2020
DOI: 10.1140/epjp/s13360-020-00732-x
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Self-consistent one-electron equation for many-electron systems and its general application to ground and excited states

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Cited by 3 publications
(2 citation statements)
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“…The density functional theory (DFT) calculations including structural optimization, electronic properties, and stress tensors for Cr 3+ -doped and undoped AGaP 2 O 7 (A= Na, K) materials were conducted by using the Vienna ab initio Simulation Package (VASP). , Additionally, the PBE interchange-correlation functional was adopted in those calculations . The basic set of 1 × 10 –6 eV was used for the electronic convergence criteria, and 0.001 eV/Å was set for the relaxation of atomic positions and lattice parameters.…”
Section: Methodsmentioning
confidence: 99%
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“…The density functional theory (DFT) calculations including structural optimization, electronic properties, and stress tensors for Cr 3+ -doped and undoped AGaP 2 O 7 (A= Na, K) materials were conducted by using the Vienna ab initio Simulation Package (VASP). , Additionally, the PBE interchange-correlation functional was adopted in those calculations . The basic set of 1 × 10 –6 eV was used for the electronic convergence criteria, and 0.001 eV/Å was set for the relaxation of atomic positions and lattice parameters.…”
Section: Methodsmentioning
confidence: 99%
“…44,45 Additionally, the PBE interchange-correlation functional was adopted in those calculations. 46 The basic set of 1 × 10 −6 eV was used for the electronic convergence criteria, and 0.001 eV/Å was set for the relaxation of atomic positions and lattice parameters. A 6 × 4 × 6 Γcentered Monkhorst−Pack k-point grid was used to sample the first Brillouin zone, and the cutoff energy of the plane waves was set to be 520 eV.…”
Section: Computationmentioning
confidence: 99%