Application of Screening Functions as Cutoff-Based Alternatives to Ewald Summation in Molecular Dynamics Simulations Using Polarizable Force Fields

2018 ◽  
Vol 14 (2) ◽  
pp. 768-783 ◽  
Author(s):  
Jenel Vatamanu ◽  
Oleg Borodin ◽  
Dmitry Bedrov
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Force Fields ◽  
Ewald Summation ◽  
Polarizable Force Fields ◽  
Dynamics Simulations

scholarly journals Coupling density functional theory to polarizable force fields for efficient and accurate Hamiltonian molecular dynamics simulations

2013 ◽  
Vol 138 (24) ◽  
pp. 244103 ◽  
Author(s):  
Magnus Schwörer ◽  
Benedikt Breitenfeld ◽  
Philipp Tröster ◽  
Sebastian Bauer ◽  
Konstantin Lorenzen ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Molecular Dynamics Simulations ◽  
Density Functional ◽  
Force Fields ◽  
Functional Theory ◽  
Polarizable Force Fields ◽  
Dynamics Simulations

scholarly journals Doping in Garnet-Type Electrolytes: Kinetic and Thermodynamic Effects from Molecular Dynamics Simulations

2019 ◽  
Author(s):  
Matthieu Mottet ◽  
Aris Marcolongo ◽  
Ivano Tavernelli ◽  
Teodoro Laino
Keyword(s):  
Molecular Dynamics ◽  
Molecular Modeling ◽  
Molecular Dynamics Simulations ◽  
Force Fields ◽  
Polarizable Force Fields ◽  
Thermodynamic Effects ◽  
Dynamics Simulations ◽  
The Impact

Molecular modeling using polarizable force fields of W-doped lithium containing garnets to understand the various aspect of the impact of doping on the lithium dynamics and conductivity.<br>

scholarly journals Doping in Garnet-Type Electrolytes: Kinetic and Thermodynamic Effects from Molecular Dynamics Simulations

2019 ◽  
Author(s):  
Matthieu Mottet ◽  
Aris Marcolongo ◽  
Ivano Tavernelli ◽  
Teodoro Laino
Keyword(s):  
Molecular Dynamics ◽  
Molecular Modeling ◽  
Molecular Dynamics Simulations ◽  
Force Fields ◽  
Polarizable Force Fields ◽  
Thermodynamic Effects ◽  
Dynamics Simulations ◽  
The Impact

Molecular modeling using polarizable force fields of W-doped lithium containing garnets to understand the various aspect of the impact of doping on the lithium dynamics and conductivity.<br>

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