Spin eigenstate-dependent Hartree-Fock molecular dynamics

Bernd Hartke; Emily A. Carter

doi:10.1016/0009-2614(92)85215-V

Spin eigenstate-dependent Hartree-Fock molecular dynamics

Bernd Hartke, Emily A. Carter

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

113 Scopus citations

Abstract

For the first time we present a fully ab initio molecular dynamics scheme for the treatment of many-electron ground and excited electronic states at the Hartree-Fock level using traditional Gaussian basis sets. The method is designed to simulate dynamics with first principles forces and to find global potential energy minima. Our first test examples concern the dynamics of singlet and triplet Na₄. We find this cluster to exhibit strongly state-dependent dynamical behaviour that would not be observed in classical simulations.

Original language	English (US)
Pages (from-to)	358-362
Number of pages	5
Journal	Chemical Physics Letters
Volume	189
Issue number	4-5
DOIs	https://doi.org/10.1016/0009-2614(92)85215-V
State	Published - Feb 14 1992
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(92)85215-V

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title = "Spin eigenstate-dependent Hartree-Fock molecular dynamics",

abstract = "For the first time we present a fully ab initio molecular dynamics scheme for the treatment of many-electron ground and excited electronic states at the Hartree-Fock level using traditional Gaussian basis sets. The method is designed to simulate dynamics with first principles forces and to find global potential energy minima. Our first test examples concern the dynamics of singlet and triplet Na4. We find this cluster to exhibit strongly state-dependent dynamical behaviour that would not be observed in classical simulations.",

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

note = "Funding Information: This work was supported by the Office of Naval Research (Grant No. NO00 14-89-J-l 492 ). EAC also acknowledges support from the National Science Foundation and the Camille and Henry Dreyfus Foundation through their Presidential Young Investigator and Dinstinguished New Faculty Award programs. BH is grateful to the Fonds der Chemischen Industrie for a Liebig scholarship.W e also thank D.A. Gibson for helping to test some of the algorithmsa nd with graphics visualization.",

year = "1992",

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doi = "10.1016/0009-2614(92)85215-V",

language = "English (US)",

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T1 - Spin eigenstate-dependent Hartree-Fock molecular dynamics

AU - Hartke, Bernd

AU - Carter, Emily A.

N1 - Funding Information: This work was supported by the Office of Naval Research (Grant No. NO00 14-89-J-l 492 ). EAC also acknowledges support from the National Science Foundation and the Camille and Henry Dreyfus Foundation through their Presidential Young Investigator and Dinstinguished New Faculty Award programs. BH is grateful to the Fonds der Chemischen Industrie for a Liebig scholarship.W e also thank D.A. Gibson for helping to test some of the algorithmsa nd with graphics visualization.

PY - 1992/2/14

Y1 - 1992/2/14

N2 - For the first time we present a fully ab initio molecular dynamics scheme for the treatment of many-electron ground and excited electronic states at the Hartree-Fock level using traditional Gaussian basis sets. The method is designed to simulate dynamics with first principles forces and to find global potential energy minima. Our first test examples concern the dynamics of singlet and triplet Na4. We find this cluster to exhibit strongly state-dependent dynamical behaviour that would not be observed in classical simulations.

AB - For the first time we present a fully ab initio molecular dynamics scheme for the treatment of many-electron ground and excited electronic states at the Hartree-Fock level using traditional Gaussian basis sets. The method is designed to simulate dynamics with first principles forces and to find global potential energy minima. Our first test examples concern the dynamics of singlet and triplet Na4. We find this cluster to exhibit strongly state-dependent dynamical behaviour that would not be observed in classical simulations.

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JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 4-5

ER -

Spin eigenstate-dependent Hartree-Fock molecular dynamics

Abstract

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