{"product_id":"computer-simulations-of-molecules-and-condensed-matter-from-electronic-structures-to-molecular-dynamics","title":"Computer Simulations Of Molecules And Condensed Matter: From Electronic Structures To Molecular Dynamics","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.","brand":"World Scientific Publishing Co Pte Ltd","offers":[{"title":"Default Title","offer_id":54237828874584,"sku":"9789813230446","price":107.99,"currency_code":"EUR","in_stock":true}],"thumbnail_url":"\/\/cdn.shopify.com\/s\/files\/1\/0278\/1295\/4195\/files\/9789813230446.jpg?v=1777549514","url":"https:\/\/agendabookshop.com\/products\/computer-simulations-of-molecules-and-condensed-matter-from-electronic-structures-to-molecular-dynamics","provider":"Agenda Bookshop","version":"1.0","type":"link"}