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