Efficient discretization of the continuum through complex contour deformation

TitleEfficient discretization of the continuum through complex contour deformation
Publication TypeJournal Article
Year of Publication2008
AuthorsShenvi, N, Schmidt, JR, Edwards, ST, Tully, JC
JournalPhysical Review A
Volume78
Date PublishedAug
Accession NumberISI:000259263400075
Keywordscharge-transfer, conversion, dynamics, Electron-molecule collisions, excitation, many-body theory, model, Optics, Physics, Atomic, Molecular & Chemical, polynomials, resonance, scattering
Abstract

Instances of discrete states coupled to continua are physically ubiquitous. Numerical simulations of such systems often rely on a discrete representation of the continuum by a large but finite set of discrete levels, or "pseudostates." In this paper, we develop a method based on the prior work of Kazansky to derive an efficient discrete representation of an arbitrary continuum. For several test cases, our method allows the simulation of non-Markovian decay dynamics with a far smaller set of pseudostates than previously required. We also discuss how this approach can be viewed as a "complex scaling" of the band energy coordinate.

Short TitlePhys. Rev. A