Syllabus Chemistry 1460: Introduction to Scientific Computing

 

 

Week 1: Introduction to Mathcad

 

Week 2:  Minimization methods

 

Week 3:  The Monte Carlo method

 

Week 4:  Simulated annealing and Monte Carlo simulations

 

Week 5: Integrating differential equations

 

Week 6: Molecular dynamics simulations

 

Week 7: Fourier transforms and spectra

 

Week 8: Linear algebra and matrices

 

Week 9: Least squares fitting (linear and nonlinear)

 

Week 10: Force constants, vibrational spectra, locating transition states

 

Week 11: The Huckel model for pi electron systems

 

Week 12: Ab initio electronic structure methods

 

Week 13:  Dynamics of nonlinear systems

 

Week 14: Special topics