{"product_id":"computational-materials-science-hardback","title":"Computational Materials Science - Hardback","description":"\u003cp\u003eThis book covers the essentials of Computational Science and gives tools and techniques to solve materials science problems using molecular dynamics (MD) 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.\u003c\/p\u003e","brand":"Taylor \u0026 Francis","offers":[{"title":"Default Title","offer_id":45600022659310,"sku":"9781498749732","price":196.35,"currency_code":"AUD","in_stock":true}],"thumbnail_url":"\/\/cdn.shopify.com\/s\/files\/1\/0630\/9612\/7726\/files\/9781498749732.jpg?v=1721461640","url":"https:\/\/bookland.com.au\/products\/computational-materials-science-hardback","provider":"Book Land AU","version":"1.0","type":"link"}