Revised self-consistent continuum solvation in electronic-structure calculations

The Journal of Chemical Physics
Oliviero AndreussiNicola Marzari

Abstract

The solvation model proposed by Fattebert and Gygi [J. Comput. Chem. 23, 662 (2002)] and Scherlis et al. [J. Chem. Phys. 124, 074103 (2006)] is reformulated, overcoming some of the numerical limitations encountered and extending its range of applicability. We first recast the problem in terms of induced polarization charges that act as a direct mapping of the self-consistent continuum dielectric; this allows to define a functional form for the dielectric that is well behaved both in the high-density region of the nuclear charges and in the low-density region where the electronic wavefunctions decay into the solvent. Second, we outline an iterative procedure to solve the Poisson equation for the quantum fragment embedded in the solvent that does not require multigrid algorithms, is trivially parallel, and can be applied to any Bravais crystallographic system. Last, we capture some of the non-electrostatic or cavitation terms via a combined use of the quantum volume and quantum surface [M. Cococcioni, F. Mauri, G. Ceder, and N. Marzari, Phys. Rev. Lett. 94, 145501 (2005)] of the solute. The resulting self-consistent continuum solvation model provides a very effective and compact fit of computational and experimental data, whereby...Continue Reading

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Citations

Mar 5, 2014·The Journal of Chemical Physics·Kiran MathewRichard G Hennig
Dec 11, 2013·The Journal of Chemical Physics·C DupontN Marzari
Apr 17, 2014·The Journal of Chemical Physics·Ravishankar SundararamanT A Arias
Nov 10, 2014·The Journal of Chemical Physics·Alexander Held, Michael Walter
Oct 10, 2014·The Journal of Chemical Physics·Ravishankar SundararamanT A Arias
Jan 16, 2016·Journal of Chemical Theory and Computation·Miquel Garcia-Ratés, Nuria Lopez
Feb 2, 2016·The Journal of Chemical Physics·Mohammad Hossein Bani-HashemianJoost VandeVondele
Jan 10, 2016·The Journal of Chemical Physics·G FisicaroS Goedecker
Apr 5, 2016·Materials Science & Engineering. C, Materials for Biological Applications·Zeynep AytacTamer Uyar
Feb 16, 2015·The Journal of Chemical Physics·Ravishankar Sundararaman, William A Goddard
Feb 11, 2015·The Journal of Chemical Physics·Ravishankar SundararamanT A Arias
Oct 17, 2015·The Journal of Chemical Physics·Alain DelgadoCarlo Andrea Rozzi
Oct 3, 2015·The Journal of Chemical Physics·G La PennaF Stellato
May 2, 2016·The Journal of Chemical Physics·Filippo Lipparini, Benedetta Mennucci
Jan 24, 2015·The Journal of Chemical Physics·Iurii TimrovStefano Baroni
Jun 21, 2016·Journal of Chemical Theory and Computation·Stefan RingeKarsten Reuter
Aug 22, 2016·The Journal of Chemical Physics·Matthew M MontemoreJ Will Medlin
Jul 22, 2016·Journal of Chemical Theory and Computation·Iurii TimrovStefano Baroni
Aug 6, 2016·Journal of Chemical Theory and Computation·Marta RosaStefano Baroni
Sep 3, 2016·The Journal of Chemical Physics·Giovanni La PennaYuko Okamoto
Oct 27, 2016·The Journal of Chemical Physics·Jacek DziedzicChris-Kriton Skylaris
Mar 24, 2017·The Journal of Chemical Physics·Ravishankar SundararamanTomas A Arias
Jan 20, 2017·Physical Chemistry Chemical Physics : PCCP·Maria FumanalJuan J Novoa
May 4, 2017·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Satish Kumar Iyemperumal, N Aaron Deskins
Oct 30, 2015·Physical Chemistry Chemical Physics : PCCP·Yuan PingWilliam A Goddard Iii
May 8, 2015·Physical Chemistry Chemical Physics : PCCP·Stephan N SteinmannPhilippe Sautet
Nov 15, 2016·Physical Chemistry Chemical Physics : PCCP·Stephan N SteinmannCarine Michel
Jun 20, 2017·Journal of Chemical Theory and Computation·Giuseppe FisicaroStefan Goedecker
Sep 28, 2017·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Oliviero AndreussiStefano Baroni
Sep 20, 2018·Physical Chemistry Chemical Physics : PCCP·Francesco StellatoSilvia Morante
Jul 19, 2019·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Joseph A GauthierKaren Chan
Feb 29, 2020·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Arrigo CalzolariMarco Fornari
May 6, 2020·Physical Chemistry Chemical Physics : PCCP·Francesco Nattino, Nicola Marzari
Jul 13, 2019·Nature Communications·Xin-Jing ZhaoYuan-Zhi Tan
Dec 20, 2015·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Amanda S Barnard
Apr 16, 2018·The Journal of Chemical Physics·Ravishankar SundararamanKathleen A Schwarz
Feb 3, 2019·The Journal of Chemical Physics·Stephen E Weitzner, Ismaila Dabo
Feb 3, 2019·The Journal of Chemical Physics·Francesco NattinoOliviero Andreussi
Feb 3, 2019·The Journal of Chemical Physics·Christoph HilleHarald Oberhofer
Aug 3, 2019·The Journal of Chemical Physics·Quinn Campbell, Ismaila Dabo

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Methods Mentioned

BETA
NMR

Software Mentioned

GAUSSIAN
G03
hspace
Quantum ESPRESSO
PCM
SCCS
COSMOtherm
IEF
COSMO
G09

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