Quantum Dynamics in Phase Space using Projected von Neumann Bases

J Phys Chem A. 2016 May 19;120(19):3296-308. doi: 10.1021/acs.jpca.5b12370. Epub 2016 Apr 15.

Abstract

We describe the mathematical underpinnings of the biorthogonal von Neumann method for quantum mechanical simulations (PvB). In particular, we present a detailed discussion of the important issue of nonorthogonal projection onto subspaces of biorthogonal bases, and how this differs from orthogonal projection. We present various representations of the Schrödinger equation in the reduced basis and discuss their relative merits. We conclude with illustrative examples and a discussion of the outlook and challenges ahead for the PvB representation.