scholarly journals B-spline tight frame based force matching method

2018 ◽  
Vol 362 ◽  
pp. 208-219 ◽  
Author(s):  
Jianbin Yang ◽  
Guanhua Zhu ◽  
Dudu Tong ◽  
Lanyuan Lu ◽  
Zuowei Shen
Keyword(s):  
Tight Frame ◽  
Matching Method ◽  
B Spline ◽  
Force Matching

Embedded-atom-method tantalum potential developed by the force-matching method

2003 ◽  
Vol 67 (12) ◽  
Author(s):  
Youhong Li ◽  
Donald J. Siegel ◽  
James B. Adams ◽  
Xiang-Yang Liu
Keyword(s):  
Embedded Atom Method ◽  
Matching Method ◽  
Force Matching ◽  
Embedded Atom

scholarly journals Mixing ReaxFF Parameters for Transition Metal Oxides Using Force-Matching Method.

2021 ◽  
Author(s):  
Adam Włodarczyk ◽  
Mariusz Uchroński ◽  
Agata Podsiadły-Paszkowska ◽  
Joanna Irek ◽  
Bartlomiej Szyja
Keyword(s):  
Transition Metal ◽  
Metal Oxides ◽  
Transition Metal Oxides ◽  
Md Simulation ◽  
Matching Method ◽  
Dft Simulation ◽  
Force Matching ◽  
Mixed Transition ◽  
Best Parameters ◽  
Stable Structures

Abstract We present the development of the method for the refitting the ReaxFF parameters for a system consisting of the mixed transition metal oxides. We have tested several methods allowing to calculate the differences between the vectors of the forces acting on atoms obtained from the reference DFT simulation and the parameters-dependent ReaxFF. We conclude that the footrule method yields the best parameters among the investigated options. We then validate the parameters using the system consisting of the hematite supported (TiO2)n clusters. The results indicate the refitted parameters allow to obtain much better geometries of the clusters upon MD simulation on the ReaxFF level, and despite the short timescale lead to the stable structures.

Fitting coarse-grained distribution functions through an iterative force-matching method

2013 ◽  
Vol 139 (12) ◽  
pp. 121906 ◽  
Author(s):  
Lanyuan Lu ◽  
James F. Dama ◽  
Gregory A. Voth
Keyword(s):  
Distribution Functions ◽  
Coarse Grained ◽  
Matching Method ◽  
Force Matching
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