Ab initio molecular dynamics simulated annealing at the generalized valence bond level. Application to a small nickel cluster

Bernd Hartke; Emily A. Carter

doi:10.1016/0009-2614(93)90103-8

Ab initio molecular dynamics simulated annealing at the generalized valence bond level. Application to a small nickel cluster

Bernd Hartke, Emily A. Carter

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

27 Scopus citations

Abstract

The feasibility of ab initio generalized valence bond molecular dynamics simulated annealing for applications to small systems of realistic complexity is demonstrated by the successful location of the global energy minimum on the potential energy surface of ²Ni₅, independent of the initial conditions.

Original language	English (US)
Pages (from-to)	324-328
Number of pages	5
Journal	Chemical Physics Letters
Volume	216
Issue number	3-6
DOIs	https://doi.org/10.1016/0009-2614(93)90103-8
State	Published - Dec 31 1993
Externally published	Yes

All Science Journal Classification (ASJC) codes

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/0009-2614(93)90103-8

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title = "Ab initio molecular dynamics simulated annealing at the generalized valence bond level. Application to a small nickel cluster",

abstract = "The feasibility of ab initio generalized valence bond molecular dynamics simulated annealing for applications to small systems of realistic complexity is demonstrated by the successful location of the global energy minimum on the potential energy surface of 2Ni5, independent of the initial conditions.",

author = "Bernd Hartke and Carter, {Emily A.}",

note = "Funding Information: We are grateful to the Office of Naval Researchf or primary support of this research.E AC also acknowledges support from the National Science Foundation, the Camille and Henry Dreyfus Foundation, and the Alfred P. Sloan Foundation via a Presidential Young Investigator Award, a Dreyfus Teacher-Scholar Award, and an Alfred P. Sloan Research Fellowship. Copyright: Copyright 2014 Elsevier B.V., All rights reserved.",

year = "1993",

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doi = "10.1016/0009-2614(93)90103-8",

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T1 - Ab initio molecular dynamics simulated annealing at the generalized valence bond level. Application to a small nickel cluster

AU - Hartke, Bernd

AU - Carter, Emily A.

N1 - Funding Information: We are grateful to the Office of Naval Researchf or primary support of this research.E AC also acknowledges support from the National Science Foundation, the Camille and Henry Dreyfus Foundation, and the Alfred P. Sloan Foundation via a Presidential Young Investigator Award, a Dreyfus Teacher-Scholar Award, and an Alfred P. Sloan Research Fellowship. Copyright: Copyright 2014 Elsevier B.V., All rights reserved.

PY - 1993/12/31

Y1 - 1993/12/31

N2 - The feasibility of ab initio generalized valence bond molecular dynamics simulated annealing for applications to small systems of realistic complexity is demonstrated by the successful location of the global energy minimum on the potential energy surface of 2Ni5, independent of the initial conditions.

AB - The feasibility of ab initio generalized valence bond molecular dynamics simulated annealing for applications to small systems of realistic complexity is demonstrated by the successful location of the global energy minimum on the potential energy surface of 2Ni5, independent of the initial conditions.

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JO - Chemical Physics Letters

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Ab initio molecular dynamics simulated annealing at the generalized valence bond level. Application to a small nickel cluster

Abstract

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