Efficient preconditioning of the electronic structure problem in large scale ab initio molecular dynamics simulations

2015 ◽  
Vol 142 (24) ◽  
pp. 244117 ◽  
Author(s):  
Florian Schiffmann ◽  
Joost VandeVondele
Keyword(s):  
Molecular Dynamics ◽  
Electronic Structure ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Large Scale ◽  
Ab Initio Molecular Dynamics ◽  
Structure Problem ◽  
Dynamics Simulations

An adaptive finite-element method for large-scale ab initio molecular dynamics simulations

2015 ◽  
Vol 17 (47) ◽  
pp. 31444-31452 ◽  
Author(s):  
Eiji Tsuchida ◽  
Yoong-Kee Choe ◽  
Takahiro Ohkubo
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Large Scale ◽  
Polymer Electrolyte Membrane ◽  
Ab Initio Molecular Dynamics ◽  
Adaptive Finite Element Method ◽  
Adaptive Finite Element ◽  
Electrolyte Membrane ◽  
Dynamics Simulations

A snapshot of ab initio molecular dynamics simulations for a polymer electrolyte membrane at low hydration.

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