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

DOI10.1016/J.CPC.2009.10.014zbMATH Open1205.82011arXiv0907.2830OpenAlexW2010900834MaRDI QIDQ615073FDOQ615073

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

Publication date: 5 January 2011

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

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.

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

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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)

Cites Work

• LAPACK Users' Guide
• Program to calculate pure angular momentum coefficients in \(jj\)-coupling
• Title not available (Why is that?)

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

Uses Software

• LAPACK

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