Electron repulsion integrals for self-energy calculations

DOI10.1016/J.CPC.2012.09.027MaRDI QIDQ483832zbMATH OpenOpenAlexFDO

Authors Y. Pavlyukh, Jamal Berakdar

Publication date 17 December 2014

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

Full work available at URL https://doi.org/10.1016/j.cpc.2012.09.027

zbMATH Keywords

ab initio calculationstheories and models of many-electron systems

Mathematics Subject Classification ID

Molecular physics (81V55) Software, source code, etc. for problems pertaining to quantum theory (81-04)

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Cited in

(5)

• Calculation of STOs electron repulsion integrals by ellipsoidal expansion and large-order approximations
• Approximate numerical calculation of the self-energy of a bound electron
• \texttt{LIBERI}: Library for numerical evaluation of electron-repulsion integrals
• Molecular symmetry in ab initio calculations
• Quantum mechanical calculations to chemical accuracy

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