Ab Initio Molecular Dynamics
Wiley-VCH Verlag GmbH
978-3-527-31961-9 (ISBN)
- Titel wird leider nicht erscheinen
- Artikel merken
and ready reference is the first book to collect and present all
facets of the important Car-Parrinello approach. Clearly divided
into three sections, the text covers basic and advanced techniques,
before finishing with applications.
A must-have for all computational researchers and producers of
pharmaceuticals and other complex molecules.
Dominik Marx is Distinguished Professor of Theoretical Chemistry and Head of the Center for Theoretical Chemistry at the University of Bochum, Germany, since 1999. He received his diploma and Ph.D. in chemistry from the Max Planck Institute for Chemistry in Mainz in 1990 and 1992. Amongst other scientific appointments, he worked as a postdoctoral fellow at IBM Zurich Research Laboratory in Ruschlikon with Michele Parrinello, and obtained his habilitation in theoretical physics from Stuttgart University in 1998. He has authored more than 100 original publications, written a dozen reviews, and edited books and special issues. Jurg Hutter is associate professor for physical chemistry at the University of Zurich. He studied molecular sciences at ETH Zurich and received his Ph.D. from the University of Zurich in 1988. After several postdoctoral positions, he became a research staff member of the IBM Zurich Research Laboratory in Ruschlikon in 1993, and joined the Max Planck Institute for Solid State Research in Stuttgart in 1995. Subsequently, he became assistant professor at Zurich University. His research interests are focused on methods for electronic structure calculations of condensed systems using density functional theory.
I BASIC TECHNIQUES
Setting the Stage: Why Ab Initio Molecular Dynamics?
Getting Started: Unifying Molecular Dynamics and Electronic
Structure
Implementation: Using the Plane Wave Basis Set
Atoms with Plane Waves: Accurate Pseudopotentials
II ADVANCED TECHNIQUES
Beyond Standard Ab Initio Molecular Dynamics
Beyond Norm-conserving Pseudopotentials
Computing Properties
Parallel Computing
III APPLICATIONS
From Materials to Biomolecules
Properties from Ab Initio Simulations
Outlook
| Erscheint lt. Verlag | 28.1.2021 |
|---|---|
| Verlagsort | Weinheim |
| Sprache | englisch |
| Maße | 1700 x 2400 mm |
| Themenwelt | Naturwissenschaften ► Chemie ► Physikalische Chemie |
| Naturwissenschaften ► Physik / Astronomie | |
| ISBN-10 | 3-527-31961-1 / 3527319611 |
| ISBN-13 | 978-3-527-31961-9 / 9783527319619 |
| Zustand | Neuware |
| Informationen gemäß Produktsicherheitsverordnung (GPSR) | |
| Haben Sie eine Frage zum Produkt? |
aus dem Bereich
