Teaching Materials (1-1 of 1)

1. Computational Nanoscience, Lecture 4: Geometry Optimization and Seeing What You're Doing

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   Teaching Materials | 13 Feb 2008 | Contributor(s):: Jeffrey C Grossman, Elif Ertekin

   In this lecture, we discuss various methods for finding the ground state structure of a given system by minimizing its energy. Derivative and non-derivative methods are discussed, as well as the importance of the starting guess and how to find or generate good initial structures. We also briefly...