04502nam 2200541 450 991046438970332120200520144314.00-19-163942-7(CKB)3710000000107364(EBL)1688422(OCoLC)879421580(MiAaPQ)EBC1688422(Au-PeEL)EBL1688422(CaPaEBR)ebr10867977(CaONFJC)MIL604375(EXLCZ)99371000000010736420140514h20142014 uy 0engur|n|---|||||rdacontentrdamediardacarrierMaterials modelling using density functional theory properties and predictions /Feliciano GiustinoOxford, [England] ;New York, New York :Oxford University Press,2014.©20141 online resource (303 p.)Description based upon print version of record.0-19-966243-6 0-19-966244-4 Includes bibliographical references and index.""2.5 Independent electrons approximation""""2.6 Exclusion principle""; ""2.7 Mean-field approximation""; ""2.8 Hartree--Fock equations""; ""2.9 Kohn--Sham equations""; ""3 Density functional theory""; ""3.1 Total energy of the electronic ground state""; ""3.2 Kohn--Sham equations""; ""3.3 The local density approximation""; ""3.4 Self-consistent calculations""; ""3.5 Remit of density functional theory and limitations""; ""4 Equilibrium structures of materials: fundamentals""; ""4.1 The adiabatic approximation""; ""4.2 Atomic forces""""4.3 Calculating atomic forces using classical electrostatics""""4.4 How to find the equilibrium configuration using calculated forces""; ""5 Equilibrium structures of materials: calculations vs. experiment""; ""5.1 Structure of molecules""; ""5.2 Structure of crystals""; ""5.3 Comparison of DFT structures with X-ray crystallography""; ""5.4 Structure of surfaces""; ""5.5 Comparison of DFT surface reconstructions with STM""; ""6 Elastic properties of materials""; ""6.1 Elastic deformations""; ""6.2 Intuitive notions of stress and strain using computer experiments""""6.3 General formalism for the elastic properties of solids""""6.4 Calculating elastic constants using the DFT total energy""; ""6.5 Examples of calculations of elastic constants""; ""6.6 The stress theorem""; ""6.7 DFT predictions for materials under extreme conditions""; ""7 Vibrations of molecules and solids""; ""7.1 Heuristic notion of atomic vibrations""; ""7.2 Formal theory of vibrations for classical nuclei""; ""7.3 Calculations of vibrational eigenmodes and eigenfrequencies""; ""7.4 Vibrations of crystalline solids""; ""8 Phonons, vibrational spectroscopy and thermodynamics""""8.1 Basics of Raman and neutron scattering spectroscopy""""8.2 Going beyond the classical approximation for nuclei""; ""8.3 Vibrons and phonons""; ""8.4 Phonon density of states""; ""8.5 Phonon DOS and pressure--temperature phase diagrams""; ""9 Band structures and photoelectron spectroscopy""; ""9.1 Kohn--Sham energies and wavefunctions""; ""9.2 Calculation of band structures using DFT""; ""9.3 Basics of angle-resolved photoelectron spectroscopy""; ""9.4 Metals, insulators and semiconductors""; ""9.5 The band gap problem""; ""10 Dielectric function and optical spectra""""10.1 The dielectric function of a model solid""This book is an introduction to the quantum theory of materials and first-principles computational materials modelling. It explains how to use density functional theory as a practical tool for calculating the properties of materials without using any empirical parameters. The structural, mechanical, optical, electrical, and magnetic properties of materials are described within a single unified conceptual framework, rooted in the Schrodinger equation of quantum mechanics, and powered by density functional theory. This book is intended for senior undergraduate and first-year graduate students inMaterialsMathematical modelsElectronic books.MaterialsMathematical models.620.11015118Giustino Feliciano939086MiAaPQMiAaPQMiAaPQBOOK9910464389703321Materials modelling using density functional theory2116745UNINA03410nam 2200493 450 991027092330332120200120104651.01-119-41770-81-119-41766-X1-119-41798-8(CKB)4100000000981111(MiAaPQ)EBC5334167(CaSebORM)9781119417514(EXLCZ)99410000000098111120180430d2018 uy 0engurcnu||||||||txtrdacontentcrdamediacrrdacarrierExperimentation, validation, and uncertainty analysis for engineers /by Hugh W. Coleman and W. Glenn SteeleFourth edition.Hoboken, NJ, USA :Wiley,[2018]©20181 online resource (387 pages)First edition entitled: Experimentation and uncertainty analysis for engineers.1-119-41751-1 Includes bibliographical references and index.Helps engineers and scientists assess and manage uncertainty at all stages of experimentation and validation of simulations Fully updated from its previous edition, Experimentation, Validation, and Uncertainty Analysis for Engineers, Fourth Edition includes expanded coverage and new examples of applying the Monte Carlo Method (MCM) in performing uncertainty analyses. Presenting the current, internationally accepted methodology from ISO, ANSI, and ASME standards for propagating uncertainties using both the MCM and the Taylor Series Method (TSM), it provides a logical approach to experimentation and validation through the application of uncertainty analysis in the planning, design, construction, debugging, execution, data analysis, and reporting phases of experimental and validation programs. It also illustrates how to use a spreadsheet approach to apply the MCM and the TSM, based on the authors’ experience in applying uncertainty analysis in complex, large-scale testing of real engineering systems. Experimentation, Validation, and Uncertainty Analysis for Engineers, Fourth Edition includes examples throughout, contains end of chapter problems, and is accompanied by the authors’ website www.uncertainty-analysis.com. Guides readers through all aspects of experimentation, validation, and uncertainty analysis Emphasizes the use of the Monte Carlo Method in performing uncertainty analysis Includes complete new examples throughout Features workable problems at the end of chapters Experimentation, Validation, and Uncertainty Analysis for Engineers, Fourth Edition is an ideal text and guide for researchers, engineers, and graduate and senior undergraduate students in engineering and science disciplines. Knowledge of the material in this Fourth Edition is a must for those involved in executing or managing experimental programs or validating models and simulations.EngineeringExperimentsUncertaintyElectronic books.EngineeringExperiments.Uncertainty.620.0072Coleman Hugh W.12514Steele W. GlennMiAaPQMiAaPQMiAaPQBOOK9910270923303321Experimentation, validation, and uncertainty analysis for engineers2201718UNINA