Multiconfiguration electron density function for the ATSP2K-package

Details Multiconfiguration electron density function for the ATSP2K-package Multiconfiguration electron density function for the ATSP2K-package

2009-07-16

arxiv.org/abs/0907.2830v1

Physics

Atomic Physics

Scientific paper

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.

Affiliated with

Also associated with

No associations

Rating

Multiconfiguration electron density function for the ATSP2K-package does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Multiconfiguration electron density function for the ATSP2K-package, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Multiconfiguration electron density function for the ATSP2K-package will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-621888