Ab Initio Molecular Dynamics
The Virtual Laboratory Approach
Wiley-VCH (Publisher)
1st Edition
Book
Hardback
425 pages
978-3-527-31961-9 (ISBN)
Description
Focusing on a breakthrough combination methodology, this handbook
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.
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.
More details
Edition
1. Auflage
Language
English
Place of publication
Weinheim
Germany
Target group
Professional and scholarly
Illustrations
20 farbige Abbildungen, 150 s/w Abbildungen
Dimensions
Height: 240 mm
Width: 170 mm
Thickness: 1700 mm
ISBN-13
978-3-527-31961-9 (9783527319619)
Copyright in bibliographic data is held by Nielsen Book Services Limited or its licensors: all rights reserved.
Schweitzer Classification
Persons
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.
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.
Content
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
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