Physical Review A | VOL. 45
Read

First-order perturbation calculations for transition-metal atoms and ions

Publication Date Feb 1, 1992

Abstract

We have calculated the total energy and s-d promotion energies of 3d-transition-metal atoms using a common set of orbitals but various expressions for the energy. These include Hartree-Fock (HF), local-spin-density-approximation (LSDA), and self-interaction-corrected (SIC) LSDA expressions. The orbitals were generated from a self-consistent, spherically averaged, local-density calculation. The results using the HF expression are in remarkably good agreement with self-consistent Hartree-Fock calculations both for the total energy and for the HF eigenvalues. Further, the LSDA underestimates the total correlation energy by roughly 30 eV, while the SIC calculation overestimates the correlation energy in calcium by \ensuremath{\sim}15 eV.

Concepts
Powered ByUnsilo

Local-spin-density-approximation
Self-interaction-corrected
Hartree-Fock
Local-density Calculation
Total Energy
Correlation Energy
First-order Calculations
Calculations For Atoms
Calculations For Energy
Self-consistent Calculations

Introducing Weekly Round-ups!Beta

Powered by R DiscoveryR Discovery

Round-ups are the summaries of handpicked papers around trending topics published every week. These would enable you to scan through a collection of papers and decide if the paper is relevant to you before actually investing time into reading it.

Climate change Research Articles published between Aug 08, 2022 to Aug 14, 2022

R DiscoveryAug 15, 2022
R DiscoveryArticles Included:  5

Introduction: There is no consensus on the policies that should be seen as implicitly pricing carbon (see World Bank (2019a) for a discussion). The OE...

Read More

Gender Equality Research Articles published between Aug 08, 2022 to Aug 14, 2022

R DiscoveryAug 15, 2022
R DiscoveryArticles Included:  4

I would like to thank Anna Khakee, Federica Zardo and Ragnar Weilandt for their very useful comments as well as the participants of the workshop of 21...

Read More

Coronavirus Pandemic

You can also read COVID related content on R COVID-19

R ProductsCOVID-19

ONE PROBLEM . ONE PURPOSE . ONE PLACE

Creating the world’s largest AI-driven & human-curated collection of research, news, expert recommendations and educational resources on COVID-19

COVID-19 Dashboard

Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on “as is” basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The Copyright Law.