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Computational Catalysis with Density Functional Theory
08 Aug 2018 | Contributor(s):: Kevin Greenman, Peilin Liao
Heterogeneous catalysis is used in a significant portion of production processes in the industrialized world, which makes maximizing the efficiency of catalysts a high priority. However, the immense number of candidates for new catalysts precludes the possibility of testing all of them by...
Fundamentals of Phonon Transport Modeling L4: Anharmonic Lattice dynamics, First Principles
04 Jan 2017 | | Contributor(s):: Alan McGaughey, Xiulin Ruan
Part of the 2016 IMECE Tutorial: Fundamentals of Phonon Transport Modeling: Formulation, Implementation, and Applications.
Tight Binding Parameters by DFT mapping
12 Sep 2012 | | Contributor(s):: Yaohua Tan, Michael Povolotskyi, Tillmann Christoph Kubis, Yu He, Zhengping Jiang, Timothy Boykin, Gerhard Klimeck
The Empirical Tight Binding(ETB) method is widely used in atomistic device simulations. The reliability of such simulations depends very strongly on the choice of basis sets and the ETB parameters. The traditional way of obtaining the ETB parameters is by fitting to experiment data,or critical...