Tags: first principles

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  1. Convenient and efficient development of Machine Learning Interatomic Potentials

    09 Mar 2021 | | Contributor(s):: Yunxing Zuo

    This tutorial introduces the concepts of machine learning interatomic potentials (ML-IAPs) in materials science, including two components of local environment atomic descriptors and machine learning models.

  2. ME 697R Lecture 5.5A: First Principles Method - Development of Empirical Interatomic Potentials using DFT I

    18 Feb 2020 | | Contributor(s):: Xiulin Ruan

  3. Specific Resistance for Copper Interconnects

    20 Nov 2017 | | Contributor(s):: Daniel A. Valencia-Hoyos, Gustavo A Valencia, Daniel F Mejia, Kuang-Chung Wang, Zhengping Jiang, Gerhard Klimeck, Michael Povolotskyi

    This tool calculates the specific resistance $rho(alpha,beta,gamma)$ based on the atomistic model reported in preprint arXiv:1701.04897