Relativistic self-consistent GW: Exact two-component formalism with one-electron approximation for solids

Article

关键词: TRIPLE-ZETA VALENCE;    PLANE-WAVE METHOD;    BASIS-SETS;    NONRELATIVISTIC METHODS;    EFFECTIVE-HAMILTONIANS;    KINETIC BALANCE;    DIRAC;    MOLECULES;    SURFACES;    OPERATOR;   

DOI  :  10.1103/PhysRevB.106.085121

来源: SCIE

【 摘 要 】

We present a formulation of relativistic self-consistent GW for solids based on the exact two-component formalism with one-electron approximation (X2C1e) and nonrelativistic Coulomb interactions. Our theory allows us to study scalar relativistic effects, spin-orbit coupling, and the interplay of relativistic effects with electron correlation without adjustable parameters. Our all-electron implementation is fully ab initio and does not require a pseudopotential constructed from atomic calculations. We examine the effect of the X2C1e approximation by comparison to the established four-component formalism and reach an excellent agreement. The simplicity of X2C1e enables the construction of higher order theories, such as embedding theories, on top of perturbative calculations.

【 授权许可】

Free