Electron number distribution functions from molecular wavefunctions. Version 2

DOI10.1016/J.CPC.2014.05.009MaRDI QIDQ525857zbMATH OpenOpenAlexWikidataFDO

Authors A. Martín Pendás, Ezequiel P. Francisco

Publication date 5 May 2017

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

Full work available at URL https://doi.org/10.1016/j.cpc.2014.05.009

zbMATH Keywords

chemical bonding theoryelectron probability distributionmolecular wave functionquantum theory of atoms in molecules

Mathematics Subject Classification ID

Software, source code, etc. for problems pertaining to quantum theory (81-04) Computational methods for problems pertaining to quantum theory (81-08) Many-body theory; quantum Hall effect (81V70)

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Cites work

• scientific article; zbMATH DE number 274399 (Why is no real title available?)
• Localized Atomic and Molecular Orbitals

Cited in

(9)

• Closed-form analytical solutions for the calculation of the moments of the molecular electron density
• A routine to compute the energy and wave function for one-electron two-nuclei molecular systems
• CHECKDEN: A computer program to generate 1D, 2D and 3D grids of functions dependent on the molecular ab initio electron density.
• Topology of molecular electron density and electrostatic potential with DAMQT
• Validation of convolution approximation to the thermal-average electron density
• Computational tools for the electron localization function topological analysis
• Efficient update of determinants for many-electron wave function overlaps
• Multiconfiguration electron density function for the \texttt{ATSP}2K-package
• Bonds, lone pairs, and shells probed by means of on-top dynamical correlations

Describes a project that uses

Uses Software

• edf

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