Leitsmann, Roman creator author. Planitz, Philipp author. Schreiber, Michael 1954- author. text bibliography Electronic books. gw 2015 monographic eng

electronic resource

1 online resource. Machine generated contents note: pt. I Basic Physical and Mathematical Principles -- 1.Introduction -- 2.Newtonian Mechanics and Thermodynamics -- 2.1.Equation of Motion -- 2.2.Energy Conservation -- 2.3.Many Body Systems -- 2.4.Thermodynamics -- 3.Operators and Fourier Transformations -- 3.1.Complex Numbers -- 3.2.Operators -- 3.3.Fourier Transformation -- 4.Quantum Mechanical Concepts -- 4.1.Heuristic Derivation -- 4.2.Stationary Schrodinger Equation -- 4.3.Expectation Value and Uncertainty Principle -- 5.Chemical Properties and Quantum Theory -- 5.1.Atomic Model -- 5.2.Molecular Orbital Theory -- 6.Crystal Symmetry and Bravais Lattice -- 6.1.Symmetry in Nature -- 6.2.Symmetry in Molecules -- 6.3.Symmetry in Crystals -- 6.4.Bloch Theorem and Band Structure -- pt. II Computational Methods -- 7.Introduction -- 8.Classical Simulation Methods -- 8.1.Molecular Mechanics -- 8.2.Simple Force-Field Approach -- 8.3.Reactive Force-Field Approach -- 9.Quantum Mechanical Simulation Methods -- 9.1.Born -- Oppenheimer Approximation and Pseudopotentials -- 9.2.Hartree -- Fock Method -- 9.3.Density Functional Theory -- 9.4.Meaning of the Single-Electron Energies within DFT and HF -- 9.5.Approximations for the Exchange -- Correlation Functional Exc -- 9.5.1.Local Density Approximation -- 9.5.2.Generalized Gradient Approximation -- 9.5.3.Hybrid Functionals -- 9.6.Wave Function Representations -- 9.6.1.Real-Space Representation -- 9.6.2.Plane Wave Representation -- 9.6.3.Local Basis Sets -- 9.6.4.Combined Basis Sets -- 9.7.Concepts Beyond HF and DFT -- 9.7.1.Quasiparticle Shift and the GW Approximation -- 9.7.2.Scissors Shift -- 9.7.3.Excitonic Effects -- 9.7.4.TDDFT -- 9.7.5.Post-Hartree -- Fock Methods -- 9.7.5.1.Configuration Interaction (CI) -- 9.7.5.2.Coupled Cluster (CC) -- 9.7.5.3.Møller -- Plesset Perturbation Theory (MPn) -- 10.Multiscale Approaches -- 10.1.Coarse-Grained Approaches -- 10.2.QM/MM Approaches -- 11.Chemical Reactions -- 11.1.Transition State Theory -- 11.2.Nudged Elastic Band Method -- pt. III Industrial Applications -- 12.Introduction -- 13.Microelectronic CMOS Technology -- 13.1.Introduction -- 13.2.Work Function Tunability in High-K Gate Stacks -- 13.2.1.Concrete Problem and Goal -- 13.2.2.Simulation Approach -- 13.2.3.Modeling of the Bulk Materials -- 13.2.4.Construction of the HKMG Stack Model -- 13.2.5.Calculation of the Band Alignment -- 13.2.6.Simulation Results and Practical Impact -- 13.3.Influence of Defect States in High-K Gate Stacks -- 13.3.1.Concrete Problem and Goal -- 13.3.2.Simulation Approach and Model System -- 13.3.3.Calculation of the Charge Transition Level -- 13.3.4.Simulation Results and Practical Impact -- 13.4.Ultra-Low-K Materials in the Back-End-of-Line -- 13.4.1.Concrete Problem and Goal -- 13.4.2.Simulation Approach -- 13.4.3.The Silylation Process: Preliminary Considerations -- 13.4.4.Simulation Results and Practical Impact -- 14.Modeling of Chemical Processes -- 14.1.Introduction -- 14.2.GaN Crystal Growth -- 14.2.1.Concrete Problem and Goal -- 14.2.2.Simulation Approach -- 14.2.3.ReaxFF Parameter Training Scheme -- 14.2.4.Set of Training Structures: ab initio Modeling -- 14.2.5.Model System for the Growth Simulations -- 14.2.6.Results and Practical Impact -- 14.3.Intercalation of Ions into Cathode Materials -- 14.3.1.Concrete Problem and Goal -- 14.3.2.Simulation Approach -- 14.3.3.Calculation of the Cell Voltage -- 14.3.4.Obtained Structural Properties of Lix V2 O5 -- 14.3.5.Results for the Cell Voltage -- 15.Properties of Nanostructured Materials -- 15.1.Introduction -- 15.2.Embedded PbTe Quantum Dots -- 15.2.1.Concrete Problem and Goal -- 15.2.2.Simulation Approach -- 15.2.3.Equilibrium Crystal Shape and Wulff Construction -- 15.2.4.Modeling of the Embedded PbTe Quantum Dots -- 15.2.5.Obtained Structural Properties -- 15.2.6.Internal Electric Fields and the Quantum Confined Stark Effect -- 15.3.Nanomagnetism -- 15.3.1.Concrete Problem and Goal -- 15.3.2.Construction of the Silicon Quantum Dots -- 15.3.3.Ab initio Simulation Approach -- 15.3.4.Calculation of the Formation Energy -- 15.3.5.Resulting Stability Properties -- 15.3.6.Obtained Magnetic Properties. Roman Leitsmann, Philipp Plänitz, and Michael Schreiber. Includes bibliographical references and index. Materials science Materials Design Materials Simulation methods Materials Models TECHNOLOGY & ENGINEERING / Engineering (General) TECHNOLOGY & ENGINEERING / Reference TA403 620.1/1 Leitsmann, Roman, 1979 9783527667352 3527667350 9783527667383 3527667385 3527334238 9783527334230 http://onlinelibrary.wiley.com/book/10.1002/9783527667352 http://onlinelibrary.wiley.com/book/10.1002/9783527667352 N$T 150511 20171024113710.0 ocn908685727 eng