Pre-selective screening for matrix elements in linear-scaling exact exchange calculations. - Wikidata - awgldk - TriplyDB

Pre-selective screening for matrix elements in linear-scaling exact exchange calculations.

Pre-selective screening for matrix elements in linear-scaling exact exchange calculations.

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Communication: A reduced scaling J-engine based reformulation of SOS-MP2 using graphics processing units.Communication: An effective linear-scaling atomic-orbital reformulation of the random-phase approximation using a contracted double-Laplace transformation.A tunable azine covalent organic framework platform for visible light-induced hydrogen generation.Linear-scaling calculation of Hartree-Fock exchange energy with non-orthogonal generalised Wannier functions.Single-Site Photocatalytic H2 Evolution from Covalent Organic Frameworks with Molecular Cobaloxime Co-Catalysts.Short-range second order screened exchange correction to RPA correlation energies.Distance-including rigorous upper bounds and tight estimates for two-electron integrals over long- and short-range operators.Screening methods for linear-scaling short-range hybrid calculations on CPU and GPU architectures.Low-scaling first-order properties within second-order Møller-Plesset perturbation theory using Cholesky decomposed density matrices.Cholesky-decomposed density MP2 with density fitting: accurate MP2 and double-hybrid DFT energies for large systems.Efficient method of evaluation for Gaussian Hartree-Fock exchange operator for Gau-PBE functional.Topochemical conversion of an imine- into a thiazole-linked covalent organic framework enabling real structure analysis.

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Pre-selective screening for matrix elements in linear-scaling exact exchange calculations.

http://www.wikidata.org/entity/Q51232559

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2013 nî lūn-bûn

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2013年の論文

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2013年学术文章

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Pre-selective screening for ma ...... g exact exchange calculations.

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Pre-selective screening for ma ...... g exact exchange calculations.

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Pre-selective screening for ma ...... g exact exchange calculations.

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Pre-selective screening for ma ...... g exact exchange calculations.

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Pre-selective screening for ma ...... g exact exchange calculations.

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Journal of Chemical Physics

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Pre-selective screening for ma ...... g exact exchange calculations.

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Christian Ochsenfeld

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Jörg Kussmann

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P2860

GPU-accelerated molecular modeling coming of age

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Excited-State Electronic Structure with Configuration Interaction Singles and Tamm-Dancoff Time-Dependent Density Functional Theory on Graphical Processing Units.

Semiempirical Quantum Chemical Calculations Accelerated on a Hybrid Multicore CPU-GPU Computing Platform.

Uncontracted Rys Quadrature Implementation of up to G Functions on Graphical Processing Units.

Routine Microsecond Molecular Dynamics Simulations with AMBER on GPUs. 1. Generalized Born.

Dynamic Precision for Electron Repulsion Integral Evaluation on Graphical Processing Units (GPUs).

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Quantum Chemistry on Graphical Processing Units. 1. Strategies for Two-Electron Integral Evaluation.

Linear-scaling method for calculating nuclear magnetic resonance chemical shifts using gauge-including atomic orbitals within Hartree-Fock and density-functional theory.

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134114

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scholarly article

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10.1063/1.4796441

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13

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2013-04-01T00:00:00Z

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23574215

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