Scientific computing is the field of study concerned with constructing mathematical models and quantitative analysis techniques and using computers to analyze and solve scientific problems. In practical use, it is typically the application of computer simulation and other forms of computation to problems in various scientific disciplines.
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Computational Nanoscience, Lecture 4: Geometry Optimization and Seeing What You're Doing
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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...