期刊
PHYSICAL REVIEW B
卷 106, 期 8, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.106.085121
关键词
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资金
- NSF [CHE-1453894]
- Simons foundation
- Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231]
- NERSC [BES-ERCAP0020359]
We present a formulation of relativistic self-consistent GW for solids based on the exact two-component formalism. Our method allows us to study relativistic effects in solids without adjustable parameters, and can consider spin-orbit coupling and the interplay of relativistic effects with electron correlation.
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.
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