Advance Sustainable Science, Engineering and Technology (ASSET)
Vol 1, No 1 (2019)

First-Principles Calculation of Laser Crystal Multiplet Levels via Hybridized Density Functional Theory and Configuration Interaction within the OLCAO Method

Benjamin Walker (University of Missouri – Kansas City, 257 Flarsheim Hall, 5110 Rockhill Road, Kansas City, Missouri, 64110)



Article Info

Publish Date
21 Nov 2019

Abstract

Computation of highly-localized multiplet energy levels of transition metal dopants is essential to the design of materials such as laser host crystals. A purely first-principles density functional theory-configuration interaction (DFT-CI) hybrid computational method has been developed to accurately compute multiplet energy levels for single atoms of carbon, nitrogen, oxygen, sodium, aluminum, silicon, titanium, and chromium. The multiplet energy levels have been computed with close experimental agreement in terms of magnitude and degeneracy, and the method does not depend on empirical information (i.e. Racah parameters). The computed multiplet energy level results are distributed according to term symbols, which are then compared to experimentally-observed multiplet energy levels. The hybrid method consists of analytic computation of two-electron integrals via the DFT-based orthogonalized linear combination of atomic orbitals (OLCAO) method, which are subsequently used as input for the CI-based discrete variational multi-electron (DVME) method to obtain the multiplet energy values.Keywords: exchange-correlation; elecron repulsion integral; multiplet; DVME; OLCAO; density functional theory; configuration interaction

Copyrights © 2019






Journal Info

Abbrev

asset

Publisher

Subject

Chemical Engineering, Chemistry & Bioengineering Control & Systems Engineering Electrical & Electronics Engineering Energy Materials Science & Nanotechnology

Description

This journal aims to provide a platform for scientists and academicians all over the world to promote, share, and discuss various new issues and developments in different areas of science, engineering, and ...