A unified electrostatic and cavitation model for firstprinciples molecular dynamics in solution
Abstract
The electrostatic continuum solvent model developed by Fattebert and Gygi is combined with a firstprinciples formulation of the cavitation energy based on a natural quantummechanical definition for the surface of a solute. Despite its simplicity, the cavitation contribution calculated by this approach is found to be in remarkable agreement with that obtained by more complex algorithms relying on a large set of parameters. The model allows for very efficient CarParrinello simulations of finite or extended systems in solution, and demonstrates a level of accuracy as good as that of established quantumchemistry continuum solvent methods. They apply this approach to the study of tetracyanoethylene dimers in dichloromethane, providing valuable structural and dynamical insights on the dimerization phenomenon.
 Authors:
 Publication Date:
 Research Org.:
 Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
 Sponsoring Org.:
 USDOE
 OSTI Identifier:
 888586
 Report Number(s):
 UCRLJRNL217141
TRN: US200618%%426
 DOE Contract Number:
 W7405ENG48
 Resource Type:
 Journal Article
 Resource Relation:
 Journal Name: The Journal of Chemical Physics; Journal Volume: 124
 Country of Publication:
 United States
 Language:
 English
 Subject:
 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; 99 GENERAL AND MISCELLANEOUS//MATHEMATICS, COMPUTING, AND INFORMATION SCIENCE; ACCURACY; ALGORITHMS; CAVITATION; DIMERIZATION; DIMERS; ELECTROSTATICS; METHYLENE CHLORIDE; SOLVENTS
Citation Formats
Scherlis, D A, Fattebert, J, Gygi, F, Cococcioni, M, and Marzari, N. A unified electrostatic and cavitation model for firstprinciples molecular dynamics in solution. United States: N. p., 2005.
Web.
Scherlis, D A, Fattebert, J, Gygi, F, Cococcioni, M, & Marzari, N. A unified electrostatic and cavitation model for firstprinciples molecular dynamics in solution. United States.
Scherlis, D A, Fattebert, J, Gygi, F, Cococcioni, M, and Marzari, N. Mon .
"A unified electrostatic and cavitation model for firstprinciples molecular dynamics in solution". United States.
doi:. https://www.osti.gov/servlets/purl/888586.
@article{osti_888586,
title = {A unified electrostatic and cavitation model for firstprinciples molecular dynamics in solution},
author = {Scherlis, D A and Fattebert, J and Gygi, F and Cococcioni, M and Marzari, N},
abstractNote = {The electrostatic continuum solvent model developed by Fattebert and Gygi is combined with a firstprinciples formulation of the cavitation energy based on a natural quantummechanical definition for the surface of a solute. Despite its simplicity, the cavitation contribution calculated by this approach is found to be in remarkable agreement with that obtained by more complex algorithms relying on a large set of parameters. The model allows for very efficient CarParrinello simulations of finite or extended systems in solution, and demonstrates a level of accuracy as good as that of established quantumchemistry continuum solvent methods. They apply this approach to the study of tetracyanoethylene dimers in dichloromethane, providing valuable structural and dynamical insights on the dimerization phenomenon.},
doi = {},
journal = {The Journal of Chemical Physics},
number = ,
volume = 124,
place = {United States},
year = {Mon Nov 14 00:00:00 EST 2005},
month = {Mon Nov 14 00:00:00 EST 2005}
}

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