LEADER 04101nam 22007215 450 001 9910298580803321 005 20200702085623.0 010 $a3-662-56542-0 024 7 $a10.1007/978-3-662-56542-1 035 $a(CKB)4100000003359691 035 $a(DE-He213)978-3-662-56542-1 035 $a(MiAaPQ)EBC6311405 035 $a(MiAaPQ)EBC5579096 035 $a(Au-PeEL)EBL5579096 035 $a(OCoLC)1031374523 035 $a(PPN)226694178 035 $a(EXLCZ)994100000003359691 100 $a20180414d2018 u| 0 101 0 $aeng 135 $aurnn|008mamaa 181 $ctxt$2rdacontent 182 $cc$2rdamedia 183 $acr$2rdacarrier 200 10$aComputational Materials Science $eFrom Ab Initio to Monte Carlo Methods /$fby Kaoru Ohno, Keivan Esfarjani, Yoshiyuki Kawazoe 205 $a2nd ed. 2018. 210 1$aBerlin, Heidelberg :$cSpringer Berlin Heidelberg :$cImprint: Springer,$d2018. 215 $a1 online resource (XII, 427 p.) 311 $a3-662-56540-4 327 $aAb-Initio Methods -- Tight-Binding Methods -- Empirical Methods and Coarse-Graining -- Monte Carlo Methods -- Quantum Monte Carlo (QMC) Methods. 330 $aThis textbook introduces modern techniques based on computer simulation to study materials science. It starts from first principles calculations enabling to calculate the physical and chemical properties by solving a many-body Schroedinger equation with Coulomb forces. For the exchange-correlation term, the local density approximation is usually applied. After the introduction of the first principles treatment, tight-binding and classical potential methods are briefly introduced to indicate how one can increase the number of atoms in the system. In the second half of the book, Monte Carlo simulation is discussed in detail. Problems and solutions are provided to facilitate understanding. Readers will gain sufficient knowledge to begin theoretical studies in modern materials research. This second edition includes a lot of recent theoretical techniques in materials research. With the computers power now available, it is possible to use these numerical techniques to study various physical and chemical properties of complex materials from first principles. The new edition also covers empirical methods, such as tight-binding and molecular dynamics. . 606 $aOptical materials 606 $aElectronics$xMaterials 606 $aPhysics 606 $aChemistry, Physical and theoretical 606 $aNanotechnology 606 $aSolid state physics 606 $aOptical and Electronic Materials$3https://scigraph.springernature.com/ontologies/product-market-codes/Z12000 606 $aNumerical and Computational Physics, Simulation$3https://scigraph.springernature.com/ontologies/product-market-codes/P19021 606 $aTheoretical and Computational Chemistry$3https://scigraph.springernature.com/ontologies/product-market-codes/C25007 606 $aNanotechnology$3https://scigraph.springernature.com/ontologies/product-market-codes/Z14000 606 $aSolid State Physics$3https://scigraph.springernature.com/ontologies/product-market-codes/P25013 615 0$aOptical materials. 615 0$aElectronics$xMaterials. 615 0$aPhysics. 615 0$aChemistry, Physical and theoretical. 615 0$aNanotechnology. 615 0$aSolid state physics. 615 14$aOptical and Electronic Materials. 615 24$aNumerical and Computational Physics, Simulation. 615 24$aTheoretical and Computational Chemistry. 615 24$aNanotechnology. 615 24$aSolid State Physics. 676 $a620.11011 700 $aOhno$b Kaoru$4aut$4http://id.loc.gov/vocabulary/relators/aut$0769146 702 $aEsfarjani$b Keivan$4aut$4http://id.loc.gov/vocabulary/relators/aut 702 $aKawazoe$b Yoshiyuki$4aut$4http://id.loc.gov/vocabulary/relators/aut 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a9910298580803321 996 $aComputational Materials Science$92537108 997 $aUNINA