The extended Koopmans' theorem: vertical ionization potentials from natural orbital functional theory.
about
Orbitals from local RDMFT: Are they Kohn-Sham or natural orbitals?Analytic gradients for natural orbital functional theory.Communication: chemical bonding in carbon dimer isovalent series from the natural orbital functional theory perspective.The Bond Order of C2 from a Strictly N-Representable Natural Orbital Energy Functional Perspective.Assessment of the extended Koopmans' theorem for the chemical reactivity: Accurate computations of chemical potentials, chemical hardnesses, and electrophilicity indices.The extended Koopmans' theorem for orbital-optimized methods: accurate computation of ionization potentials.
P2860
The extended Koopmans' theorem: vertical ionization potentials from natural orbital functional theory.
description
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
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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 extended Koopmans' theorem ...... ral orbital functional theory.
@en
The extended Koopmans' theorem ...... ral orbital functional theory.
@nl
type
label
The extended Koopmans' theorem ...... ral orbital functional theory.
@en
The extended Koopmans' theorem ...... ral orbital functional theory.
@nl
prefLabel
The extended Koopmans' theorem ...... ral orbital functional theory.
@en
The extended Koopmans' theorem ...... ral orbital functional theory.
@nl
P2860
P50
P356
P1476
The extended Koopmans' theorem ...... ral orbital functional theory.
@en
P2093
Xabier Lopez
P2860
P304
P356
10.1063/1.4709769
P407
P577
2012-05-01T00:00:00Z