Auxiliary basis expansions for large-scale electronic structure calculations.
about
Density-functional expansion methods: Grand challengesGaussian Multipole Model (GMM)Third-order corrections to random-phase approximation correlation energies.Efficient self-consistent DFT calculation of nondynamic correlation based on the B05 methodGeneralization of the Gaussian electrostatic model: extension to arbitrary angular momentum, distributed multipoles, and speedup with reciprocal space methods.Anisotropic, Polarizable Molecular Mechanics Studies of Inter- and Intramolecular Interactions and Ligand-Macromolecule Complexes. A Bottom-Up Strategy.Density-functional expansion methods: generalization of the auxiliary basis.Improved self-consistent and resolution-of-identity approximated Becke'05 density functional model of nondynamic electron correlation.Fast, accurate evaluation of exact exchange: The occ-RI-K algorithmA variational linear-scaling framework to build practical, efficient next-generation orbital-based quantum force fields.Contracted auxiliary Gaussian basis integral and derivative evaluation.Efficient implementation of the pair atomic resolution of the identity approximation for exact exchange for hybrid and range- separated density functionals.New algorithm for tensor contractions on multi-core CPUs, GPUs, and accelerators enables CCSD and EOM-CCSD calculations with over 1000 basis functions on a single compute node.Cholesky decomposition within local multireference singles and doubles configuration interaction.The 1,4-phenylenediisocyanide dimer: gas-phase properties and insights into organic self-assembled monolayers.Exploring the competition between localization and delocalization of the neutral soliton defect in polyenyl chains with the orbital optimized second order opposite spin method.Two-photon absorption cross sections within equation-of-motion coupled-cluster formalism using resolution-of-the-identity and Cholesky decomposition representations: Theory, implementation, and benchmarks.A fast correlated electronic structure method for computing interaction energies of large van der Waals complexes applied to the fullerene-porphyrin dimer.Dual-basis second-order Moller-Plesset perturbation theory: A reduced-cost reference for correlation calculations.Correction to constrained coupled cluster doubles models based on the second coupled cluster central moment.Reduced-cost sparsity-exploiting algorithm for solving coupled-cluster equations.Large-scale Dirac-Fock-Breit method using density fitting and 2-spinor basis functions.Semi-exact concentric atomic density fitting: reduced cost and increased accuracy compared to standard density fitting.Linear-scaling explicitly correlated treatment of solids: periodic local MP2-F12 method.General implementation of the resolution-of-the-identity and Cholesky representations of electron repulsion integrals within coupled-cluster and equation-of-motion methods: theory and benchmarks.Quartic scaling second-order approximate coupled cluster singles and doubles via tensor hypercontraction: THC-CC2.Atomic orbital-based SOS-MP2 with tensor hypercontraction. II. Local tensor hypercontraction.Hartree-Fock exchange computed using the atomic resolution of the identity approximation.Linear scaling density fitting.Gaussian and plane-wave mixed density fitting for periodic systems.Quantum molecular motion in the mixed ion-radical complex, [(H2O)(H2S)]().Linear scaling multireference singles and doubles configuration interaction.Assessing electronic structure approaches for gas-ligand interactions in metal-organic frameworks: the CO2-benzene complex.Application of the scaled-opposite-spin approximation to algebraic diagrammatic construction schemes of second order.Attractive electron-electron interactions within robust local fitting approximations.A linear-scaling spectral-element method for computing electrostatic potentials.Communication: Multiple-timestep ab initio molecular dynamics with electron correlation.Revised M06-L functional for improved accuracy on chemical reaction barrier heights, noncovalent interactions, and solid-state physics.Linear-scaling multipole-accelerated Gaussian and finite-element Coulomb method.Communication: Quasi-robust local density fitting.
P2860
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P2860
Auxiliary basis expansions for large-scale electronic structure calculations.
description
2005 nî lūn-bûn
@nan
2005 թուականի Ապրիլին հրատարակուած գիտական յօդուած
@hyw
2005 թվականի ապրիլին հրատարակված գիտական հոդված
@hy
2005年の論文
@ja
2005年論文
@yue
2005年論文
@zh-hant
2005年論文
@zh-hk
2005年論文
@zh-mo
2005年論文
@zh-tw
2005年论文
@wuu
name
Auxiliary basis expansions for large-scale electronic structure calculations.
@ast
Auxiliary basis expansions for large-scale electronic structure calculations.
@en
type
label
Auxiliary basis expansions for large-scale electronic structure calculations.
@ast
Auxiliary basis expansions for large-scale electronic structure calculations.
@en
prefLabel
Auxiliary basis expansions for large-scale electronic structure calculations.
@ast
Auxiliary basis expansions for large-scale electronic structure calculations.
@en
P2093
P2860
P356
P1476
Auxiliary basis expansions for large-scale electronic structure calculations.
@en
P2093
Martin Head-Gordon
Peter M W Gill
Yousung Jung
P2860
P304
P356
10.1073/PNAS.0408475102
P407
P577
2005-04-21T00:00:00Z