An accurate density functional method for the study of magnetic properties: The PBE0 model

C. Adamo; M. Cossi; V. Barone

doi:10.1016/S0166-1280(99)00235-3

An accurate density functional method for the study of magnetic properties: The PBE0 model

C. Adamo
, M. Cossi
, V. Barone

Research output: Contribution to journal › Article › peer-review

Abstract

We analyze the quality of the magnetic properties computed by a parameter free density functional model (PBE0) obtained by combining the PBE generalized gradient functional with a predefinite amount of exact exchange. The results are, at the least, competitive with those delivered by the most reliable functionals including heavy parametrization. The way in which the functional is derived and the lack of empirical parameters fitted to specific properties make the PBE0 model a widely applicable method for both quantum chemistry and condensed matter physics.

Original language	English
Pages (from-to)	145-157
Number of pages	13
Journal	Journal of Molecular Structure: THEOCHEM
Volume	493
Issue number	1-3
DOIs	https://doi.org/10.1016/S0166-1280(99)00235-3
Publication status	Published - 15 Dec 1999
Externally published	Yes

Keywords

EPR hyperfine constants
Hybrid DFT/HF methods
NMR chemical shifts
PBE0 MODEL

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10.1016/S0166-1280(99)00235-3

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abstract = "We analyze the quality of the magnetic properties computed by a parameter free density functional model (PBE0) obtained by combining the PBE generalized gradient functional with a predefinite amount of exact exchange. The results are, at the least, competitive with those delivered by the most reliable functionals including heavy parametrization. The way in which the functional is derived and the lack of empirical parameters fitted to specific properties make the PBE0 model a widely applicable method for both quantum chemistry and condensed matter physics.",

keywords = "EPR hyperfine constants, Hybrid DFT/HF methods, NMR chemical shifts, PBE0 MODEL",

author = "C. Adamo and M. Cossi and V. Barone",

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AU - Cossi, M.

AU - Barone, V.

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Y1 - 1999/12/15

N2 - We analyze the quality of the magnetic properties computed by a parameter free density functional model (PBE0) obtained by combining the PBE generalized gradient functional with a predefinite amount of exact exchange. The results are, at the least, competitive with those delivered by the most reliable functionals including heavy parametrization. The way in which the functional is derived and the lack of empirical parameters fitted to specific properties make the PBE0 model a widely applicable method for both quantum chemistry and condensed matter physics.

AB - We analyze the quality of the magnetic properties computed by a parameter free density functional model (PBE0) obtained by combining the PBE generalized gradient functional with a predefinite amount of exact exchange. The results are, at the least, competitive with those delivered by the most reliable functionals including heavy parametrization. The way in which the functional is derived and the lack of empirical parameters fitted to specific properties make the PBE0 model a widely applicable method for both quantum chemistry and condensed matter physics.

KW - EPR hyperfine constants

KW - Hybrid DFT/HF methods

KW - NMR chemical shifts

KW - PBE0 MODEL

UR - https://www.scopus.com/pages/publications/0033572384

U2 - 10.1016/S0166-1280(99)00235-3

DO - 10.1016/S0166-1280(99)00235-3

M3 - Article

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EP - 157

JO - Journal of Molecular Structure: THEOCHEM

JF - Journal of Molecular Structure: THEOCHEM

IS - 1-3

ER -

An accurate density functional method for the study of magnetic properties: The PBE0 model

Abstract

Keywords

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