Computer Simulations of Molecules and Condensed Matter : From Electronic Structures to Molecular Dynamics

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

• | Author: Xinzheng Li, En-Ge Wang
• | Publisher: World Scientific Publishing Company
• | Publication Date: Mar 08, 2018
• | Number of Pages: 280 pages
• | Language: English
• | Binding: Hardcover
• | ISBN-10: 9813230444
• | ISBN-13: 9789813230446