Density functional theory with correct long-range asymptotic behavior.
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Outer-valence Electron Spectra of Prototypical Aromatic Heterocycles from an Optimally Tuned Range-Separated Hybrid Functional.Limitations of high-intensity soft X-ray laser fields for the characterisation of water chemistry: Coulomb explosion of the octamer water cluster.Density functional theory and hydrogen bonds: are we there yet?Angle-dependent strong-field molecular ionization rates with tuned range-separated time-dependent density functional theory.Charge transfer excitations from particle-particle random phase approximation-Opportunities and challenges arising from two-electron deficient systems.Density functional study of tetraphenylporphyrin long-range exciton couplingExcited states properties of organic molecules: from density functional theory to the GW and Bethe-Salpeter Green's function formalisms.Ab initio and semi-empirical Molecular Dynamics simulations of chemical reactions in isolated molecules and in clusters.Calculation of transition dipole moment in fluorescent proteins--towards efficient energy transfer.Implementation and benchmark of a long-range corrected functional in the density functional based tight-binding method.Assessment of a Coulomb-attenuated exchange-correlation energy functional.Variational grand-canonical electronic structure method for open systems.Simulations of light induced processes in water based on ab initio path integrals molecular dynamics. II. Photoionization.Simulation of time resolved photoelectron spectra with Stieltjes imaging illustrated on ultrafast internal conversion in pyrazine.Ligand influence on the electronic spectra of monocationic copper-bipyridine complexes.Coupled-cluster based approach for core-level states in condensed phase: Theory and application to different protonated forms of aqueous glycine.Subspace formulation of time-dependent density functional theory for large-scale calculations.Donor and acceptor levels of organic photovoltaic compounds from first principles.Explaining the symmetry breaking observed in the endofullerenes H2@C60, HF@C60, and H2O@C60.Optical absorption in donor-acceptor polymers--alternating vs. random.Scrutinizing "Invisible" astatine: A challenge for modern density functionals.Multiconfiguration optimized effective potential method for a density-functional treatment of static correlation.An assessment of low-lying excitation energies and triplet instabilities of organic molecules with an ab initio Bethe-Salpeter equation approach and the Tamm-Dancoff approximation.Enhancing charge mobilities in organic semiconductors by selective fluorination: a design approach based on a quantum mechanical perspective.Communication: Recovering the flat-plane condition in electronic structure theory at semi-local DFT cost.A reference-free stockholder partitioning method based on the force on electrons.Electronic structure of BN-aromatics: Choice of reliable computational tools.On describing the optoelectronic characteristics of poly(benzodithiophene-co-quinoxaline)-fullerene complexes: the influence of optimally tuned density functionals.Koopmans' springs to life.Understanding the effects of electronic polarization and delocalization on charge-transport levels in oligoacene systems.Performance of range-separated hybrid exchange-correlation functionals for the calculation of magnetic exchange coupling constants of organic diradicals.Introducing constricted variational density functional theory in its relaxed self-consistent formulation (RSCF-CV-DFT) as an alternative to adiabatic time dependent density functional theory for studies of charge transfer transitions.Derivative discontinuity, bandgap and lowest unoccupied molecular orbital in density functional theory.Ab initio calculation of the electronic absorption spectrum of liquid water.Time-dependent quantum simulation of coronene photoemission spectra.Global and local curvature in density functional theory.Dielectric response of periodic systems from quantum Monte Carlo calculations.Resolutions of the Coulomb operator. VI. Computation of auxiliary integrals.Long-range corrected hybrid functionals for π-conjugated systems: dependence of the range-separation parameter on conjugation length.Simulations of light induced processes in water based on ab initio path integrals molecular dynamics. I. Photoabsorption.
P2860
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P2860
Density functional theory with correct long-range asymptotic behavior.
description
2005 nî lūn-bûn
@nan
2005年の論文
@ja
2005年学术文章
@wuu
2005年学术文章
@zh
2005年学术文章
@zh-cn
2005年学术文章
@zh-hans
2005年学术文章
@zh-my
2005年学术文章
@zh-sg
2005年學術文章
@yue
2005年學術文章
@zh-hant
name
Density functional theory with correct long-range asymptotic behavior.
@en
Density functional theory with correct long-range asymptotic behavior.
@nl
type
label
Density functional theory with correct long-range asymptotic behavior.
@en
Density functional theory with correct long-range asymptotic behavior.
@nl
prefLabel
Density functional theory with correct long-range asymptotic behavior.
@en
Density functional theory with correct long-range asymptotic behavior.
@nl
P1476
Density functional theory with correct long-range asymptotic behavior.
@en
P2093
Daniel Neuhauser
P304
P356
10.1103/PHYSREVLETT.94.043002
P407
P577
2005-02-02T00:00:00Z
P698
P818
cond-mat/0408664