Accelerating self-consistent field convergence with the augmented Roothaan-Hall energy function.
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Discovering chemistry with an ab initio nanoreactor.Human Cytomegalovirus variant peptides adapt by decreasing their total coordination upon binding to a T cell receptorStructure of aryl O-demethylase offers molecular insight into a catalytic tyrosine-dependent mechanism.Non-linear eigensolver-based alternative to traditional SCF methods.Rhorix: An interface between quantum chemical topology and the 3D graphics program blender.Communication: A difference density picture for the self-consistent field ansatz.On the equivalence of LIST and DIIS methods for convergence acceleration.Communication: Linear-expansion shooting techniques for accelerating self-consistent field convergence.Comparison of self-consistent field convergence acceleration techniquesAn analysis for the DIIS acceleration method used in quantum chemistry calculationsReal-time quantum chemistry
P2860
Q30600498-7D5A1F36-8813-4BD1-A4FB-3C02E6EAC4CDQ36637098-37262E3A-F716-4A5A-8A6C-89AC859CF067Q42290721-41DA277D-7E21-4867-866A-754A9FF01C02Q43919508-A68460C7-4A77-416E-A13C-D4631CF98C95Q44694357-E6F31927-56EC-464E-8F43-C1C5E61EDC64Q45959935-7229F776-8D97-4C23-9A26-9791EE6C4BABQ50921541-20917F61-8597-4DBE-BE47-9B7C034B577DQ51552287-BEE7309B-20F1-4F01-831A-74374AC9B2F9Q56432066-92EDB58D-6B50-41CA-8D58-2B9249B9DE4BQ56432068-584285F7-2457-4E3A-AAEA-9F235B63CFA6Q57905322-BAFD7C14-7EC0-47F0-9CF2-72DF6048C77D
P2860
Accelerating self-consistent field convergence with the augmented Roothaan-Hall energy function.
description
2010 nî lūn-bûn
@nan
2010 թուականի Փետրուարին հրատարակուած գիտական յօդուած
@hyw
2010 թվականի փետրվարին հրատարակված գիտական հոդված
@hy
2010年の論文
@ja
2010年学术文章
@wuu
2010年学术文章
@zh-cn
2010年学术文章
@zh-hans
2010年学术文章
@zh-my
2010年学术文章
@zh-sg
2010年學術文章
@yue
name
Accelerating self-consistent f ...... Roothaan-Hall energy function.
@ast
Accelerating self-consistent f ...... Roothaan-Hall energy function.
@en
type
label
Accelerating self-consistent f ...... Roothaan-Hall energy function.
@ast
Accelerating self-consistent f ...... Roothaan-Hall energy function.
@en
prefLabel
Accelerating self-consistent f ...... Roothaan-Hall energy function.
@ast
Accelerating self-consistent f ...... Roothaan-Hall energy function.
@en
P2860
P356
P1476
Accelerating self-consistent f ...... Roothaan-Hall energy function.
@en
P2093
Weitao Yang
Xiangqian Hu
P2860
P304
P356
10.1063/1.3304922
P407
P577
2010-02-01T00:00:00Z