Multiconfiguration electron density function for the \texttt{ATSP}2K-package

DOI10.1016/J.CPC.2009.10.014MaRDI QIDQ615073zbMATH OpenOpenAlexFDO

Authors A. Borgoo, O. Scharf, G. Gaigalas, M. Godefroid

Publication date 5 January 2011

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

Full work available at URL https://arxiv.org/abs/0907.2830

zbMATH Keywords

density matrixelectron densitynatural orbitals\texttt{ATSP}2K software toolmulticonfiguration wave functions

Mathematics Subject Classification ID

Software, source code, etc. for problems pertaining to statistical mechanics (82-04) Schrödinger operator, Schrödinger equation (35J10)

Abstract: A new ATSP2K module is presented for evaluating the electron density function of any multiconfiguration Hartree-Fock or configuration interaction wave function in the non relativistic or relativistic Breit-Pauli approximation. It is first stressed that the density function is not a priori spherically symmetric in the general open shell case. Ways of building it as a spherical symmetric function are discussed, from which the radial electron density function emerges. This function is written in second quantized coupled tensorial form for exploring the atomic spherical symmetry. The calculation of its expectation value is performed using the angular momentum theory in orbital, spin, and quasispin spaces, adopting a generalized graphical technique. The natural orbitals are evaluated from the diagonalization of the density matrix.

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• The grasp2k relativistic atomic structure package
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• Electron number distribution functions from molecular wavefunctions. Version 2

Cites work

• scientific article; zbMATH DE number 3130133 (Why is no real title available?)
• LAPACK Users' Guide
• Program to calculate pure angular momentum coefficients in \(jj\)-coupling

Cited in

(5)

• Electron-pair radial density functions
• ATSP2K
• Ris3: a program for relativistic isotope shift calculations
• Relativistic radial electron density functions and natural orbitals from GRASP2018
• Electron number distribution functions from molecular wavefunctions. Version 2

Describes a project that uses

Uses Software

• LAPACK

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