LEADER 02723oam 2200541I 450 001 9910153184203321 005 20230810001444.0 010 $a1-4987-4975-5 010 $a1-000-00523-2 010 $a1-315-36842-0 010 $a1-4987-4976-3 024 7 $a10.1201/9781315368429 035 $a(CKB)3710000000960821 035 $a(MiAaPQ)EBC4748378 035 $a(MiAaPQ)EBC5718787 035 $a(OCoLC)964527573 035 $a(BIP)56593823 035 $a(BIP)55597453 035 $a(EXLCZ)993710000000960821 100 $a20180706h20172017 uy 0 101 0 $aeng 135 $aurcnu|||||||| 181 $2rdacontent 182 $2rdamedia 183 $2rdacarrier 200 10$aComputational materials science $ean introduction /$fJune Gunn Lee 205 $aSecond edition. 210 1$aBoca Raton :$cCRC Press,$d[2017] 210 4$dİ2017 215 $a1 online resource (376 pages) $cillustrations 311 08$a1-4987-4973-9 320 $aIncludes bibliographical references and index. 327 $achapter 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. 330 $aThis 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. 606 $aMaterials$xMathematical models 606 $aMaterials$xData processing 606 $aMolecular dynamics$xMathematics 615 0$aMaterials$xMathematical models. 615 0$aMaterials$xData processing. 615 0$aMolecular dynamics$xMathematics. 676 $a620.1/10113 700 $aLee$b June Gunn$01212863 801 0$bFlBoTFG 801 1$bFlBoTFG 906 $aBOOK 912 $a9910153184203321 996 $aComputational materials science$92800981 997 $aUNINA