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• W2024457635 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." @default.
• W2024457635 created "2016-06-24" @default.
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• W2024457635 date "2012-05-08" @default.
• W2024457635 modified "2023-10-14" @default.
• W2024457635 title "Framework for solvation in quantum Monte Carlo" @default.
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• W2024457635 doi "https://doi.org/10.1103/physrevb.85.201102" @default.
• W2024457635 hasPublicationYear "2012" @default.
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