Anti-hermitian contracted schrödinger equation: direct determination of the two-electron reduced density matrices of many-electron molecules.
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Percolative theories of strongly disordered ceramic high-temperature superconductorsA tractable and accurate electronic structure method for static correlations: the perfect hextuples model.Exploiting the spatial locality of electron correlation within the parametric two-electron reduced-density-matrix method.Activation energies of sigmatropic shifts in propene and acetone enolate from the anti-Hermitian contracted Schrödinger equation.Spin-flip non-orthogonal configuration interaction: a variational and almost black-box method for describing strongly correlated molecules.Increasing spin-flips and decreasing cost: Perturbative corrections for external singles to the complete active space spin flip model for low-lying excited states and strong correlation.Electron correlation effects in third-order densities.Computational quantum chemistry for single Heisenberg spin couplings made simple: just one spin flip required.Density cumulant functional theory from a unitary transformation: N-representability, three-particle correlation effects, and application to O4(+).Combining active-space coupled-cluster methods with moment energy corrections via the CC(P;Q) methodology, with benchmark calculations for biradical transition states.Towards numerically robust multireference theories: The driven similarity renormalization group truncated to one- and two-body operators.Enhanced computational efficiency in the direct determination of the two-electron reduced density matrix from the anti-Hermitian contracted Schrödinger equation with application to ground and excited states of conjugated π-systems.Complete active space second-order perturbation theory with cumulant approximation for extended active-space wavefunction from density matrix renormalization group.A driven similarity renormalization group approach to quantum many-body problems.Density cumulant functional theory: the DC-12 method, an improved description of the one-particle density matrix.Multireference equation-of-motion coupled cluster theory.Strongly correlated barriers to rotation from parametric two-electron reduced-density-matrix methods in application to the isomerization of diazene.Photoexcited tautomerization of vinyl alcohol to acetylaldehyde via a conical intersection from contracted Schrödinger theory.A state-specific partially internally contracted multireference coupled cluster approach.Orbital-optimized density cumulant functional theory.Nonequilibrium, steady-state electron transport with N-representable density matrices from the anti-Hermitian contracted Schrödinger equation.Cumulant decomposition of reduced density matrices, multireference normal ordering, and Wicks theorem: A spin-free approach.State specific equation of motion coupled cluster method in general active space.Density matrix formulation of the nuclear-electronic orbital approach with explicit electron-proton correlation.Electronic excited-state energies from a linear response theory based on the ground-state two-electron reduced density matrix.Canonical transformation theory from extended normal ordering.Cumulant reconstruction of the three-electron reduced density matrix in the anti-Hermitian contracted Schrödinger equation.Two-electron reduced density matrices from the anti-Hermitian contracted Schrodinger equation: enhanced energies and properties with larger basis sets.Molecular properties from variational reduced-density-matrix theory with three-particle N-representability conditions.Challenges in truncating the hierarchy of time-dependent reduced density matrices equations
P2860
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P2860
Anti-hermitian contracted schrödinger equation: direct determination of the two-electron reduced density matrices of many-electron molecules.
description
2006 nî lūn-bûn
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2006年の論文
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2006年学术文章
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2006年学术文章
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2006年学术文章
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2006年学术文章
@zh-hans
2006年学术文章
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name
Anti-hermitian contracted schr ...... es of many-electron molecules.
@en
Anti-hermitian contracted schr ...... es of many-electron molecules.
@nl
type
label
Anti-hermitian contracted schr ...... es of many-electron molecules.
@en
Anti-hermitian contracted schr ...... es of many-electron molecules.
@nl
prefLabel
Anti-hermitian contracted schr ...... es of many-electron molecules.
@en
Anti-hermitian contracted schr ...... es of many-electron molecules.
@nl
P2860
P1476
Anti-hermitian contracted schr ...... es of many-electron molecules.
@en
P2093
David A Mazziotti
P2860
P304
P356
10.1103/PHYSREVLETT.97.143002
P407
P577
2006-10-06T00:00:00Z