Reconsidering an analytical gradient expression within a divide-and-conquer self-consistent field approach: exact formula and its approximate treatment.

Reconsidering an analytical gradient expression within a divide-and-conquer self-consistent field approach: exact formula and its approximate treatment.

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http://www.wikidata.org/entity/Q51610440
A variational linear-scaling framework to build practical, efficient next-generation orbital-based quantum force fields.Liquid water simulations with the density fragment interaction approach.Quantum mechanical force fields for condensed phase molecular simulations.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.An effective energy gradient expression for divide-and-conquer second-order Møller-Plesset perturbation theory.Parallel implementation of efficient charge-charge interaction evaluation scheme in periodic divide-and-conquer density-functional tight-binding calculations.Three pillars for achieving quantum mechanical molecular dynamics simulations of huge systems: Divide-and-conquer, density-functional tight-binding, and massively parallel computation.Analytic second derivatives of the energy in the fragment molecular orbital method.Analytic gradient for second order Møller-Plesset perturbation theory with the polarizable continuum model based on the fragment molecular orbital method.Interactive quantum chemistry: a divide-and-conquer ASED-MO method.Analytic energy gradient for second-order Møller-Plesset perturbation theory based on the fragment molecular orbital method.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.Graph-based linear scaling electronic structure theory.
P2860

Reconsidering an analytical gradient expression within a divide-and-conquer self-consistent field approach: exact formula and its approximate treatment.

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http://www.wikidata.org/entity/Q51610440
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2011 nî lūn-bûn
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2011年の論文
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2011年学术文章
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name
Reconsidering an analytical gr ...... and its approximate treatment.
@en
Reconsidering an analytical gr ...... and its approximate treatment.
@nl
type
label
Reconsidering an analytical gr ...... and its approximate treatment.
@en
Reconsidering an analytical gr ...... and its approximate treatment.
@nl
prefLabel
Reconsidering an analytical gr ...... and its approximate treatment.
@en
Reconsidering an analytical gr ...... and its approximate treatment.
@nl
P1433
P1476
P2093
P2860
P304
P31
P356
P407
P433
P478
P50
P577
P5875
P698
P356
P1433
P1476
Reconsidering an analytical gr ...... and its approximate treatment.
@en
P2093
P2860
P304
P31
P356
P407
P433
P478
P50
P577
P5875
P698