Extension of linear-scaling divide-and-conquer-based correlation method to coupled cluster theory with singles and doubles excitations.
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Using quantum mechanical approaches to study biological systemsElectron-correlated fragment-molecular-orbital calculations for biomolecular and nano systems.How does it become possible to treat delocalized and/or open-shell systems in fragmentation-based linear-scaling electronic structure calculations? The case of the divide-and-conquer method.Divide-and-Conquer Hartree-Fock Calculations on Proteins.Kinetic energy decomposition scheme based on information theory.An effective energy gradient expression for divide-and-conquer second-order Møller-Plesset perturbation theory.Analytical energy gradient based on spin-free infinite-order Douglas-Kroll-Hess method with local unitary transformation.Similarity-transformed perturbation theory on top of truncated local coupled cluster solutions: Theory and applications to intermolecular interactions.A divide-conquer-recombine algorithmic paradigm for large spatiotemporal quantum molecular dynamics simulations.Computerized implementation of higher-order electron-correlation methods and their linear-scaling divide-and-conquer extensions.Optimization of the linear-scaling local natural orbital CCSD(T) method: Redundancy-free triples correction using Laplace transform.Three pillars for achieving quantum mechanical molecular dynamics simulations of huge systems: Divide-and-conquer, density-functional tight-binding, and massively parallel computation.Correlated natural transition orbitals for core excitation energies in multilevel coupled cluster models.The divide-and-conquer second-order proton propagator method based on nuclear orbital plus molecular orbital theory for the efficient computation of proton binding energies.Orbital spaces in the divide-expand-consolidate coupled cluster method.A refined cluster-in-molecule local correlation approach for predicting the relative energies of large systems.Extension of accompanying coordinate expansion and recurrence relation method for general-contraction basis sets.Two-level hierarchical parallelization of second-order Møller-Plesset perturbation calculations in divide-and-conquer method.Dynamic hyperpolarizability calculations of large systems: the linear-scaling divide-and-conquer approach.Reconsidering an analytical gradient expression within a divide-and-conquer self-consistent field approach: exact formula and its approximate treatment.Automated incremental scheme for explicitly correlated methods.Divide-and-conquer-based linear-scaling approach for traditional and renormalized coupled cluster methods with single, double, and noniterative triple excitations.Linear-scaling atomic orbital-based second-order Møller-Plesset perturbation theory by rigorous integral screening criteria.Simulations of the synthesis of boron-nitride nanostructures in a hot, high pressure gas volume.Linear scaling coupled cluster method with correlation energy based error controlThe divide–expand–consolidate MP2 scheme goes massively parallelMP2 energy and density for large molecular systems with internal error control using the Divide-Expand-Consolidate schemeSubsystem density-functional theory
P2860
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P2860
Extension of linear-scaling divide-and-conquer-based correlation method to coupled cluster theory with singles and doubles excitations.
description
2008 nî lūn-bûn
@nan
2008年の論文
@ja
2008年学术文章
@wuu
2008年学术文章
@zh
2008年学术文章
@zh-cn
2008年学术文章
@zh-hans
2008年学术文章
@zh-my
2008年学术文章
@zh-sg
2008年學術文章
@yue
2008年學術文章
@zh-hant
name
Extension of linear-scaling di ...... ngles and doubles excitations.
@en
Extension of linear-scaling di ...... ngles and doubles excitations.
@nl
type
label
Extension of linear-scaling di ...... ngles and doubles excitations.
@en
Extension of linear-scaling di ...... ngles and doubles excitations.
@nl
prefLabel
Extension of linear-scaling di ...... ngles and doubles excitations.
@en
Extension of linear-scaling di ...... ngles and doubles excitations.
@nl
P2860
P356
P1476
Extension of linear-scaling di ...... ngles and doubles excitations.
@en
P2093
Masato Kobayashi
P2860
P304
P356
10.1063/1.2956490
P407
P50
P577
2008-07-01T00:00:00Z