Ab initio molecular simulations with numeric atom-centered orbitals
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Publication:711800
DOI10.1016/j.cpc.2009.06.022zbMath1197.81005WikidataQ61313924 ScholiaQ61313924MaRDI QIDQ711800
Volker Blum, Matthias Scheffler, Ralf Gehrke, Felix Hanke, Paula Havu, Ville Havu, Xinguo Ren, Karsten Reuter
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.2009.06.022
density-functional theory; atom-centered basis functions; Hartree-Fock; \(GW\) self-energy; \(O(N)\) DFT; ab initio molecular simulations; MP2
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