Download or read book Computer Simulations of Molecules and Condensed Matter written by Xinzheng Li and published by World Scientific Publishing Company. This book was released on 2018 with total page 280 pages. Available in PDF, EPUB and Kindle. Book excerpt: Introduction to computer simulations of molecules and condensed matter -- Quantum chemistry methods and density-functional theory -- Pseudopotentials, full potential, and basis sets -- Many-body Green function theory and the GTV approximation -- Molecular dynamics -- Extension of molecular dynamics, enhanced sampling and the free-energy calculations -- Quantum nuclear effects