Framework for solvation in quantum Monte Carlo
Computational Physics
2015-06-04 v1 Chemical Physics
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.
Cite
@article{arxiv.1204.6330,
title = {Framework for solvation in quantum Monte Carlo},
author = {Kathleen A. Schwarz and Ravishankar Sundararaman and Kendra Letchworth-Weaver and Tomás A. Arias and Richard G. Hennig},
journal= {arXiv preprint arXiv:1204.6330},
year = {2015}
}
Comments
5 pages, 3 figures, accepted for publication in Physical Review B Rapid Communications