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Title: Charged-cell periodic DFT simulations via an impurity model based on density embedding: Application to the ionization potential of liquid water

Authors:
 [1]; ORCiD logo [2];  [3]; ORCiD logo [3]
  1. Department of Chemistry, Rutgers University, Newark New Jersey, Theoretische Organische Chemie, Organisch-Chemisches Institut and Center for Multiscale Theory and Computation (CMTC), Westfälische Wilhelms-Universität Münster Corrensstrae 40, 48149, Münster Germany
  2. Université de Lille, CNRS, UMR 8523 - PhLAM - Physique des Lasers, Atomes et Molécules, Lille France
  3. Department of Chemistry, Rutgers University, Newark New Jersey
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1479563
Grant/Contract Number:  
SC0018343
Resource Type:
Journal Article: Publisher's Accepted Manuscript
Journal Name:
International Journal of Quantum Chemistry
Additional Journal Information:
Journal Name: International Journal of Quantum Chemistry Journal Volume: 119 Journal Issue: 1; Journal ID: ISSN 0020-7608
Publisher:
Wiley Blackwell (John Wiley & Sons)
Country of Publication:
United States
Language:
English

Citation Formats

Tölle, Johannes, Severo Pereira Gomes, André, Ramos, Pablo, and Pavanello, Michele. Charged-cell periodic DFT simulations via an impurity model based on density embedding: Application to the ionization potential of liquid water. United States: N. p., 2018. Web. doi:10.1002/qua.25801.
Tölle, Johannes, Severo Pereira Gomes, André, Ramos, Pablo, & Pavanello, Michele. Charged-cell periodic DFT simulations via an impurity model based on density embedding: Application to the ionization potential of liquid water. United States. doi:10.1002/qua.25801.
Tölle, Johannes, Severo Pereira Gomes, André, Ramos, Pablo, and Pavanello, Michele. Tue . "Charged-cell periodic DFT simulations via an impurity model based on density embedding: Application to the ionization potential of liquid water". United States. doi:10.1002/qua.25801.
@article{osti_1479563,
title = {Charged-cell periodic DFT simulations via an impurity model based on density embedding: Application to the ionization potential of liquid water},
author = {Tölle, Johannes and Severo Pereira Gomes, André and Ramos, Pablo and Pavanello, Michele},
abstractNote = {},
doi = {10.1002/qua.25801},
journal = {International Journal of Quantum Chemistry},
number = 1,
volume = 119,
place = {United States},
year = {Tue Oct 09 00:00:00 EDT 2018},
month = {Tue Oct 09 00:00:00 EDT 2018}
}

Journal Article:
Free Publicly Available Full Text
This content will become publicly available on October 9, 2019
Publisher's Accepted Manuscript

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Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Chemistry with ADF
journal, January 2001

  • te Velde, G.; Bickelhaupt, F. M.; Baerends, E. J.
  • Journal of Computational Chemistry, Vol. 22, Issue 9, p. 931-967
  • DOI: 10.1002/jcc.1056