Multilayer Formulation of the Multiconfiguration Time-Dependent Hartree Theory

Haobin Wang
New Mexico State University

The multilayer formulation of the multi-configuration time-dependent Hartree (ML-MCTDH) theory is a particularly powerful method to simulate quantum dynamics in complex systems. This rigorous quantum approach is based on an efficient representation of the variational functional in recursive and dynamically contracted layers. Dirac-Frenkel variational principle is then used to optimally determine the equations of motion. In this presentation we discuss both the theoretical basis of the methodology and selected applications to electron transfer reactions in condensed phases.

Presentation (PowerPoint File)

Back to Workshop I: Computational Kinetic Transport and Hybrid Methods