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

By Jeffrey C Grossman1, Elif Ertekin2

1. Massachusetts Institute of Technology 2. University of Illinois at Urbana-Champaign

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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

Cite this work

Researchers should cite this work as follows:

  • Jeffrey C Grossman; Elif Ertekin (2008), "Computational Nanoscience, Lecture 4: Geometry Optimization and Seeing What You're Doing," http://nanohub.org/resources/4035.

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