The implementation of a self-consistent constricted variational density functional theory for the description of excited states.

The implementation of a self-consistent constricted variational density functional theory for the description of excited states.

Item
http://www.wikidata.org/entity/Q42105886
Simulation of X-ray absorption spectra with orthogonality constrained density functional theoryBenchmarking the Bethe-Salpeter Formalism on a Standard Organic Molecular Set.Ab initio non-adiabatic molecular dynamics.Interaction of the NO 3pπ Rydberg state with Ar: potential energy surfaces and spectroscopy.Double excitations from modified Hartree Fock subsequent minimization scheme.Excited-state absorption in tetrapyridyl porphyrins: comparing real-time and quadratic-response time-dependent density functional theory.Spin-flip non-orthogonal configuration interaction: a variational and almost black-box method for describing strongly correlated molecules.Electronic structure of BN-aromatics: Choice of reliable computational tools.Introducing constricted variational density functional theory in its relaxed self-consistent formulation (RSCF-CV-DFT) as an alternative to adiabatic time dependent density functional theory for studies of charge transfer transitions.Spin-state energies of heme-related models from spin-flip TDDFT calculations.Excited-state potential-energy surfaces of metal-adsorbed organic molecules from linear expansion Δ-self-consistent field density-functional theory (ΔSCF-DFT).Constricted variational density functional theory for spatially clearly separated charge-transfer excitations.Calculating excited state properties using Kohn-Sham density functional theory.Performance of recent and high-performance approximate density functionals for time-dependent density functional theory calculations of valence and Rydberg electronic transition energies
P2860

The implementation of a self-consistent constricted variational density functional theory for the description of excited states.

Item
http://www.wikidata.org/entity/Q42105886
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2012 nî lūn-bûn
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2012年の論文
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2012年学术文章
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2012年学术文章
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2012年学术文章
@zh-hans
2012年学术文章
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2012年学术文章
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2012年學術文章
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2012年學術文章
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2012年學術文章
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name
The implementation of a self-c ...... description of excited states.
@en
The implementation of a self-c ...... description of excited states.
@nl
type
label
The implementation of a self-c ...... description of excited states.
@en
The implementation of a self-c ...... description of excited states.
@nl
prefLabel
The implementation of a self-c ...... description of excited states.
@en
The implementation of a self-c ...... description of excited states.
@nl
P1433
P1476
P2093
P2860
P304
P31
P356
P407
P433
P478
P577
P5875
P698
P932
P356
P1433
P1476
The implementation of a self-c ...... description of excited states.
@en
P2093
P2860
P304
P31
P356
P407
P433
P478
P577
P5875
P698
P932