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Title: Inertial extended-Lagrangian scheme for solving charge equilibration models

Abstract

The inertial EL/SCF method is developed to solve charge equilibration models for molecular dynamics, reducing the number of SCFs by 50–80% at each time step when compared to a conjugate gradient SCF solver and tested on diverse reactive systems.

Authors:
 [1]; ORCiD logo [1]
  1. Kenneth S. Pitzer Center for Theoretical Chemistry, University of California Berkeley, Berkeley, USA, Department of Chemistry
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1557374
Grant/Contract Number:  
Office of Advanced Scientific Computing Research; AC02-05CH11231
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Physical Chemistry Chemical Physics. PCCP (Print)
Additional Journal Information:
Journal Name: Physical Chemistry Chemical Physics. PCCP (Print) Journal Volume: 21 Journal Issue: 34; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry (RSC)
Country of Publication:
United Kingdom
Language:
English

Citation Formats

Leven, Itai, and Head-Gordon, Teresa. Inertial extended-Lagrangian scheme for solving charge equilibration models. United Kingdom: N. p., 2019. Web. doi:10.1039/C9CP02979F.
Leven, Itai, & Head-Gordon, Teresa. Inertial extended-Lagrangian scheme for solving charge equilibration models. United Kingdom. doi:10.1039/C9CP02979F.
Leven, Itai, and Head-Gordon, Teresa. Wed . "Inertial extended-Lagrangian scheme for solving charge equilibration models". United Kingdom. doi:10.1039/C9CP02979F.
@article{osti_1557374,
title = {Inertial extended-Lagrangian scheme for solving charge equilibration models},
author = {Leven, Itai and Head-Gordon, Teresa},
abstractNote = {The inertial EL/SCF method is developed to solve charge equilibration models for molecular dynamics, reducing the number of SCFs by 50–80% at each time step when compared to a conjugate gradient SCF solver and tested on diverse reactive systems.},
doi = {10.1039/C9CP02979F},
journal = {Physical Chemistry Chemical Physics. PCCP (Print)},
number = 34,
volume = 21,
place = {United Kingdom},
year = {2019},
month = {8}
}

Journal Article:
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This content will become publicly available on August 9, 2020
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