Stretched or noded orbital densities and self-interaction correction in density functional theory

Chandra Shahi, Puskar Bhattarai, Kamal Wagle, Biswajit Santra, Sebastian Schwalbe, Torsten Hahn, Jens Kortus, Koblar A. Jackson, Juan E. Peralta, Kai Trepte, Susi Lehtola, Niraj K. Nepal, Hemanadhan Myneni, Bimal Neupane, Santosh Adhikari, Adrienn Ruzsinszky, Yoh Yamamoto, Tunna Baruah, Rajendra R. Zope, John P. Perdew

Research output: Contribution to journalArticleScientificpeer-review

Original languageEnglish
Article number174102
JournalJournal of Chemical Physics
Volume150
Issue number17
Number of pages8
ISSN0021-9606
DOIs
Publication statusPublished - 7 May 2019
MoE publication typeA1 Journal article-refereed

Fields of Science

  • GENERALIZED GRADIENT APPROXIMATION
  • GAUSSIAN-BASIS SETS
  • EXCHANGE
  • SYSTEMS
  • ENERGY
  • ATOMS
  • MOLECULES
  • ACCURATE
  • NUMBER
  • 116 Chemical sciences

Cite this

Shahi, C., Bhattarai, P., Wagle, K., Santra, B., Schwalbe, S., Hahn, T., ... Perdew, J. P. (2019). Stretched or noded orbital densities and self-interaction correction in density functional theory. Journal of Chemical Physics, 150(17), [174102]. https://doi.org/10.1063/1.5087065
Shahi, Chandra ; Bhattarai, Puskar ; Wagle, Kamal ; Santra, Biswajit ; Schwalbe, Sebastian ; Hahn, Torsten ; Kortus, Jens ; Jackson, Koblar A. ; Peralta, Juan E. ; Trepte, Kai ; Lehtola, Susi ; Nepal, Niraj K. ; Myneni, Hemanadhan ; Neupane, Bimal ; Adhikari, Santosh ; Ruzsinszky, Adrienn ; Yamamoto, Yoh ; Baruah, Tunna ; Zope, Rajendra R. ; Perdew, John P. / Stretched or noded orbital densities and self-interaction correction in density functional theory. In: Journal of Chemical Physics. 2019 ; Vol. 150, No. 17.
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title = "Stretched or noded orbital densities and self-interaction correction in density functional theory",
keywords = "GENERALIZED GRADIENT APPROXIMATION, GAUSSIAN-BASIS SETS, EXCHANGE, SYSTEMS, ENERGY, ATOMS, MOLECULES, ACCURATE, NUMBER, 116 Chemical sciences",
author = "Chandra Shahi and Puskar Bhattarai and Kamal Wagle and Biswajit Santra and Sebastian Schwalbe and Torsten Hahn and Jens Kortus and Jackson, {Koblar A.} and Peralta, {Juan E.} and Kai Trepte and Susi Lehtola and Nepal, {Niraj K.} and Hemanadhan Myneni and Bimal Neupane and Santosh Adhikari and Adrienn Ruzsinszky and Yoh Yamamoto and Tunna Baruah and Zope, {Rajendra R.} and Perdew, {John P.}",
year = "2019",
month = "5",
day = "7",
doi = "10.1063/1.5087065",
language = "English",
volume = "150",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "AVS",
number = "17",

}

Shahi, C, Bhattarai, P, Wagle, K, Santra, B, Schwalbe, S, Hahn, T, Kortus, J, Jackson, KA, Peralta, JE, Trepte, K, Lehtola, S, Nepal, NK, Myneni, H, Neupane, B, Adhikari, S, Ruzsinszky, A, Yamamoto, Y, Baruah, T, Zope, RR & Perdew, JP 2019, 'Stretched or noded orbital densities and self-interaction correction in density functional theory' Journal of Chemical Physics, vol. 150, no. 17, 174102. https://doi.org/10.1063/1.5087065

Stretched or noded orbital densities and self-interaction correction in density functional theory. / Shahi, Chandra; Bhattarai, Puskar; Wagle, Kamal; Santra, Biswajit; Schwalbe, Sebastian; Hahn, Torsten; Kortus, Jens; Jackson, Koblar A.; Peralta, Juan E.; Trepte, Kai; Lehtola, Susi; Nepal, Niraj K.; Myneni, Hemanadhan; Neupane, Bimal; Adhikari, Santosh; Ruzsinszky, Adrienn; Yamamoto, Yoh; Baruah, Tunna; Zope, Rajendra R.; Perdew, John P.

In: Journal of Chemical Physics, Vol. 150, No. 17, 174102, 07.05.2019.

Research output: Contribution to journalArticleScientificpeer-review

TY - JOUR

T1 - Stretched or noded orbital densities and self-interaction correction in density functional theory

AU - Shahi, Chandra

AU - Bhattarai, Puskar

AU - Wagle, Kamal

AU - Santra, Biswajit

AU - Schwalbe, Sebastian

AU - Hahn, Torsten

AU - Kortus, Jens

AU - Jackson, Koblar A.

AU - Peralta, Juan E.

AU - Trepte, Kai

AU - Lehtola, Susi

AU - Nepal, Niraj K.

AU - Myneni, Hemanadhan

AU - Neupane, Bimal

AU - Adhikari, Santosh

AU - Ruzsinszky, Adrienn

AU - Yamamoto, Yoh

AU - Baruah, Tunna

AU - Zope, Rajendra R.

AU - Perdew, John P.

PY - 2019/5/7

Y1 - 2019/5/7

KW - GENERALIZED GRADIENT APPROXIMATION

KW - GAUSSIAN-BASIS SETS

KW - EXCHANGE

KW - SYSTEMS

KW - ENERGY

KW - ATOMS

KW - MOLECULES

KW - ACCURATE

KW - NUMBER

KW - 116 Chemical sciences

U2 - 10.1063/1.5087065

DO - 10.1063/1.5087065

M3 - Article

VL - 150

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 17

M1 - 174102

ER -