Syllabus
● Ab initio molecular dynamics
● Multiple time stepping propagation
● Imaginary-time path integrals
● Path integral molecular dynamics
● Equilibrium isotope effects
● Approximate time evolution from path integrals - centroid molecular dynamics and ring polymer molecular dynamics
Annotation
This course builds on “Molecular dynamics I” to dive into topics at the forefront of current research. It focuses on the treatment of nuclear quantum effects using path integral methods. Other topics include ab initio molecular dynamics and methodology for computationally efficient simulations. The material will be illustrated with readings from current literature followed by discussions.
This course is suitable for Mgr. and Ph.D. students with basic knowledge of quantum mechanics and quantum statistical mechanics.