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