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research article

Self-consistent continuum solvation for optical absorption of complex molecular systems in solution

Timrov, Iurii  
•
Andreussi, Oliviero  
•
Biancardi, Alessandro
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2015
Journal Of Chemical Physics

We introduce a new method to compute the optical absorption spectra of complex molecular systems in solution, based on the Liouville approach to time-dependent density-functional perturbation theory and the revised self-consistent continuum solvation model. The former allows one to obtain the absorption spectrum over a whole wide frequency range, using a recently proposed Lanczos-based technique, or selected excitation energies, using the Casida equation, without having to ever compute any unoccupied molecular orbitals. The latter is conceptually similar to the polarizable continuum model and offers the further advantages of allowing an easy computation of atomic forces via the Hellmann-Feynman theorem and a ready implementation in periodic-boundary conditions. The new method has been implemented using pseudopotentials and plane-wave basis sets, benchmarked against polarizable continuum model calculations on 4-aminophthalimide, alizarin, and cyanin and made available through the QUANTUM ESPRESSO distribution of open-source codes. (c) 2015 AIP Publishing LLC.

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Type
research article
DOI
10.1063/1.4905604
Web of Science ID

WOS:000348302900011

Author(s)
Timrov, Iurii  
Andreussi, Oliviero  
Biancardi, Alessandro
Marzari, Nicola  
Baroni, Stefano
Date Issued

2015

Publisher

Amer Inst Physics

Published in
Journal Of Chemical Physics
Volume

142

Issue

3

Article Number

034111

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
THEOS  
Available on Infoscience
May 29, 2015
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/114712
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