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Title: A unified electrostatic and cavitation model for first-principles molecular dynamics in solution

Abstract

The electrostatic continuum solvent model developed by Fattebert and Gygi is combined with a first-principles formulation of the cavitation energy based on a natural quantum-mechanical 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 Car-Parrinello simulations of finite or extended systems in solution, and demonstrates a level of accuracy as good as that of established quantum-chemistry 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):
UCRL-JRNL-217141
TRN: US200618%%426
DOE Contract Number:  
W-7405-ENG-48
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 first-principles 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 first-principles 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 first-principles 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 first-principles 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 first-principles formulation of the cavitation energy based on a natural quantum-mechanical 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 Car-Parrinello simulations of finite or extended systems in solution, and demonstrates a level of accuracy as good as that of established quantum-chemistry 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}
}