Computational Nanoscience, Lecture 4: Geometry Optimization and Seeing What You're Doing
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Abstract
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 touch on the importance of visualizing your structures and the broad range of file formats for keeping structural data.
Credits
Nanoscale Science and Engineering C242/Physics C203
University of California, Berkeley
University of California, Berkeley
Cite this work
Researchers should cite this work as follows:
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Jeffrey C Grossman; Elif Ertekin (2008), "Computational Nanoscience, Lecture 4: Geometry Optimization and Seeing What You're Doing," https://nanohub.org/resources/4035.