Realization of quantum chemistry without wave functions through first-order semidefinite programming.
about
Modeling the influence of a laser pulse on the potential energy surface in optimal molecular control theory.N-representability of the Jastrow wave function pair density of the lowest-order.Strong electron correlation in the decomposition reaction of dioxetanone with implications for firefly bioluminescence.A tractable and accurate electronic structure method for static correlations: the perfect hextuples model.Activation energies of sigmatropic shifts in propene and acetone enolate from the anti-Hermitian contracted Schrödinger equation.Finite-size scaling for quantum criticality using the finite-element method.A size extensive energy functional derived from a double configuration interaction approach: the role of 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.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.Photoexcited tautomerization of vinyl alcohol to acetylaldehyde via a conical intersection from contracted Schrödinger theory.Enhanced Constraints for Accurate Lower Bounds on Many-Electron Quantum Energies from Variational Two-Electron Reduced Density Matrix Theory.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.Anti-hermitian contracted schrödinger equation: direct determination of the two-electron reduced density matrices of many-electron molecules.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.Active-space N-representability constraints for variational two-particle reduced density matrix calculations.
P2860
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P2860
Realization of quantum chemistry without wave functions through first-order semidefinite programming.
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
Realization of quantum chemist ...... rder semidefinite programming.
@en
Realization of quantum chemist ...... rder semidefinite programming.
@nl
type
label
Realization of quantum chemist ...... rder semidefinite programming.
@en
Realization of quantum chemist ...... rder semidefinite programming.
@nl
prefLabel
Realization of quantum chemist ...... rder semidefinite programming.
@en
Realization of quantum chemist ...... rder semidefinite programming.
@nl
P2860
P1476
Realization of quantum chemist ...... rder semidefinite programming.
@en
P2093
David A Mazziotti
P2860
P304
P356
10.1103/PHYSREVLETT.93.213001
P407
P577
2004-11-15T00:00:00Z