A fast doubly hybrid density functional method close to chemical accuracy using a local opposite spin ansatz

Igor Ying Zhang; Xin Xu; Yousung Jung; William A. Goddard

doi:10.1073/pnas.1115123108

A fast doubly hybrid density functional method close to chemical accuracy using a local opposite spin ansatz

Igor Ying Zhang
, Xin Xu
, Yousung Jung
, William A. Goddard

Fudan University
State Key Laboratory of Physical Chemistry of Solid Surfaces
Korea Advanced Institute of Science and Technology
California Institute of Technology

Résultats de recherche: Contribution à un journal › Article › Revue par des pairs

173 Citations (Scopus)

Résumé

We develop and validate the XYGJ-OS functional, based on the adiabatic connection formalism and Görling-Levy perturbation theory to second order and using the opposite-spin (OS) ansatz combined with locality of electron correlation. XYGJ-OS with local implementation scales as N ³ with an overall accuracy of 1.28 kcal/mol for thermochemistry, bond dissociation energies, reaction barrier heights, and nonbonded interactions, comparable to that of 1.06 kcal/mol for the accurate coupled-cluster based G3 method (scales as N ⁷) and much better than many popular density functional theory methods: B3LYP (4.98), PBE0 (4.36), and PBE (12.10).

langue originale	Anglais
Pages (de - à)	19896-19900
Nombre de pages	5
journal	Proceedings of the National Academy of Sciences of the United States of America
Volume	108
Numéro de publication	50
Les DOIs	https://doi.org/10.1073/pnas.1115123108
état	Publié - 13 déc. 2011
Modification externe	Oui

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10.1073/pnas.1115123108

Contient cette citation

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title = "A fast doubly hybrid density functional method close to chemical accuracy using a local opposite spin ansatz",

abstract = "We develop and validate the XYGJ-OS functional, based on the adiabatic connection formalism and G{\"o}rling-Levy perturbation theory to second order and using the opposite-spin (OS) ansatz combined with locality of electron correlation. XYGJ-OS with local implementation scales as N 3 with an overall accuracy of 1.28 kcal/mol for thermochemistry, bond dissociation energies, reaction barrier heights, and nonbonded interactions, comparable to that of 1.06 kcal/mol for the accurate coupled-cluster based G3 method (scales as N 7) and much better than many popular density functional theory methods: B3LYP (4.98), PBE0 (4.36), and PBE (12.10).",

keywords = "ACM, DHDF, GGA, LDA, MAD",

author = "Zhang, \{Igor Ying\} and Xin Xu and Yousung Jung and Goddard, \{William A.\}",

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doi = "10.1073/pnas.1115123108",

language = "English",

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A fast doubly hybrid density functional method close to chemical accuracy using a local opposite spin ansatz. / Zhang, Igor Ying; Xu, Xin; Jung, Yousung et al.
Dans: Proceedings of the National Academy of Sciences of the United States of America, Vol 108, Numéro 50, 13.12.2011, p. 19896-19900.

Résultats de recherche: Contribution à un journal › Article › Revue par des pairs

TY - JOUR

T1 - A fast doubly hybrid density functional method close to chemical accuracy using a local opposite spin ansatz

AU - Zhang, Igor Ying

AU - Xu, Xin

AU - Jung, Yousung

AU - Goddard, William A.

PY - 2011/12/13

Y1 - 2011/12/13

N2 - We develop and validate the XYGJ-OS functional, based on the adiabatic connection formalism and Görling-Levy perturbation theory to second order and using the opposite-spin (OS) ansatz combined with locality of electron correlation. XYGJ-OS with local implementation scales as N 3 with an overall accuracy of 1.28 kcal/mol for thermochemistry, bond dissociation energies, reaction barrier heights, and nonbonded interactions, comparable to that of 1.06 kcal/mol for the accurate coupled-cluster based G3 method (scales as N 7) and much better than many popular density functional theory methods: B3LYP (4.98), PBE0 (4.36), and PBE (12.10).

AB - We develop and validate the XYGJ-OS functional, based on the adiabatic connection formalism and Görling-Levy perturbation theory to second order and using the opposite-spin (OS) ansatz combined with locality of electron correlation. XYGJ-OS with local implementation scales as N 3 with an overall accuracy of 1.28 kcal/mol for thermochemistry, bond dissociation energies, reaction barrier heights, and nonbonded interactions, comparable to that of 1.06 kcal/mol for the accurate coupled-cluster based G3 method (scales as N 7) and much better than many popular density functional theory methods: B3LYP (4.98), PBE0 (4.36), and PBE (12.10).

KW - ACM

KW - DHDF

KW - GGA

KW - LDA

KW - MAD

U2 - 10.1073/pnas.1115123108

DO - 10.1073/pnas.1115123108

M3 - Article

AN - SCOPUS:84055200893

SN - 0027-8424

VL - 108

SP - 19896

EP - 19900

JO - Proceedings of the National Academy of Sciences of the United States of America

JF - Proceedings of the National Academy of Sciences of the United States of America

IS - 50

ER -

A fast doubly hybrid density functional method close to chemical accuracy using a local opposite spin ansatz

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