关于显式关联变分狄拉克 - 库仑框架下的布赖特相互作用

On the Breit interaction in an explicitly correlated variational Dirac-Coulomb framework.

作者信息

Ferenc Dávid, Jeszenszki Péter, Mátyus Edit

机构信息

ELTE, Eötvös Loránd University, Institute of Chemistry, Pázmány Péter sétány 1/A, Budapest, H-1117, Hungary.

出版信息

J Chem Phys. 2022 Feb 28;156(8):084110. doi: 10.1063/5.0075097.

DOI:10.1063/5.0075097

PMID:35232200

Abstract

The Breit interaction is implemented in the no-pair variational Dirac-Coulomb (DC) framework using an explicitly correlated Gaussian basis reported in the previous paper [P. Jeszenszki, D. Ferenc, and E. Mátyus, J. Chem. Phys. 156, 084111 (2022)]. Both a perturbative and a fully variational inclusion of the Breit term are considered. The no-pair DC plus perturbative Breit and the no-pair DC-Breit energies are compared with perturbation theory results including the Breit-Pauli Hamiltonian and leading-order non-radiative quantum electrodynamics corrections for low Z values. Possible reasons for the observed deviations are discussed.

摘要

Breit相互作用是在无对变分狄拉克-库仑（DC）框架中实现的，使用了前一篇论文[P. Jeszenszki, D. Ferenc, and E. Mátyus, J. Chem. Phys. 156, 084111 (2022)]中报道的显式相关高斯基。同时考虑了 Breit 项的微扰和完全变分包含。将无对DC加微扰 Breit 和无对DC-Breit 能量与包括 Breit-Pauli 哈密顿量和低 Z 值的领先阶非辐射量子电动力学修正的微扰理论结果进行了比较。讨论了观察到的偏差的可能原因。