A method for solving the molecular Schrödinger equation in Cartesian coordinates via angular momentum projection operators

DOI10.1016/j.cpc.2009.06.004zbMath1197.81026MaRDI QIDQ711781

D. Kharzeev

Publication date: 28 October 2010

Published in: Computer Physics Communications (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1016/j.cpc.2009.06.004

zbMATH Keywords

projection operators; Schrödinger equation; finite difference methods; molecular dynamics; grid computing

Mathematics Subject Classification ID

81Q05: Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics

81-04: Software, source code, etc. for problems pertaining to quantum theory

Uses Software

• PETSc