{"product_id":"gunn-june-lee-computational-materials-science-9781498749732","title":"Computational Materials Science","description":"The book covers the essentials of Computational Science and gives tools and techniques to solve materials science problems using molecular dynamics and first-principles methods. The new edition expands upon the density functional theory (DFT) and how the original DFT has advanced to a more accurate level by GGA+U and hybrid-functional methods. It offers 14 new worked examples in the LAMMPS, Quantum Espresso, VASP and MedeA-VASP programs, including computation of stress-strain behavior of Si-CNT composite, mean-squared displacement (MSD) of ZrO2-Y2O3, band structure and phonon spectra of silicon, and Mo-S battery system. It discusses methods once considered too expensive but that are now cost-effective. New examples also include various post-processed results using VESTA, VMD, VTST, and MedeA.","brand":"CRC Press","offers":[{"title":"Default Title","offer_id":53700547477846,"sku":null,"price":0.0,"currency_code":"EUR","in_stock":false}],"thumbnail_url":"\/\/cdn.shopify.com\/s\/files\/1\/0925\/5829\/5382\/files\/product_image_9781498749732_1.jpg?v=1778865192","url":"https:\/\/www.momoxbooks.com\/products\/gunn-june-lee-computational-materials-science-9781498749732","provider":"momoxbooks","version":"1.0","type":"link"}