The reduced density matrix method for electronic structure calculations and the role of three-index representability conditions.
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Detecting multipartite entanglementA well-scaling natural orbital theoryModeling the influence of a laser pulse on the potential energy surface in optimal molecular control theory.Strong electron correlation in the decomposition reaction of dioxetanone with implications for firefly bioluminescence.Isomerization of nitrosomethane to formaldoxime: energies, geometries, and frequencies from the parametric variational two-electron reduced-density-matrix method.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.Restricted active space spin-flip configuration interaction: theory and examples for multiple spin flips with odd numbers of electrons.A size extensive energy functional derived from a double configuration interaction approach: the role of N representability conditions.Direct variational determination of the two-electron reduced density matrix for doubly occupied-configuration-interaction wave functions: The influence of three-index N-representability conditions.Ligand non-innocence and strong correlation in manganese superoxide dismutase mimics.Subsystem constraints in variational second order density matrix optimization: curing the dissociative behavior.Variational two-particle density matrix calculation for the Hubbard model below half filling using spin-adapted lifting conditions.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.Global solutions of restricted open-shell Hartree-Fock theory from semidefinite programming with applications to strongly correlated quantum systems.Structure of fermionic density matrices: complete N-representability conditions.Strongly correlated barriers to rotation from parametric two-electron reduced-density-matrix methods in application to the isomerization of diazene.Enhanced Constraints for Accurate Lower Bounds on Many-Electron Quantum Energies from Variational Two-Electron Reduced Density Matrix Theory.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.The electronic ground-state energy problem: a new reduced density matrix approach.Cumulant decomposition of reduced density matrices, multireference normal ordering, and Wicks theorem: A spin-free approach.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.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.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.Active-space N-representability constraints for variational two-particle reduced density matrix calculations.
P2860
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P2860
The reduced density matrix method for electronic structure calculations and the role of three-index representability conditions.
description
2004 nî lūn-bûn
@nan
2004年の論文
@ja
2004年学术文章
@wuu
2004年学术文章
@zh
2004年学术文章
@zh-cn
2004年学术文章
@zh-hans
2004年学术文章
@zh-my
2004年学术文章
@zh-sg
2004年學術文章
@yue
2004年學術文章
@zh-hant
name
The reduced density matrix met ...... x representability conditions.
@en
The reduced density matrix met ...... x representability conditions.
@nl
type
label
The reduced density matrix met ...... x representability conditions.
@en
The reduced density matrix met ...... x representability conditions.
@nl
prefLabel
The reduced density matrix met ...... x representability conditions.
@en
The reduced density matrix met ...... x representability conditions.
@nl
P2093
P356
P1476
The reduced density matrix met ...... ex representability conditions
@en
P2093
Jerome K Percus
Michael L Overton
Zhengji Zhao
P304
P356
10.1063/1.1636721
P407
P577
2004-02-01T00:00:00Z