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- W4379933630 abstract "Analytical gradients of the total energy are provided for local density and generalized-gradient hybrid approximations to generalized Kohn-Sham spin-current density functional theory (SCDFT). It is shown that gradients may be determined analytically, in a two-component framework, including spin-orbit coupling (SOC), with high accuracy. We demonstrate that renormalization of the electron-electron potential by SOC-induced spin-currents can account for considerable modification of crystal structures. In the case of Iodine-based molecular crystals, the effect may amount to more than half of the total modification of the structure by SOC. Such effects necessitate an SCDFT, rather than DFT, formulation, in which exchange-correlation functionals are endowed with an explicit dependence on spin-current densities. An implementation is presented in the textsc{Crystal} program." @default.
- W4379933630 created "2023-06-09" @default.
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- W4379933630 date "2023-06-07" @default.
- W4379933630 modified "2023-09-24" @default.
- W4379933630 title "Structural Relaxation of Materials with Spin-Orbit Coupling: Analytical Forces in Spin-Current DFT" @default.
- W4379933630 doi "https://doi.org/10.48550/arxiv.2306.04309" @default.
- W4379933630 hasPublicationYear "2023" @default.
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