Fast analytical evaluation of intermolecular electrostatic interaction energies using the pseudoatom representation of the electron density. I. The Löwdin α-function method

DOI10.1107/S2053273318008690zbMath1444.82029OpenAlexW2891240865WikidataQ91294036 ScholiaQ91294036MaRDI QIDQ5127460

Zbigniew Kisiel, Unnamed Author, Daniel Nguyen

Publication date: 22 October 2020

Published in: Acta Crystallographica Section A Foundations and Advances (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1107/s2053273318008690

zbMATH Keywords

electrostatic interaction energycharge densitypseudoatom model

Mathematics Subject Classification ID

Statistical mechanics of crystals (82D25)

Uses Software

• Mathematica

Cites Work

• Density- and wavefunction-normalized Cartesian spherical harmonics forl≤ 20
• Analytic Atomic Wave Functions
• The termination of the afferent nerve fibre in the muscle spindle of the frog

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