Relativistic Kramers-Unrestricted Exact-Two-Component Density Matrix Renormalization Group

Autor:	Chad E. Hoyer, Hang Hu, Lixin Lu, Stefan Knecht, Xiaosong Li
Rok vydání:	2022
Předmět:	Physical and Theoretical Chemistry
Zdroj:	The Journal of Physical Chemistry A. 126:5011-5020
ISSN:	1520-5215 1089-5639
Popis:	In this work we develop a variational relativistic density matrix renormalization group (DMRG) approach within the exact-two-component (X2C) framework (X2C-DMRG), using spinor orbitals optimized with the two-component relativistic complete active space self-consistent field. We investigate fine-structure splittings of p- (Ga, In, Tl) and d-block (Sc, Y, La) atoms and excitation energies of monohydride molecules (GeH, SnH, and TlH) with X2C-DMRG calculations using an all-electron relativistic Hamiltonian in a Kramers-unrestricted basis. We find that X2C-DMRG yields accurate
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::50eb22f8a0101a8036b414c410a0c74c https://doi.org/10.1021/acs.jpca.2c02150 Zobrazit plný text záznamu