Determining dispersion coefficients for polarizable force fields using density functional theory

被引：0

作者：

Mohebifar, Mohamad ^{[3
]}

Johnson, Erin ^{[2
]}

Rowley, Christopher ^{[1
]}

机构：

[1] Mem Univ Newfoundland, Dept Chem, St John, NF, Canada

[2] Dalhousie Univ, Chem, Halifax, NS, Canada

[3] Mem Univ, Chem, St John, NF, Canada

来源：

ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY | 2017年 / 254卷

关键词：

D O I：

暂无

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

308

引用

页数：2

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[1] Coupling density functional theory to polarizable force fields for efficient and accurate Hamiltonian molecular dynamics simulations [J].

Schwoerer, Magnus ;

Breitenfeld, Benedikt ;

Troester, Philipp ;

Bauer, Sebastian ;

Lorenzen, Konstantin ;

Tavan, Paul ;

Mathias, Gerald .

JOURNAL OF CHEMICAL PHYSICS, 2013, 138 (24)

[2] How do extended Lagrangian schemes perform for classical polarizable force fields and density functional theory? [J].

Vitale, Valerio ;

Albaugh, Alex ;

Dziedzic, Jacek ;

Head-Gordon, Teresa ;

Skylaris, Chris-Kriton .

ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2016, 252

[3] Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory [J].

Vitale, Valerio ;

Dziedzic, Jacek ;

Albaugh, Alex ;

Niklasson, Anders M. N. ;

Head-Gordon, Teresa ;

Skylaris, Chris-Kriton .

JOURNAL OF CHEMICAL PHYSICS, 2017, 146 (12)

[4] Anharmonic force fields and thermodynamic functions using density functional theory [J].

Boese, AD ;

Klopper, W ;

Martin, JML .

MOLECULAR PHYSICS, 2005, 103 (6-8) :863-876

[5] Polarizable interatomic force field for TiO2 parametrized using density functional theory [J].

Han, X. J. ;

Bergqvist, L. ;

Dederichs, P. H. ;

Mueller-Krumbhaar, H. ;

Christie, J. K. ;

Scandolo, S. ;

Tangney, P. .

PHYSICAL REVIEW B, 2010, 81 (13)

[6] Anharmonic force fields from density functional theory [J].

Dressler, S ;

Thiel, W .

CHEMICAL PHYSICS LETTERS, 1997, 273 (1-2) :71-78

[7] Analytic cubic and quartic force fields using density-functional theory [J].

Ringholm, Magnus ;

Jonsson, Dan ;

Bast, Radovan ;

Gao, Bin ;

Thorvaldsen, Andreas J. ;

Ekstrom, Ulf ;

Helgaker, Trygve ;

Ruud, Kenneth .

JOURNAL OF CHEMICAL PHYSICS, 2014, 140 (03)

[8] Determining polarizable force fields with electrostatic potentials from quantum mechanical linear response theory [J].

Wang, Hao ;

Yang, Weitao .

ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2016, 252

[9] Determining polarizable force fields with electrostatic potentials from quantum mechanical linear response theory [J].

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Yang, Weitao .

JOURNAL OF CHEMICAL PHYSICS, 2016, 144 (22)

[10] Correcting for dispersion interaction and beyond in density functional theory through force matching [J].

Song, Yang ;

Akin-Ojo, Omololu ;

Wang, Feng .

JOURNAL OF CHEMICAL PHYSICS, 2010, 133 (17)

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