期刊
PHYSICAL REVIEW B
卷 85, 期 20, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.85.201102
关键词
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资金
- National Science Foundation
- [CAREER DMR-1056587]
- [DE-FG02-07ER46432]
- [DE-SC0001086]
- Direct For Mathematical & Physical Scien
- Division Of Materials Research [1542776] Funding Source: National Science Foundation
- Direct For Mathematical & Physical Scien
- Division Of Materials Research [1056587] Funding Source: National Science Foundation
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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