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Journal of Chemical Physics / Volume 134 / Issue 2 / ARTICLES / Theoretical Methods and Algorithms

J. Chem. Phys. 134, 024118 (2011); http://dx.doi.org/10.1063/1.3526027 (6 pages)

Open-system electronic dynamics and thermalized electronic structure

Craig T. Chapman, Wenkel Liang, and Xiaosong Li

Department of Chemistry, University of Washington, Seattle, Washington 98195-1700, USA

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(Received 3 September 2010; accepted 20 November 2010; published online 14 January 2011)

We propose and implement a novel computational method for simulating open-system electronic dynamics and obtaining thermalized electronic structures within an open quantum system framework. The system–bath interaction equation of motion is derived and modeled from the local harmonic oscillator description for electronic density change. The nonequilibrium electronic dynamics in a thermal bath is simulated using first-order kinetics. The resultant electronic densities are temperature-dependent and can take characteristics of the ground and excited states. We present results of calculations performed on H2 and 1,3-butadiene performed at the Hartree–Fock level of theory using a minimal Slater-type orbital basis set.

© 2011 American Institute of Physics

Article Outline

  1. INTRODUCTION
  2. THEORY
    1. Dynamics of electron density
    2. Thermal bath and effective open-system electronic dynamics
  3. RESULTS AND DISCUSSION
    1. H 2
    2. 1,3-butadiene
    3. Relationship to other work
  4. CONCLUSIONS

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KEYWORDS and PACS

Keywords

excited states, ground states, harmonic oscillators, HF calculations, hydrogen neutral molecules, organic compounds, quantum electrodynamics, STO calculations

PACS

  • 31.30.J-

    Relativistic and quantum electrodynamic (QED) effects in atoms, molecules, and ions

  • 31.15.xr

    Self-consistent-field methods

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.3526027

PUBLICATION DATA

ISSN

0021-9606 (print)  
1089-7690 (online)

Publisher

$abstract.society.value is a Member of CrossRef American Institute of Physics

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