A method to integrate an atom in a molecule without explicit representation of the interatomic surface

DOI10.1016/S0010-4655(97)00121-5zbMath0938.81570MaRDI QIDQ1299650

P. L. A. Popelier

Publication date: 26 April 2000

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

zbMATH Keywords

algorithmcritical pointsatomic propertiescharge densityatoms in molecules

Mathematics Subject Classification ID

Computational methods for problems pertaining to quantum theory (81-08) Molecular physics (81V55)

Related Items (2)

An implementation of the atoms in molecules theory to the FPLAPW method ⋮ critic: a new program for the topological analysis of solid-state electron densities

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