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

✍ Scribed by Li, Xinzheng; Wang, En-Ge

• Publisher: World Scientific Publishing Company
• Year: 2018
• Tongue: English
• Leaves: 280
• Series: Peking University-World Scientific advance physics series vol. 3
• Category: Library

✦ Synopsis

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

"This book provides a 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. As a further extension beyond the standard Born-Oppenheimer molecular dynamics, some simulation techniques for the description of quantum nuclear effects are also covered, based on Feynman's path-integral representation of quantum mechanics. The book aim to help beginning graduate students to set up a framework of the concepts they should know before tackling the physical/chemical problems they face in their research"  Read more...

✦ Subjects

Condensed matter -- Computer simulation;Molecular dynamics -- Computer simulation;Condensed matter -- Computer simulation;Molecular dynamics -- Computer simulation