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

DOI10.1016/j.cpc.2009.06.004zbMath1197.81026OpenAlexW1975688133MaRDI 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 operatorsSchrödinger equationfinite difference methodsmolecular dynamicsgrid computing

Mathematics Subject Classification ID

Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics (81Q05) Software, source code, etc. for problems pertaining to quantum theory (81-04)

Uses Software

• PETSc

Cites Work

• Fracture analysis of piezoelectric materials with defects using energy density theory.
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