Hybrid exchange-correlation functional for core, valence, and Rydberg excitations: core-valence-Rydberg B3LYP.
about
Core and valence excitations in resonant X-ray spectroscopy using restricted excitation window time-dependent density functional theory.Double-core excitations in formamide can be probed by X-ray double-quantum-coherence spectroscopy.Linearity condition for orbital energies in density functional theory (III): benchmark of total energies.Time dependent density functional theory study of the near-edge x-ray absorption fine structure of benzene in gas phase and on metal surfaces.Core-excitation energy calculations with a long-range corrected hybrid exchange-correlation functional including a short-range Gaussian attenuation (LCgau-BOP).Extension of local response dispersion method to excited-state calculation based on time-dependent density functional theory.Theoretical simulation of the spectroscopy and dynamics of a red copper protein.Linearity condition for orbital energies in density functional theory: construction of orbital-specific hybrid functional.
P2860
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P2860
Hybrid exchange-correlation functional for core, valence, and Rydberg excitations: core-valence-Rydberg B3LYP.
description
2006 nî lūn-bûn
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2006年の論文
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name
Hybrid exchange-correlation fu ...... s: core-valence-Rydberg B3LYP.
@en
Hybrid exchange-correlation fu ...... s: core-valence-Rydberg B3LYP.
@nl
type
label
Hybrid exchange-correlation fu ...... s: core-valence-Rydberg B3LYP.
@en
Hybrid exchange-correlation fu ...... s: core-valence-Rydberg B3LYP.
@nl
prefLabel
Hybrid exchange-correlation fu ...... s: core-valence-Rydberg B3LYP.
@en
Hybrid exchange-correlation fu ...... s: core-valence-Rydberg B3LYP.
@nl
P2860
P356
P1476
Hybrid exchange-correlation fu ...... s: core-valence-Rydberg B3LYP.
@en
P2093
Ayako Nakata
Yutaka Imamura
P2860
P356
10.1063/1.2227379
P407
P50
P577
2006-08-01T00:00:00Z