41 citations
2 papers
cond-mat.str-el2022★ 34 cited
Relativistic Self-Consistent : Exact Two-Component Formalism with One-Electron Approximation for Solids
Chia-Nan Yeh, Avijit Shee, Qiming Sun +2
We present a formulation of relativistic self-consistent for solids based on the exact two-component formalism with one-electron approximation (X2C1e) and non-relativistic Cou…
physics.chem-ph2021★ 41 cited
Efficient Four-Component Dirac-Coulomb-Gaunt Hartree--Fock in Pauli Spinor Representation
Shichao Sun, Torin Stetina, Tianyuan Zhang +4
Four-component Dirac Hartree--Fock is an accurate mean-field method for treating molecular systems where relativistic effects are important. However, the computational cost and com…