Potential energy surfaces from Kohn-Sham potentials

Michael E. Mura; Peter J. Knowles; Christopher A. Reynolds

doi:10.1016/S0009-2614(96)01132-3

Potential energy surfaces from Kohn-Sham potentials

Michael E. Mura, Peter J. Knowles, Christopher A. Reynolds

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

4 Citations (Scopus)

Abstract

Numerical determination of the gradient of the potential energy surface from a given Kohn-Sham potential and density is investigated. The gradient is then integrated numerically in order to obtain energy differences. Satisfactory accuracy (better than 1 kJ mol^-1 for a bond dissociation energy) is obtainable using 20-30 integration points.

Original language	English
Pages (from-to)	533-538
Number of pages	6
Journal	Chemical Physics Letters
Volume	262
Issue number	5
DOIs	https://doi.org/10.1016/S0009-2614(96)01132-3
Publication status	Published - 22 Nov 1996
Externally published	Yes

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/S0009-2614(96)01132-3

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title = "Potential energy surfaces from Kohn-Sham potentials",

abstract = "Numerical determination of the gradient of the potential energy surface from a given Kohn-Sham potential and density is investigated. The gradient is then integrated numerically in order to obtain energy differences. Satisfactory accuracy (better than 1 kJ mol-1 for a bond dissociation energy) is obtainable using 20-30 integration points.",

author = "Mura, {Michael E.} and Knowles, {Peter J.} and Reynolds, {Christopher A.}",

year = "1996",

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doi = "10.1016/S0009-2614(96)01132-3",

language = "English",

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T1 - Potential energy surfaces from Kohn-Sham potentials

AU - Mura, Michael E.

AU - Knowles, Peter J.

AU - Reynolds, Christopher A.

PY - 1996/11/22

Y1 - 1996/11/22

N2 - Numerical determination of the gradient of the potential energy surface from a given Kohn-Sham potential and density is investigated. The gradient is then integrated numerically in order to obtain energy differences. Satisfactory accuracy (better than 1 kJ mol-1 for a bond dissociation energy) is obtainable using 20-30 integration points.

AB - Numerical determination of the gradient of the potential energy surface from a given Kohn-Sham potential and density is investigated. The gradient is then integrated numerically in order to obtain energy differences. Satisfactory accuracy (better than 1 kJ mol-1 for a bond dissociation energy) is obtainable using 20-30 integration points.

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U2 - 10.1016/S0009-2614(96)01132-3

DO - 10.1016/S0009-2614(96)01132-3

M3 - Article

AN - SCOPUS:0030598336

SN - 0009-2614

VL - 262

SP - 533

EP - 538

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 5

ER -

Potential energy surfaces from Kohn-Sham potentials

Abstract

ASJC Scopus subject areas

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