rdf-syntax-grammar
mods:
  schema location: http://www.loc.gov/mods/v3 http://www.loc.gov/standards/mods/v3/mods-3-2.xsd
  title info:
    title: In-vitro materials design
    sub title: modern atomistic simulation methods for engineers
  name:
    name part: Leitsmann, Roman
    role:
      role term: creator
    role:
      role term: author.
  name:
    name part: Plänitz, Philipp
    role:
      role term: author.
  name:
    name part: Schreiber, Michael
    role:
      role term: author.
  type of resource: text
  genre: bibliography
  genre: Electronic books.
  origin info:
    place:
      place term: gw
    date issued: 2015
    copyright date: 2015
    issuance: monographic
  language:
    language term: ger
  physical description:
    form: remote
    extent: 1 online resource (237 pages) : illustrations
  abstract: An 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.
  table of contents: Cover; 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 Schrödinger Equation; 4.3 Expectation Value and Uncertainty Principle; Chapter 5 Chemical Properties and Quantum Theory; 5.1 Atomic Model.
  table of contents: 5.2 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.
  table of contents: 9.4 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).
  table of contents: 9.7.5.2 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.
  table of contents: 13.2.5 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.
  note: Roman Leitsmann, Philipp Plänitz, and Michael Schreiber.
  note: Includes bibliographical references and index.
  subject:
    topic: Chemistry
    topic: Data processing
  subject:
    topic: Chemistry
    topic: Computer simulation
  subject:
    topic: Cheminformatics
  classification: QD39.3.E46 L458 2015eb
  classification: 542.85
  related item:
    title info:
      title: In-vitro materials design : modern atomistic simulation methods for engineers
    name:
      name part: Leitsmann, Roman.
    origin info:
      publisher: Weinheim, Germany : Wiley-VCH, ©2015
    physical description:
      extent: x, 224 pages
  identifier: 9783527667383
  identifier: 3527667385
  identifier: 3527334238
  identifier: 9783527334230
  identifier: 3527667377
  identifier: 9783527667376
  identifier: 3527667369
  identifier: 9783527667369
  identifier: 3527667350
  identifier: 9783527667352
  identifier: http://proxy.library.tamu.edu/login
  record info:
    record content source: NhCcYBP
    record creation date: 150519
    record change date: 20260214212745.2
    record identifier: in00004675381
    language of cataloging:
      language term: eng