Efficient evaluation of short-range Hartree-Fock exchange in large molecules and periodic systems.
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A unified set of experimental organometallic data used to evaluate modern theoretical methods.The Role of Porphyrin-Free-Base in the Electronic Structures and Related Properties of N-Fused Carbazole-Zinc Porphyrin Dye Sensitizers.Screened hybrid density functionals for solid-state chemistry and physicsPolymorphism and electronic structure of polyimine and its potential significance for prebiotic chemistry on TitanUnderstanding the electronic structures and absorption properties of porphyrin sensitizers YD2 and YD2-o-C8 for dye-sensitized solar cells.Linear-scaling quantum mechanical methods for excited states.Quantum-chemistry descriptors for photosensitizers based on macrocycles.Can short-range hybrids describe long-range-dependent properties?Implementation and benchmark of a long-range corrected functional in the density functional based tight-binding method.Exploring the structural changes on excitation of a luminescent organic bromine-substituted complex by in-house time-resolved pump-probe diffraction.Half-metallicity of graphene nanoribbons and related systems: a new quantum mechanical El Dorado for nanotechnologies... or a hype for materials scientists?Space group symmetry applied to SCF calculations with periodic boundary conditions and Gaussian orbitals.Transition levels of defect centers in ZnO by hybrid functionals and localized basis set approach.Which density functional is close to CCSD accuracy to describe geometry and interaction energy of small non-covalent dimers? A benchmark study using Gaussian09.Resolutions of the Coulomb operator: VIII. Parallel implementation using the modern programming language X10.Car-Parrinello density matrix search with a first principles fictitious electron mass method for electronic wave function optimization.Hartree-Fock exchange computed using the atomic resolution of the identity approximation.CO2 conversion to methanol on Cu(I) oxide nanolayers and clusters: an electronic structure insight into the reaction mechanism.Shortfall of B3LYP in Reproducing NMR JCH Couplings in Some Isomeric Epoxy Structures with Strong Stereoelectronic Effects: A Benchmark Study on DFT Functionals.Screening methods for linear-scaling short-range hybrid calculations on CPU and GPU architectures.Correlation functional in screened-exchange density functional theory procedures.Performance of range-separated hybrid exchange-correlation functionals for the calculation of magnetic exchange coupling constants of organic diradicals.Hierarchical BiOI nanostructures supported on a metal organic framework as efficient photocatalysts for degradation of organic pollutants in water.Self-consistent second-order Green's function perturbation theory for periodic systems.An efficient implementation of the localized operator partitioning method for electronic energy transfer.Localized operator partitioning method for electronic excitation energies in the time-dependent density functional formalism.Resolutions of the Coulomb operator. VI. Computation of auxiliary integrals.Efficient first-principles electronic dynamics.Long-range corrected density functional theory with accelerated Hartree-Fock exchange integration using a two-Gaussian operator [LC-ωPBE(2Gau)].Gaussian attenuation hybrid scheme applied to the Ernzerhof-Perdew exchange hole model (Gau-PBEh).Molecular-orbital-free algorithm for the excited-state force in time-dependent density functional theory.Why are time-dependent density functional theory excitations in solids equal to band structure energy gaps for semilocal functionals, and how does nonlocal Hartree-Fock-type exchange introduce excitonic effects?Benchmarking of density functionals for a soft but accurate prediction and assignment of (1) H and (13)C NMR chemical shifts in organic and biological molecules.Optical Polarization of Nuclear Spins in Silicon Carbide.Efficient method of evaluation for Gaussian Hartree-Fock exchange operator for Gau-PBE functional.A mathematical and computational review of Hartree–Fock SCF methods in quantum chemistryHONPAS: A linear scaling open-source solution for large system simulations
P2860
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P2860
Efficient evaluation of short-range Hartree-Fock exchange in large molecules and periodic systems.
description
2006 nî lūn-bûn
@nan
2006年の論文
@ja
2006年学术文章
@wuu
2006年学术文章
@zh
2006年学术文章
@zh-cn
2006年学术文章
@zh-hans
2006年学术文章
@zh-my
2006年学术文章
@zh-sg
2006年學術文章
@yue
2006年學術文章
@zh-hant
name
Efficient evaluation of short- ...... olecules and periodic systems.
@en
Efficient evaluation of short- ...... olecules and periodic systems.
@nl
type
label
Efficient evaluation of short- ...... olecules and periodic systems.
@en
Efficient evaluation of short- ...... olecules and periodic systems.
@nl
prefLabel
Efficient evaluation of short- ...... olecules and periodic systems.
@en
Efficient evaluation of short- ...... olecules and periodic systems.
@nl
P2093
P2860
P356
P1476
Efficient evaluation of short- ...... olecules and periodic systems.
@en
P2093
Artur F Izmaylov
Gustavo E Scuseria
Michael J Frisch
P2860
P304
P356
10.1063/1.2347713
P407
P577
2006-09-01T00:00:00Z