03065nam 22006735 450 991072629630332120230811003426.0978981990919310.1007/978-981-99-0919-3(CKB)26748146900041(MiAaPQ)EBC7250383(Au-PeEL)EBL7250383(OCoLC)1379265022(DE-He213)978-981-99-0919-3(PPN)270619232(EXLCZ)992674814690004120230516d2023 u| 0engurcnu||||||||txtrdacontentcrdamediacrrdacarrierAb initio Calculation Tutorial For Materials Analysis, Informatics and Design /by Ryo Maezono1st ed. 2023.Singapore :Springer Nature Singapore :Imprint: Springer,2023.1 online resource (285 pages)9789819909186 Introduction -- Preparing tutorial environments -- Sequence of computational procedure -- Determining computational conditions -- Points to understand in background theories. .This 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.Density functionalsMaterials scienceData processingElectronic structureQuantum chemistryComputer programsMaterialsChemistryComputer simulationDensity Functional TheoryElectronic Structure CalculationsComputational Materials ScienceComputational Design Of MaterialsDensity functionals.Materials scienceData processing.Electronic structure.Quantum chemistryComputer programs.Materials.Chemistry.Computer simulation.Density Functional Theory.Electronic Structure Calculations.Computational Materials Science.Computational Design Of Materials.780Maezono Ryo1359669MiAaPQMiAaPQMiAaPQ9910726296303321Ab Initio Calculation Tutorial3374246UNINA