A generating equation for mixing rules and two new mixing rules for interatomic potential energy parameters

2004 ◽  
Vol 25 (5) ◽  
pp. 660-668 ◽  
Author(s):  
Ali Khalaf Al-Matar ◽  
David A. Rockstraw
Keyword(s):  
Potential Energy ◽  
Interatomic Potential ◽  
Mixing Rules ◽  
Energy Parameters

Substantiation of a Method for Obtaining Interatomic Potential Energy Parameters

1963 ◽  
Vol 39 (2) ◽  
pp. 493-494 ◽  
Author(s):  
Erhard W. Rothe ◽  
R. H. Neynaber ◽  
Burton W. Scott ◽  
S. M. Trujillo ◽  
P. K. Rol
Keyword(s):  
Potential Energy ◽  
Interatomic Potential ◽  
Energy Parameters

scholarly journals De novo exploration and self-guided learning of potential-energy surfaces

2019 ◽  
Vol 5 (1) ◽  
Author(s):  
Noam Bernstein ◽  
Gábor Csányi ◽  
Volker L. Deringer
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Materials Science ◽  
De Novo ◽  
Interatomic Potential ◽  
Single Point ◽  
Small Unit ◽  
Wide Range ◽  
Unit Cells ◽  
Energy Surfaces

Abstract Interatomic potential models based on machine learning (ML) are rapidly developing as tools for material simulations. However, because of their flexibility, they require large fitting databases that are normally created with substantial manual selection and tuning of reference configurations. Here, we show that ML potentials can be built in a largely automated fashion, exploring and fitting potential-energy surfaces from the beginning (de novo) within one and the same protocol. The key enabling step is the use of a configuration-averaged kernel metric that allows one to select the few most relevant and diverse structures at each step. The resulting potentials are accurate and robust for the wide range of configurations that occur during structure searching, despite only requiring a relatively small number of single-point DFT calculations on small unit cells. We apply the method to materials with diverse chemical nature and coordination environments, marking an important step toward the more routine application of ML potentials in physics, chemistry, and materials science.

scholarly journals Optimization of Potential-Energy Parameters for Folding of Several Proteins

2004 ◽  
Vol 44 (3) ◽  
pp. 594 ◽  
Author(s):  
Lee Julian ◽  
Kim Seung-Yeon ◽  
Lee Jooyoung
Keyword(s):  
Potential Energy ◽  
Energy Parameters

An ab Initio Study of van der Waals Potential Energy Parameters for Silver Clusters

2011 ◽  
Vol 115 (11) ◽  
pp. 2332-2339 ◽  
Author(s):  
Vesa Hänninen ◽  
Markus Korpinen ◽  
Qinghua Ren ◽  
Robert Hinde ◽  
Lauri Halonen
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Van Der Waals ◽  
Silver Clusters ◽  
Ab Initio Study ◽  
Energy Parameters
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