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

doi:10.1063/1.5087065

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

Kemian osasto

Tutkimustuotos: Artikkelijulkaisu › Artikkeli › Tieteellinen › vertaisarvioitu

Alkuperäiskieli	englanti
Artikkeli	174102
Lehti	Journal of Chemical Physics
Vuosikerta	150
Numero	17
Sivumäärä	8
ISSN	0021-9606
DOI - pysyväislinkit	https://doi.org/10.1063/1.5087065
Tila	Julkaistu - 7 toukok. 2019
OKM-julkaisutyyppi	A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä, vertaisarvioitu

Tieteenalat

116 Kemia

Pääsy asiakirjaan

10.1063/1.5087065Lisenssi: Määrittelemätön

1903.00611Hyväksytty kirjoittajan käsikirjoitus, 537 KBLisenssi: CC BY

Siteeraa tätä

Shahi, C., Bhattarai, P., Wagle, K., Santra, B., Schwalbe, S., Hahn, T., Kortus, J., Jackson, K. A., Peralta, J. E., Trepte, K., Lehtola, S., Nepal, N. K., Myneni, H., Neupane, B., Adhikari, S., Ruzsinszky, A., Yamamoto, Y., Baruah, T., Zope, R. R., & Perdew, J. P. (2019). Stretched or noded orbital densities and self-interaction correction in density functional theory. Journal of Chemical Physics, 150(17), Artikkeli 174102. https://doi.org/10.1063/1.5087065

@article{c9f43436476245bb969072554446bf98,

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 = may,

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, Vuosikerta 150, Nro 17, 174102. https://doi.org/10.1063/1.5087065

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

SN - 0021-9606

VL - 150

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 17

M1 - 174102

ER -