Complex Orbitals, Multiple Local Minima, and Symmetry Breaking in Perdew-Zunger Self-Interaction Corrected Density Functional Theory Calculations

Susi Lehtola; Martin Head-Gordon; Hannes Jonsson

doi:10.1021/acs.jctc.6b00347

Complex Orbitals, Multiple Local Minima, and Symmetry Breaking in Perdew-Zunger Self-Interaction Corrected Density Functional Theory Calculations

Susi Lehtola, Martin Head-Gordon, Hannes Jonsson

Tutkimustuotos: Artikkelijulkaisu › Artikkeli › Tieteellinen › vertaisarvioitu

Alkuperäiskieli	englanti
Lehti	Journal of Chemical Theory and Computation
Vuosikerta	12
Numero	7
Sivut	3195-3207
Sivumäärä	13
ISSN	1549-9618
DOI - pysyväislinkit	https://doi.org/10.1021/acs.jctc.6b00347
Tila	Julkaistu - heinäk. 2016
OKM-julkaisutyyppi	A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä, vertaisarvioitu

Pääsy asiakirjaan

10.1021/acs.jctc.6b00347

Muut tiedostot ja linkit

View record in Web of Science

Siteeraa tätä

@article{5cb1cda3bb0e4dd19d81623f62f2e6b0,

title = "Complex Orbitals, Multiple Local Minima, and Symmetry Breaking in Perdew-Zunger Self-Interaction Corrected Density Functional Theory Calculations",

keywords = "Generalized gradient approximation, Electronic-energy bands, Interaction error, Coupled-cluster, Ab-initio, Exchange, Accurate, Atoms, Thermochemistry, Localization",

author = "Susi Lehtola and Martin Head-Gordon and Hannes Jonsson",

year = "2016",

month = jul,

doi = "10.1021/acs.jctc.6b00347",

language = "English",

volume = "12",

pages = "3195--3207",

journal = "Journal of Chemical Theory and Computation",

issn = "1549-9618",

publisher = "American Chemical Society",

number = "7",

}

Complex Orbitals, Multiple Local Minima, and Symmetry Breaking in Perdew-Zunger Self-Interaction Corrected Density Functional Theory Calculations. / Lehtola, Susi; Head-Gordon, Martin; Jonsson, Hannes.
julkaisussa: Journal of Chemical Theory and Computation, Vuosikerta 12, Nro 7, 07.2016, s. 3195-3207.

Tutkimustuotos: Artikkelijulkaisu › Artikkeli › Tieteellinen › vertaisarvioitu

TY - JOUR

T1 - Complex Orbitals, Multiple Local Minima, and Symmetry Breaking in Perdew-Zunger Self-Interaction Corrected Density Functional Theory Calculations

AU - Lehtola, Susi

AU - Head-Gordon, Martin

AU - Jonsson, Hannes

PY - 2016/7

Y1 - 2016/7

KW - Generalized gradient approximation

KW - Electronic-energy bands

KW - Interaction error

KW - Coupled-cluster

KW - Ab-initio

KW - Exchange

KW - Accurate

KW - Atoms

KW - Thermochemistry

KW - Localization

UR - https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=uh_pure&SrcAuth=WosAPI&KeyUT=WOS:000379703800018&DestLinkType=FullRecord&DestApp=WOS

U2 - 10.1021/acs.jctc.6b00347

DO - 10.1021/acs.jctc.6b00347

M3 - Article

C2 - 27232582

SN - 1549-9618

VL - 12

SP - 3195

EP - 3207

JO - Journal of Chemical Theory and Computation

JF - Journal of Chemical Theory and Computation

IS - 7

ER -