Unrestricted Hartree-Fock based on the fragment molecular orbital method: Energy and its analytic gradient
about
Linear-scaling self-consistent field calculations based on divide-and-conquer method using resolution-of-identity approximation on graphical processing units.Electron-correlated fragment-molecular-orbital calculations for biomolecular and nano systems.Intermediate electrostatic field for the elongation method.Unrestricted density functional theory based on the fragment molecular orbital method for the ground and excited state calculations of large systems.Open-shell pair interaction energy decomposition analysis (PIEDA): formulation and application to the hydrogen abstraction in tripeptides.Analytic second derivatives of the energy in the fragment molecular orbital method.Analytic second derivative of the energy for density functional theory based on the three-body fragment molecular orbital method.
P2860
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P2860
Unrestricted Hartree-Fock based on the fragment molecular orbital method: Energy and its analytic gradient
description
im Juli 2012 veröffentlichter wissenschaftlicher Artikel
@de
scientific article published on 01 July 2012
@en
wetenschappelijk artikel
@nl
наукова стаття, опублікована в липні 2012
@uk
name
Unrestricted Hartree-Fock base ...... ergy and its analytic gradient
@en
Unrestricted Hartree-Fock base ...... ergy and its analytic gradient
@nl
type
label
Unrestricted Hartree-Fock base ...... ergy and its analytic gradient
@en
Unrestricted Hartree-Fock base ...... ergy and its analytic gradient
@nl
prefLabel
Unrestricted Hartree-Fock base ...... ergy and its analytic gradient
@en
Unrestricted Hartree-Fock base ...... ergy and its analytic gradient
@nl
P2093
P2860
P356
P1476
Unrestricted Hartree-Fock base ...... ergy and its analytic gradient
@en
P2093
Dmitri G Fedorov
Hiroya Nakata
Kazuo Kitaura
Satoshi Yokojima
Shinichiro Nakamura
Takeshi Nagata
P2860
P304
P356
10.1063/1.4737860
P407
P50
P577
2012-07-01T00:00:00Z