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Path Integral Computation of Quantum Free Energy Differences Due to Alchemical Transformations Involving Mass and Potential

Pérez, Alejandro and von Lilienfeld, O. Anatole. (2011) Path Integral Computation of Quantum Free Energy Differences Due to Alchemical Transformations Involving Mass and Potential. Journal of Chemical Theory and Computation, 7 (8). pp. 2358-2369.

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Official URL: http://edoc.unibas.ch/43363/

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Abstract

Thermodynamic integration, perturbation theory, and λ-dynamics methods were applied to path integral molecular dynamics calculations to investigate free energy differences due to "alchemical" transformations. Several estimators were formulated to compute free energy differences in solvable model systems undergoing changes in mass and/or potential. Linear and nonlinear alchemical interpolations were used for the thermodynamic integration. We find improved convergence for the virial estimators, as well as for the thermodynamic integration over nonlinear interpolation paths. Numerical results for the perturbative treatment of changes in mass and electric field strength in model systems are presented. We used thermodynamic integration in ab initio path integral molecular dynamics to compute the quantum free energy difference of the isotope transformation in the Zundel cation. The performance of different free energy methods is discussed.
Faculties and Departments:05 Faculty of Science > Departement Chemie > Chemie > Physikalische Chemie (Lilienfeld)
UniBasel Contributors:von Lilienfeld, Anatole
Item Type:Article, refereed
Article Subtype:Research Article
Publisher:American Chemical Society
ISSN:1549-9618
e-ISSN:1549-9626
Note:Publication type according to Uni Basel Research Database: Journal article
Identification Number:
Last Modified:12 Apr 2017 12:39
Deposited On:20 Jun 2016 10:06

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