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Autor:
Weiss, Elan J.
Ab initio computational methods such as density-functional theory (DFT) allow us to calculate the ground state properties of a system by (approximately) solving (a modified) Schrodinger's equation. While DFT is a powerful tool in atomistic modeling,
Autor:
Weiss, Elan J., Ward, Logan, Oberdorfer, Christian, Withrow, Travis, Riegner, David C., Agrawal, Anupriya, Windl, Wolfgang
A critical limitation to the wide-scale use of classical molecular dynamics for alloy design is the limited availability of suitable interatomic potentials. Here, we introduce the Rapid Alloy Method for Producing Accurate General Empirical Potentials
Externí odkaz:
http://arxiv.org/abs/2208.02223
Developing reliable interatomic potential models with quantified predictive accuracy is crucial for atomistic simulations. Commonly used potentials, such as those constructed through the embedded atom method (EAM), are derived from semi-empirical con
Externí odkaz:
http://arxiv.org/abs/2208.02374
Akademický článek
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Publikováno v:
Journal of Applied Physics; 9/28/2019, Vol. 126 Issue 12, pN.PAG-N.PAG, 5p, 3 Graphs