Matches in SemOpenAlex for { <https://semopenalex.org/work/W4291001680> ?p ?o ?g. }
- W4291001680 abstract "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." @default.
- W4291001680 created "2022-08-13" @default.
- W4291001680 creator A5001150076 @default.
- W4291001680 creator A5037766138 @default.
- W4291001680 creator A5042552373 @default.
- W4291001680 creator A5076357966 @default.
- W4291001680 creator A5090281925 @default.
- W4291001680 date "2022-08-11" @default.
- W4291001680 modified "2023-10-15" @default.
- W4291001680 title "Relativistic self-consistent <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML><mml:mrow><mml:mi>G</mml:mi><mml:mi>W</mml:mi></mml:mrow></mml:math> : Exact two-component formalism with one-electron approximation for solids" @default.
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