Extending Accurate Quantum Chemistry To Heavy Elements

Cheng, Lan

Permalink

https://hdl.handle.net/2142/116726 Copy

Description

Title

Extending Accurate Quantum Chemistry To Heavy Elements

Author(s)

Cheng, Lan

Contributor(s)

• Zhang, Chaoqun
• Zheng, Xuechen

Issue Date

2022-06-21

Keyword(s)

Mini-symposium: Benchmarking in Spectroscopy

Abstract

The presentation will be focused on development and applications of relativistic wave function-based approaches aiming to extend the accuracy and applicability of quantum chemistry to heavy elements. An atomic mean-field spin-orbit approach within exact two-component theory, the X2CAMF scheme, is shown to enhance the computational efficiency while retaining the accuracy of the parent four-component Dirac-Coulomb-Breit approach. An efficient implementation of the X2CAMF scheme together with analytic energy gradients for spin-orbit coupled-cluster methods enables accurate calculations of geometries and properties for molecules containing heavy atoms. The applicability of these relativistic quantum-chemical methods is demonstrated with applications in heavy-element chemistry and spectroscopy.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Language

eng

Handle URL

https://hdl.handle.net/2142/116726

DOI

https://doi.org/10.15278/isms.2022.TB01

Copyright and License Information

Copyright 2022 held by the authors

Owning Collections