Reduced density matrix and combined dynamics of electrons and nuclei
Chen, Guan Hua
Date of Issue2000
School of Materials Science and Engineering
Nuclear dynamics is incorporated into an efficient density matrix formalism of electronic dynamics which has been applied to molecular systems containing thousands of atoms. The formalism for the combined dynamics of electrons and nuclei is derived from the Dirac–Frenkel variational principle. The single electron reduced density matrices and the Glauber coherent states are used for the electronic and nuclear degrees of freedom, respectively. The new formalism is applicable to simulate the dynamics of large molecular systems. As an illustration of its validity, the formalism is employed to calculate the electron and nuclei dynamics of hydrogen molecules.
DRNTU::Science::Physics::Atomic physics::Solid state physics
Journal of chemical physics
© 2000 AIP. This paper was published in Journal of Chemical Physics and is made available as an electronic reprint (preprint) with permission of American Institute of Physics. The paper can be found at: [Doi: http://dx.doi.org/10.1063/1.1288374]. One print or electronic copy may be made for personal use only. Systematic or multiple reproduction, distribution to multiple locations via electronic or other means, duplication of any material in this paper for a fee or for commercial purposes, or modification of the content of the paper is prohibited and is subject to penalties under law.