Area
Group (Lab)
Tomas Arias Group
Funding Source
1542776
1056587