Variational Relativistic Two-Component Complete-Active-Space Self-Consistent Field Method
| Autor: | Xiaosong Li, Andrew J. Jenkins, Michael J. Frisch, Joseph M. Kasper, Hongbin Liu |
|---|---|
| Rok vydání: | 2019 |
| Předmět: |
Physics
010304 chemical physics Field (physics) Scalar (mathematics) Electronic structure 01 natural sciences Computer Science Applications symbols.namesake Transformation (function) Quantum mechanics Dirac equation 0103 physical sciences symbols Complete active space Physical and Theoretical Chemistry Relativistic quantum chemistry Wave function |
| Zdroj: | Journal of Chemical Theory and Computation. 15:2974-2982 |
| ISSN: | 1549-9626 1549-9618 |
| DOI: | 10.1021/acs.jctc.9b00011 |
| Popis: | The accurate description of the electronic structure of transition metals and their compounds can be complicated by both the large number of close-lying states that often have multiconfigurational nature and significant relativistic effects. In order to address these challenges we present a two-component complete-active-space self-consistent field method that includes scalar relativistic effects and one-electron spin-orbit coupling during the self-consistent wave function optimization procedure. These relativistic effects are included via an "exact two-component" transformation of the solution of the one-electron modified Dirac equation. The method is applied to the study of spin-orbit splitting of ground and low-lying excited states of main group elements and selected transition metals. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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