Direct determination of the quantum-mechanical density matrix using the density equation.
about
Strong electron correlation in the decomposition reaction of dioxetanone with implications for firefly bioluminescence.Exploiting the spatial locality of electron correlation within the parametric two-electron reduced-density-matrix method.Strongly contracted canonical transformation theory.Multireference configuration interaction theory using cumulant reconstruction with internal contraction of density matrix renormalization group wave function.A novel interpretation of reduced density matrix and cumulant for electronic structure theories.Activation energies of sigmatropic shifts in propene and acetone enolate from the anti-Hermitian contracted Schrödinger equation.Electron correlation effects in third-order densities.Contracted Schrödinger equation in quantum phase-space.Density cumulant functional theory from a unitary transformation: N-representability, three-particle correlation effects, and application to O4(+).Pair 2-electron reduced density matrix theory using localized orbitals.N-representability-driven reconstruction of the two-electron reduced-density matrix for a real-time time-dependent electronic structure method.Local Hamiltonians for quantitative Green's function embedding methods.Complete active space second-order perturbation theory with cumulant approximation for extended active-space wavefunction from density matrix renormalization group.Communication: A flexible multi-reference perturbation theory by minimizing the Hylleraas functional with matrix product states.Quantal cumulant dynamics: general theory.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.An algebraic operator approach to electronic structure.Photoexcited tautomerization of vinyl alcohol to acetylaldehyde via a conical intersection from contracted Schrödinger theory.Photoexcited conversion of gauche-1,3-butadiene to bicyclobutane via a conical intersection: energies and reduced density matrices from the anti-Hermitian contracted Schrödinger equation.A state-specific partially internally contracted multireference coupled cluster approach.Balancing single- and multi-reference correlation in the chemiluminescent reaction of dioxetanone using the anti-Hermitian contracted Schrödinger equation.Modeling molecule-plasmon interactions using quantized radiation fields within time-dependent electronic structure theory.Orbital-optimized density cumulant functional theory.Strongly correlated mechanisms of a photoexcited radical reaction from the anti-Hermitian contracted Schrödinger equation.Multireference self-consistent-field energies without the many-electron wave function through a variational low-rank two-electron reduced-density-matrix method.Computation of dipole, quadrupole, and octupole surfaces from the variational two-electron reduced density matrix method.An algebraic proof of generalized Wick theorem.State specific equation of motion coupled cluster method in general active space.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.Anti-hermitian contracted schrödinger equation: direct determination of the two-electron reduced density matrices of many-electron molecules.The cumulant two-particle reduced density matrix as a measure of electron correlation and entanglement.Application of variational reduced-density-matrix theory to the potential energy surfaces of the nitrogen and carbon dimers.Application of variational reduced-density-matrix theory to organic molecules.Realization of quantum chemistry without wave functions through first-order semidefinite programming.
P2860
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P2860
Direct determination of the quantum-mechanical density matrix using the density equation.
description
1996 nî lūn-bûn
@nan
1996年の論文
@ja
1996年学术文章
@wuu
1996年学术文章
@zh
1996年学术文章
@zh-cn
1996年学术文章
@zh-hans
1996年学术文章
@zh-my
1996年学术文章
@zh-sg
1996年學術文章
@yue
1996年學術文章
@zh-hant
name
Direct determination of the quantum-mechanical density matrix using the density equation.
@en
Direct determination of the quantum-mechanical density matrix using the density equation.
@nl
type
label
Direct determination of the quantum-mechanical density matrix using the density equation.
@en
Direct determination of the quantum-mechanical density matrix using the density equation.
@nl
prefLabel
Direct determination of the quantum-mechanical density matrix using the density equation.
@en
Direct determination of the quantum-mechanical density matrix using the density equation.
@nl
P1476
Direct determination of the quantum-mechanical density matrix using the density equation.
@en
P2093
P304
P356
10.1103/PHYSREVLETT.76.1039
P407
P577
1996-02-01T00:00:00Z