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.

Nanoscale Science and Engineering C242/Physics C203
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.

1. ab initio
2. band structure
3. buckyballs
4. carbon nanotubes
5. chemistry
6. computational chemistry
7. computational materials
8. computational science/engineering
9. condensed matter
10. course lecture
11. material properties
12. molecular dynamics
13. molecular orbital
14. molecular simulations
15. Monte Carlo
16. MO theory
17. Periodic Potential
18. quantum chemistry
19. quantum mechanics
20. quantum Monte Carlo
21. scientific computing
22. Simulation
23. visualization
24. wavefunction