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

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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Tags

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