Escaping the symmetry dilemma through a pair-density interpretation of spin-density functional theory.
about
Describing static correlation in bond dissociation by Kohn-Sham density functional theory.Prescription for the design and selection of density functional approximations: more constraint satisfaction with fewer fits.Density functional theory for transition metals and transition metal chemistry.Why are GGAs so accurate for reaction kinetics on surfaces? Systematic comparison of hybrid vs. nonhybrid DFT for representative reactions.Reference electronic structure calculations in one dimension.Exchange coupling in carboxylato-bridged dinuclear copper(II) compounds: a density functional study.Electronic structure and molecular dynamics of breaking the RO-NO2 bond.Adiabatic connection for strictly correlated electrons.Towards the blackbox computation of magnetic exchange coupling parameters in polynuclear transition-metal complexes: theory, implementation, and application.About the calculation of exchange coupling constants in polynuclear transition metal complexes.Toward an automated analysis of exchange pathways in spin-coupled systems.Communication: self-interaction correction with unitary invariance in density functional theory.Considerations on describing non-singlet spin states in variational second order density matrix methods.Multireference spin-adapted variant of density functional theory.Guaranteed convergence of the Kohn-Sham equations.Orbital- and state-dependent functionals in density-functional theory.Excitations in time-dependent density-functional theory.Undoing static correlation: long-range charge transfer in time-dependent density-functional theory.A multiconfigurational hybrid density-functional theory.Charge transfer in time-dependent density-functional theory via spin-symmetry breakingThermoelectric Properties of Solution-Processed n-Doped Ladder-Type Conducting PolymersDensity matrix renormalization group with efficient dynamical electron correlation through range separationSpin in density-functional theoryOn the definition of local spin in relativistic and nonrelativistic quantum chemistryEXCHANGE-CORRELATION FUNCTIONALS FROM THE IDENTICAL-PARTICLE ORNSTEIN-ZERNIKE EQUATION: BASIC FORMULATION AND NUMERICAL ALGORITHMSSpin Symmetry Requirements in Density Functional Theory: The Proper Way to Predict Magnetic Coupling Constants in Molecules and SolidsThe structural and electronic properties of compound SnmOn clusters studied by the Density Functional TheoryFullerene C80: Are there still more isomers?
P2860
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P2860
Escaping the symmetry dilemma through a pair-density interpretation of spin-density functional theory.
description
1995 nî lūn-bûn
@nan
1995年の論文
@ja
1995年学术文章
@wuu
1995年学术文章
@zh
1995年学术文章
@zh-cn
1995年学术文章
@zh-hans
1995年学术文章
@zh-my
1995年学术文章
@zh-sg
1995年學術文章
@yue
1995年學術文章
@zh-hant
name
Escaping the symmetry dilemma ...... pin-density functional theory.
@en
Escaping the symmetry dilemma ...... pin-density functional theory.
@nl
type
label
Escaping the symmetry dilemma ...... pin-density functional theory.
@en
Escaping the symmetry dilemma ...... pin-density functional theory.
@nl
prefLabel
Escaping the symmetry dilemma ...... pin-density functional theory.
@en
Escaping the symmetry dilemma ...... pin-density functional theory.
@nl
P2093
P2860
P356
P1433
P1476
Escaping the symmetry dilemma ...... pin-density functional theory.
@en
P2093
P2860
P304
P356
10.1103/PHYSREVA.51.4531
P407
P577
1995-06-01T00:00:00Z