Computer simulations of molecules and condensed matters: from electronic structures to molecular dynamics

This text provides a relatively complete introduction to the methods used in computational condensed matter.

A wide range of electronic structure theories are introduced, including traditional quantum chemistry methods, density functional theory, many-body perturbation theory, and more.

Molecular dynamics simulations are also discussed, with extensions to enhanced sampling and free-energy calculation techniques including umbrella sampling, meta-dynamics, integrated tempering sampling, etc.