no code implementations • 1 Feb 2021 • Kamyar Akbari Roshan, Mahdi Khajeh Talkhoncheh, Jonathan E. Mueller, William A. Goddard III, Adri C. T. van Duin
To study the impact of copper impurities inside bulk silicon on the electrical properties of the material, one needs to understand the configurational space of copper atoms incorporated inside the silicon lattice.
Materials Science Atomic and Molecular Clusters H.1
no code implementations • 9 Jun 2020 • Mert Y. Sengul, Yao Song, Linglin He, Adri C. T. van Duin, Ying Hung, Tirthankar Dasgupta
Motivated by the problem of optimization of force-field systems in physics using large-scale computer simulations, we consider exploration of a deterministic complex multivariate response surface.