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Car–Parrinello molecular dynamics on excited state surfaces

J. Chem. Phys. 110, 6645 (1999); doi:10.1063/1.478572

Issue Date: 8 April 1999

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Eric R. Bittner and D. S. Kosov
Department of Chemistry, University of Houston, Houston, Texas 77204
This paper describes a method to do ab initio molecular dynamics in electronically excited systems within the random phase approximation (RPA). Using a dynamical variational treatment of the RPA frequency, which corresponds to the electronic excitation energy of the system, we derive coupled equations of motion for the RPA amplitudes, the single particle orbitals, and the nuclear coordinates. These equations scale linearly with basis size and can be implemented with only a single holonomic constraint. Test calculations on a model two level system give exact agreement with analytical results. Furthermore, we examined the computational efficiency of the method by modeling the excited state dynamics of a one-dimensional polyene lattice. Our results indicate that the present method offers a considerable decrease in computational effort over a straight-forward configuration interaction (singles) plus gradient calculation performed at each nuclear configuration. ©1999 American Institute of Physics.
History: Received 26 May 1998; accepted 6 January 1999
Permalink: http://link.aip.org/link/?JCPSA6/110/6645/1
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KEYWORDS and PACS

Keywords
PACS
  • 31.50.+w
    Electronic structure of atoms, molecules and their ions: theory Excited states
  • 31.15.Ar
    Electronic structure of atoms, molecules and their ions: theory Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) Ab initio calculations
  • 31.15.Qg
    Electronic structure of atoms, molecules and their ions: theory Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) Molecular dynamics and other numerical methods
  • 31.90.+s
    Electronic structure of atoms, molecules and their ions: theory Other topics in the theory of the electronic structure of atoms, molecules, and their ions (restricted to new topics in section 31)
  • YEAR: 1999

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PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
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REFERENCES (32)
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