Computer Simulations Of Molecules And Condensed Matter: From Electronic Structures To Molecular Dynamics

Author : Enge Wang,Xin-zheng Li

Hardback

Published : Thursday 8 March 2018

ISBN : 9789813230446

Price : €111.15

Description

This book 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. 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 aims to help beginning graduate students to set up a framework of the concepts they should know before tackling the physical/chemical problems they will face in their research.

You may also like ...

Computer Simulations Of Molecules And C...

by Enge Wang,Xin-zheng Li

Hardback

08 Mar 2018

Materials / States of matter

€111.15

Extended stock – Dispatch 5-7 days

Pre-Order

You and the Universe

by Lucy Hawking,Xin Li

Paperback

06 Mar 2025

Childrens picture books

€9.35

Pre-Order

New

Non-halogenated Flame-Retardant Technol...

by Xin , University of Science and Technology of China (USTC), Hefei, Anhui, China) Wang,Yuan , Univer

Paperback

01 Jul 2024

Plastics and polymers

€204.75

Extended stock – Dispatch 5-7 days

I Lived Inside a Whale

by Xin Li

Hardback

29 Feb 2024

Childrens / Teenage fiction: General, modern and contemporary fiction

€17.54

Extended stock – Dispatch 5-7 days

Reviews