Computational Nanoscience, Lecture 4: Geometry Optimization and Seeing What You're Doing
- Molecular Orbital Theory
- UV/Vis Spectra simulator
- Computational Nanoscience, Lecture 6: Pair Distribution Function and More on Potentials
- Exercise for MOSFET Lab: Device Scaling
- Computational Nanoscience, Lecture 9: Hard-Sphere Monte Carlo In-Class Simulation
- Computing the Horribleness of Soft Condensed Matter
- Theoretical Electron Density Visualizer
- Computational Nanoscience, Lecture 5: A Day of In-Class Simulation: MD of Carbon Nanostructures
- Computational Nanoscience, Lecture 16: More and Less than Hartree-Fock
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.
University of California, Berkeley
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," https://nanohub.org/resources/4035.