02723oam 2200541I 450 991015318420332120230810001444.01-4987-4975-51-000-00523-21-315-36842-01-4987-4976-310.1201/9781315368429 (CKB)3710000000960821(MiAaPQ)EBC4748378(MiAaPQ)EBC5718787(OCoLC)964527573(BIP)56593823(BIP)55597453(EXLCZ)99371000000096082120180706h20172017 uy 0engurcnu||||||||rdacontentrdamediardacarrierComputational materials science an introduction /June Gunn LeeSecond edition.Boca Raton :CRC Press,[2017]©20171 online resource (376 pages) illustrations1-4987-4973-9 Includes bibliographical references and index.chapter 1. Introduction -- chapter 2. Molecular dynamics -- chapter 3. MD exercises with XMD and LAMMPS -- chapter 4. First-principles methods -- chapter 5. Density functional theory -- chapter 6. Treating solids -- chapter 7. DFT exercises with quantum espresso -- chapter 8. DFT exercises with VASP -- chapter 9. DFT exercises with MedeA-VASP.This 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.MaterialsMathematical modelsMaterialsData processingMolecular dynamicsMathematicsMaterialsMathematical models.MaterialsData processing.Molecular dynamicsMathematics.620.1/10113Lee June Gunn1212863FlBoTFGFlBoTFGBOOK9910153184203321Computational materials science2800981UNINA