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.

5 pages, 3 figures, accepted for publication in Physical Review B Rapid Communications

References in corpus (3)

• Continuum variational and diffusion quantum Monte Carlo calculations
• Jastrow correlation factor for atoms, molecules, and solids
• Joint density-functional theory for electronic structure of solvated systems

Cited by in corpus (4)

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• JDFTx: software for joint density-functional theory
• The importance of nonlinear fluid response in joint density-functional theory studies of battery systems
• Spicing up continuum solvation models with SaLSA: the spherically-averaged liquid susceptibility ansatz