Open-system electronic dynamics and thermalized electronic structure.

Academic Article

Abstract

  • 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 H(2) and 1,3-butadiene performed at the Hartree-Fock level of theory using a minimal Slater-type orbital basis set.
  • Authors

  • Chapman, Craig
  • Liang, Wenkel
  • Li, Xiaosong
  • Status

    Publication Date

  • January 14, 2011
  • Has Subject Area

    Published In

    Digital Object Identifier (doi)

    Pubmed Id

  • 21241091
  • Start Page

  • 024118
  • Volume

  • 134
  • Issue

  • 2