Hierarchy of forward-backward stochastic Schrödinger equation

J Chem Phys. 2016 Jul 14;145(2):024101. doi: 10.1063/1.4955107.

Abstract

Driven by the impetus to simulate quantum dynamics in photosynthetic complexes or even larger molecular aggregates, we have established a hierarchy of forward-backward stochastic Schrödinger equation in the light of stochastic unravelling of the symmetric part of the influence functional in the path-integral formalism of reduced density operator. The method is numerically exact and is suited for Debye-Drude spectral density, Ohmic spectral density with an algebraic or exponential cutoff, as well as discrete vibrational modes. The power of this method is verified by performing the calculations of time-dependent population differences in the valuable spin-boson model from zero to high temperatures. By simulating excitation energy transfer dynamics of the realistic full FMO trimer, some important features are revealed.

Publication types

  • Validation Study

MeSH terms

  • Bacterial Proteins / chemistry
  • Light-Harvesting Protein Complexes / chemistry
  • Models, Theoretical*
  • Quantum Theory*
  • Spectrum Analysis
  • Stochastic Processes*
  • Temperature
  • Time Factors
  • Vibration

Substances

  • Bacterial Proteins
  • FMO bacteriochlorophyll protein, Bacteria
  • Light-Harvesting Protein Complexes