500 fs

1
Theoretical investigation of the two-state model
for the excess electron in saturated hydrocarbon
liquids based on path integral simulation
Seogjoo Jang, Department of Chemistry and
Biochemistry, Queens College of the City
University of New York, Flushing, NY 11367

• Path intergal centroid molecular dynamics code
  for the electron in simple liquids has been
  completed and tested for supercritical helium,
  which uncovers dynamical features similar to the
  two-state model.
• Path integral simulations for methane and larger
  hydrocarbon liquids are currently in progress.

500 fs
two states or not?
Density of electron in path integral
representation
? A new quantum master equation (QME) formalism
providing reliable description of coherent
quantum dynamics has been developed and will be
applied to the dynamics of excess electron.
Quantum time evolution equation equation for the
total density operator
Interaction picture
Polaron transformation
QME for reduced density operator
Inhomogeneous term
Relaxation operator
Jang, Cheng, Reichman, and Eaves J. Chem. Phys.
129, 101104 (2008)