Self-consistent embedding of density-matrix renormalization group wavefunctions in a density functional environment.
about
Photophysical properties and the NO photorelease mechanism of a ruthenium nitrosyl model complex investigated using the CASSCF-in-DFT embedding approach.Serenity: A subsystem quantum chemistry program.Orthogonality of embedded wave functions for different states in frozen-density embedding theory.Density-matrix renormalization group algorithm with multi-level active space.Erratum: "Self-consistent embedding of density-matrix renormalization group wavefunctions in a density functional environment" [J. Chem. Phys. 142, 044111 (2015)].First time combination of frozen density embedding theory with the algebraic diagrammatic construction scheme for the polarization propagator of second order.A projected approximation to strongly contracted N-electron valence perturbation theory for DMRG wavefunctions.Density matrix renormalization group with efficient dynamical electron correlation through range separationPart and whole in wavefunction/DFT embedding
P2860
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P2860
Self-consistent embedding of density-matrix renormalization group wavefunctions in a density functional environment.
description
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name
Self-consistent embedding of d ...... ensity functional environment.
@en
Self-consistent embedding of d ...... ensity functional environment.
@nl
type
label
Self-consistent embedding of d ...... ensity functional environment.
@en
Self-consistent embedding of d ...... ensity functional environment.
@nl
prefLabel
Self-consistent embedding of d ...... ensity functional environment.
@en
Self-consistent embedding of d ...... ensity functional environment.
@nl
P2093
P2860
P50
P356
P1476
Self-consistent embedding of d ...... ensity functional environment.
@en
P2093
Sebastian Keller
Thomas Dresselhaus
Yingjin Ma
P2860
P304
P356
10.1063/1.4906152
P407
P577
2015-01-01T00:00:00Z