LEADER 05343nam 22006853u 450 001 9910877800903321 005 20210107212952.0 010 $a3-527-66737-7 010 $a3-527-66735-0 010 $a3-527-66738-5 035 $a(CKB)3710000000412146 035 $a(EBL)2044716 035 $a(SSID)ssj0001538388 035 $a(PQKBManifestationID)11903658 035 $a(PQKBTitleCode)TC0001538388 035 $a(PQKBWorkID)11525285 035 $a(PQKB)11107594 035 $a(MiAaPQ)EBC2044716 035 $a(EXLCZ)993710000000412146 100 $a20150518d2015|||| u|| | 101 0 $aeng 135 $aur|n|---||||| 181 $ctxt 182 $cc 183 $acr 200 10$aIn-vitro Materials Design $eModern Atomistic Simulation Methods for Engineers 210 $aHoboken $cWiley$d2015 215 $a1 online resource (237 p.) 300 $aDescription based upon print version of record. 311 $a3-527-33423-8 327 $aCover; Title Page; Copyright; Contents; Preface; Part I Basic Physical and Mathematical Principles; Chapter 1 Introduction; Chapter 2 Newtonian Mechanics and Thermodynamics; 2.1 Equation of Motion; 2.2 Energy Conservation; 2.3 Many Body Systems; 2.4 Thermodynamics; Chapter 3 Operators and Fourier Transformations; 3.1 Complex Numbers; 3.2 Operators; 3.3 Fourier Transformation; Chapter 4 Quantum Mechanical Concepts; 4.1 Heuristic Derivation; 4.2 Stationary Schro?dinger Equation; 4.3 Expectation Value and Uncertainty Principle; Chapter 5 Chemical Properties and Quantum Theory; 5.1 Atomic Model 327 $a5.2 Molecular Orbital TheoryChapter 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; Part II Computational Methods; Chapter 7 Introduction; Chapter 8 Classical Simulation Methods; 8.1 Molecular Mechanics; 8.2 Simple Force-Field Approach; 8.3 Reactive Force-Field Approach; Chapter 9 Quantum Mechanical Simulation Methods; 9.1 Born-Oppenheimer Approximation and Pseudopotentials; 9.2 Hartree-Fock Method; 9.3 Density Functional Theory 327 $a9.4 Meaning of the Single-Electron Energies within DFT and HF9.5 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) 327 $a9.7.5.2 Coupled Cluster (CC)9.7.5.3 Møller-Plesset Perturbation Theory (MPn); Chapter 10 Multiscale Approaches; 10.1 Coarse-Grained Approaches; 10.2 QM/MM Approaches; Chapter 11 Chemical Reactions; 11.1 Transition State Theory; 11.2 Nudged Elastic Band Method; Part III Industrial Applications; Chapter 12 Introduction; Chapter 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 327 $a13.2.5 Calculation of the Band Alignment13.2.6 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; Chapter 14 Modeling of Chemical Processes 327 $a14.1 Introduction 330 $aAn overview of the latest computational materials science methods on an atomic scale. The authors present the physical and mathematical background in sufficient detail for this highly current and important topic, but without unnecessary complications. They focus on approaches with industrial relevance, covering real-life applications taken from concrete projects that range from tribology modeling to performance optimization of integrated circuits. Following an introduction to the fundamentals, the book describes the most relevant approaches, covering such classical simulation methods as simpl 606 $aAction theory 606 $aBiophysics 606 $aThermodynamics 606 $aChemistry$2HILCC 606 $aPhysical Sciences & Mathematics$2HILCC 606 $aChemistry - General$2HILCC 615 4$aAction theory. 615 4$aBiophysics. 615 4$aThermodynamics. 615 7$aChemistry 615 7$aPhysical Sciences & Mathematics 615 7$aChemistry - General 676 $a571.4 700 $aLeitsmann$b Roman$01758851 701 $aPla?nitz$b Philipp$01758852 701 $aSchreiber$b Michael$0762826 801 0$bAU-PeEL 801 1$bAU-PeEL 801 2$bAU-PeEL 906 $aBOOK 912 $a9910877800903321 996 $aIn-vitro Materials Design$94197126 997 $aUNINA