An efficient and stable hybrid extended Lagrangian/self-consistent field scheme for solving classical mutual induction.
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Truncated Conjugate Gradient: An Optimal Strategy for the Analytical Evaluation of the Many-Body Polarization Energy and Forces in Molecular Simulations.An empirical extrapolation scheme for efficient treatment of induced dipoles.Assessing many-body contributions to intermolecular interactions of the AMOEBA force field using energy decomposition analysis of electronic structure calculations.Fast divide-and-conquer algorithm for evaluating polarization in classical force fields.Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory.TINKTEP: A fully self-consistent, mutually polarizable QM/MM approach based on the AMOEBA force field.Mapping the Drude polarizable force field onto a multipole and induced dipole model.The truncated conjugate gradient (TCG), a non-iterative/fixed-cost strategy for computing polarization in molecular dynamics: Fast evaluation of analytical forces.Next generation extended Lagrangian first principles molecular dynamics.
P2860
Q37581587-84821989-2F6B-467C-B612-4F3C7535213AQ42723887-7F54E459-2E79-469D-B21C-06CDD53DA270Q46000534-CF4A65C1-F561-48AE-96E9-7F0FAB9C77B3Q46107996-3C1937B7-5EC5-4030-B1DE-08D5FA5A52BAQ46458247-44433DD7-8DCC-4404-AE6D-3D34AD83C489Q46590759-C5BADA07-44E8-47D6-A03C-7365CC368C57Q47309784-BC4BB892-EE50-4226-BBCA-CF4F2732F465Q47622045-DDC2535E-B690-4229-90A3-2B4DC8C40A49Q47733543-87C1782F-4A60-4059-BFC6-95915CBCD9A9
P2860
An efficient and stable hybrid extended Lagrangian/self-consistent field scheme for solving classical mutual induction.
description
2015 nî lūn-bûn
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2015年の論文
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2015年学术文章
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2015年学术文章
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2015年学术文章
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2015年学术文章
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2015年学术文章
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2015年学术文章
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2015年學術文章
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name
An efficient and stable hybrid ...... ng classical mutual induction.
@en
An efficient and stable hybrid ...... ng classical mutual induction.
@nl
type
label
An efficient and stable hybrid ...... ng classical mutual induction.
@en
An efficient and stable hybrid ...... ng classical mutual induction.
@nl
prefLabel
An efficient and stable hybrid ...... ng classical mutual induction.
@en
An efficient and stable hybrid ...... ng classical mutual induction.
@nl
P2093
P2860
P356
P1476
An efficient and stable hybrid ...... ng classical mutual induction.
@en
P2093
Alex Albaugh
Omar Demerdash
Teresa Head-Gordon
P2860
P304
P356
10.1063/1.4933375
P407
P577
2015-11-01T00:00:00Z