{"product_id":"computer-simulations-of-molecules-and-condensed-matter-from-electronic-structures-to-molecular-dynamics-9789813230446","title":"Computer Simulations of Molecules and Condensed Matter: From Electronic Structures to Molecular Dynamics","description":"\u003cp\u003e • Author(s): Xin-Zheng Li | Enge Wang\u003cbr\u003e • Publisher: World Scientific Publishing Company\u003cbr\u003e • Publisher Imprint: World Scientific Publishing Company\u003cbr\u003e • BISAC: Physics - Condensed Matter\u003c\/p\u003e\u003cp\u003eThis 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.\u003c\/p\u003e","brand":"Atlantic Books","offers":[{"title":"Hardcover","offer_id":46472701378711,"sku":"9789813230446","price":10494.0,"currency_code":"INR","in_stock":true}],"thumbnail_url":"\/\/cdn.shopify.com\/s\/files\/1\/0666\/3471\/1191\/files\/9789813230446.jpg?v=1766255848","url":"https:\/\/atlanticbooks.com\/products\/computer-simulations-of-molecules-and-condensed-matter-from-electronic-structures-to-molecular-dynamics-9789813230446","provider":"Atlantic Books","version":"1.0","type":"link"}