LEADER 03065nam 22006735 450 001 9910726296303321 005 20230811003426.0 010 $a9789819909193 024 7 $a10.1007/978-981-99-0919-3 035 $a(CKB)26748146900041 035 $a(MiAaPQ)EBC7250383 035 $a(Au-PeEL)EBL7250383 035 $a(OCoLC)1379265022 035 $a(DE-He213)978-981-99-0919-3 035 $a(PPN)270619232 035 $a(EXLCZ)9926748146900041 100 $a20230516d2023 u| 0 101 0 $aeng 135 $aurcnu|||||||| 181 $ctxt$2rdacontent 182 $cc$2rdamedia 183 $acr$2rdacarrier 200 10$aAb initio Calculation Tutorial $eFor Materials Analysis, Informatics and Design /$fby Ryo Maezono 205 $a1st ed. 2023. 210 1$aSingapore :$cSpringer Nature Singapore :$cImprint: Springer,$d2023. 215 $a1 online resource (285 pages) 311 $a9789819909186 327 $aIntroduction -- Preparing tutorial environments -- Sequence of computational procedure -- Determining computational conditions -- Points to understand in background theories. . 330 $aThis textbook covers the framework of first-principles analysis applied to materials using density functional theory (DFT). It provides a set of hands-on tutorials using the Quantum ESPRESSO package, an open-source software for DFT. The tutorials are well chosen, designed for maximum effectiveness while requiring a minimum of the reader?s time, and the book describes how the essential components are combined to create the practical applications based on the idea of modeling practical problems of materials. The book carefully explains how to prepare the platform to run the tutorials assisted by free software. This textbook is useful for students in experimental laboratories, for industrial researchers, and for those not majoring in theoretical studies but learning individually. 606 $aDensity functionals 606 $aMaterials science$xData processing 606 $aElectronic structure 606 $aQuantum chemistry$xComputer programs 606 $aMaterials 606 $aChemistry 606 $aComputer simulation 606 $aDensity Functional Theory 606 $aElectronic Structure Calculations 606 $aComputational Materials Science 606 $aComputational Design Of Materials 615 0$aDensity functionals. 615 0$aMaterials science$xData processing. 615 0$aElectronic structure. 615 0$aQuantum chemistry$xComputer programs. 615 0$aMaterials. 615 0$aChemistry. 615 0$aComputer simulation. 615 14$aDensity Functional Theory. 615 24$aElectronic Structure Calculations. 615 24$aComputational Materials Science. 615 24$aComputational Design Of Materials. 676 $a780 700 $aMaezono$b Ryo$01359669 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 912 $a9910726296303321 996 $aAb Initio Calculation Tutorial$93374246 997 $aUNINA