Chem2504

Aug 8, 2022

Time

Tue 3:00 pm - 5:35 pm

Prerequisite

One of the following courses: computational chemistry, computational physics, computational material science, quantum mechanicsm, and structural chemistry.

Required coding language

python or C or Julia or Matlab or Fortran (at least you know one language)

Grading policy

100% Homework

Office hour

Friday 4:30pm - 5:30pm

Homework

  • week 1: review basic concepts of quantum mechanics

  • week 2: time-dependent perturbation theory I

  • week 3: time-dependent perturbation theory II

  • week 4: time-dependent perturbation theory III

  • week 5: a general description of light-matter inateraction

  • week 6: introduction to the density matrix representation

  • week 7: linear response

  • week 8: non-linear response

  • week 9: adiabatic approximation and geometric phase

  • week 10: introduction of density functional theory (DFT)

  • week 11: ab initio molecular dynamics

  • week 12: beyond BOMD: Ehrenfest molecular dynamics

  • week 13: beyond BOMD: surface hopping and multiple spawning method