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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:
Grant/Contract Number:
SC0018343
Type:
Publisher's Accepted Manuscript
Journal Name:
International Journal of Quantum Chemistry
Additional Journal Information:
Journal Name: International Journal of Quantum Chemistry; Journal ID: ISSN 0020-7608
Publisher:
Wiley Blackwell (John Wiley & Sons)
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
OSTI Identifier:
1479563

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., 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. 2018. "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 = ,
volume = ,
place = {United States},
year = {2018},
month = {10}
}

Works referenced in this record:

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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