Leitsmann / Plänitz / Schreiber In-vitro Materials Design

Modern Atomistic Simulation Methods for Engineers
1. Auflage 2015
ISBN: 978-3-527-66737-6
Verlag: Wiley-VCH
Format: EPUB
Kopierschutz: Adobe DRM (»Systemvoraussetzungen)

E-Book, Englisch, 234 Seiten, E-Book

Ein praxisrelevanter Überblick über die aktuellsten computergestützten Simulationsmethoden in den Materialwissenschaften - unentbehrlich für moderne, anwendungsorientierte Materialforschung!

Autoren/Hrsg.

Leitsmann, Roman

Plänitz, Philipp

Schreiber, Michael

Inhaltsverzeichnis

I. BASIC PHYSICAL AND MATHEMATICAL CONCEPTS
Newtonian Mechanics and Molecular Dynamics
Operators and Fourier Transformations
Bravais Lattice and k-Space
Introduction to Quantum Mechanical Concepts
II. COMPUTATIONAL METHODS
Classical Simulation Methods:
Simple Force Field Methods
Reactive Force Field Methods
Quantum Mechanical Simulation Methods:
Hartree-Fock (HF) Method
Density Functional Theory (DFT)
Concepts beyond HF and DFT
Multiscale Approaches
III. INDUSTRIAL APPLICATIONS
Tribological Properties
Intercalation of Ions in Electrode Materials
Nano-Structured Materials
Chemical Reactions in Porous Materials
Leakage Current in Integrated Circuits

I. BASIC PHYSICAL AND MATHEMATICAL CONCEPTS
Newtonian Mechanics and Molecular Dynamics
Operators and Fourier Transformations
Bravais Lattice and k-Space
Introduction to Quantum Mechanical Concepts
II. COMPUTATIONAL METHODS
Classical Simulation Methods:
Simple Force Field Methods
Reactive Force Field Methods
Quantum Mechanical Simulation Methods:
Hartree-Fock (HF) Method
Density Functional Theory (DFT)
Concepts beyond HF and DFT
Multiscale Approaches
III. INDUSTRIAL APPLICATIONS
Tribological Properties
Intercalation of Ions in Electrode Materials
Nano-Structured Materials
Chemical Reactions in Porous Materials
Leakage Current in Integrated Circuits

Über Autor(innen)

Roman Leitsmann is project leader at GWT-TUD, a leading company for knowledge and technology transfer, in Chemnitz, Germany. After having obtained his PhD in physics from the University of Jena, he changed to GWT-TUD where he is responsible for several research and development projects with industrial partners. In 2011 he received the Nanoscience Award commissioned by the Working Group of the Centers of Competence of Nanotechnology in Germany.
 
Philipp Plänitz is CEO of AQcomputare, a company focusing on the calculation of materials properties with ab-initio methods as a service for industrial companies. He received the Diploma and PhD degrees in physics from the Chemnitz University of Technology in 2004 and 2009, respectively. In 2009 he founded AQcomputare, a GWT-TUD spin-off company. His research interests include industrial applications of atomic scale methods for calculating a wide range of material properties.
 
Michael Schreiber is Full Professor of Physics at Chemnitz University of Technology since 1993. After his PhD in physics, obtained from the Technical University of Dortmund, he moved to Tokyo University for two years. He obtained his first professorship in theoretical chemistry from the University of Mainz in 1990 and was Dean of the Faculty of Science from 1998 to 2001. Michael Schreiber has authored or co-authored more than 330 refereed scientific publications, edited 15 books and contributed to more than 100 books and proceedings.