 Lehrstuhl für Theoretische Chemie |
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Ab Initio Molecular Dynamics: Basic Theory and Advanced Methods
This monograph should be cited as follows: D. Marx and J. Hutter, Ab Initio Molecular Dynamics: Basic Theory and Advanced Methods, (Cambridge University Press, Cambridge 2009) ISBN: 978--0--521--89863--8, hardback, 578 pages, 1669 references
Ab Initio Molecular Dynamics: Theory and Implementation
This review article describes various types of
ab initio molecular dynamics techniques
(such as e.g. Car-Parrinello molecular dynamics)
and the particular implementation of these methods in the
CPMD code.
In addition, lots of references to applications in various
fields are compiled.
The article can be downloaded as a
PDF or as a
Postscript
file.
This article should be cited as follows:
D. Marx and J. Hutter,
First Principles Molecular Dynamics Involving Excited States and Nonadiabatic Transitions
Extensions of traditional molecular dynamics to excited electronic states and
non-Born-Oppenheimer dynamics are reviewed focussing on applicability to chemical
reactions of large molecules, possibly in condensed phases. The review exclusively
deals with ab initio "on the fly" molecular dynamics methods.
Note: It is illegal to download this PDF file: please contact us at theochem@theochem.rub.de and you will receive a legal reprint of this article as soon as possible.
This article should be cited as follows:
N. L. Doltsinis and D. Marx,
Computational Nanoscience: Do It Yourself!
NIC Winter School 2006: Computational science plays an ever increasing role in understanding materials and molecular systems.
The nanometer scale in particular is governed by the laws of quantum mechanics,
which calls for electronic structure theory in order to address questions related to stability of structures, chemical processes or spectral properties.
This hands-on NIC Winter School focuses on the application of modern electronic structure calculations
and dynamical simulation techniques covering aspects of solid state and surface science,
chemical reactions and dynamics, as well as the structure and properties of large molecules and clusters.
The School will provide a practical introduction to the theory behind and handling of pertinent
software packages through practicals and tutorials in small groups using four codes.
The full-potential linearized augmented plane wave code FLEUR and the Korringa-Kohn-Rostocker Green function code KKR-GF,
the ab initio (Car-Parrinello) molecular dynamics simulation package CPMD,
and the highly efficient quantum chemistry code TURBOMOLE.
Although very different in concept and application focus,
all these codes are well-known prototypical representatives and are used in various supercomputer centres around the world.
The Lecture Notes can be downloaded for free (as an alternative to ordering a nice hardbound version from the NIC Secretariat).
This book should be cited as follows:
J. Grotendorst, S. Blügel, and D. Marx, Quantum Simulations of Complex Many-Body Systems: From Theory to Algorithms
For a broader overview about the state-of-the-art quantum simulation techniques in general see the
Lecture Notes of the NIC 2002 Winter School
on Quantum Simulations which you can download for free (as an alternative to ordering a nice
hardbound version from the NIC Secretariat).
This book should be cited as follows: In addition, an audio-visual multimedia presentation of the entire NIC 2002 Winter School is available on the web (the corresponding DVD can also be ordered from the NIC Secretariat).
Theoretical Chemistry in the 21st Century: The 'Virtual Lab'
Electronic structure calculation and computer simulation
became unified by Car and Parrinello
in terms of a dynamical propagation scheme where
the orbitals are treated as fictitious scalar fields
obeying classical mechanics.
This allows the treatment of multicomponent systems with complicated
interactions based on first principles.
Most importantly within Chemistry,
this idea opens an avenue to studying chemical
reactions that involve many coupled degrees of freedom,
such as those taking place in liquids, in the computer.
It is argued that one important branch of
Theoretical Chemistry will be devoted to developing
and applying such "virtual laboratory methods''.
Two recent examples where chemical reactions are induced
by photons (photochemistry) or by an external
mechanical force (mechanochemistry) are presented.
The article can be downloaded as a PDF file.
This article should be cited as follows:
D. Marx,
Parrinello Festschrift: From Physics via Chemistry to Biology
From the Editorial: It is an honor and a pleasure to dedicate this Festschrift to Professor Michele Parrinello on the occasion of his 60th birthday. His various original contributions to modern computational methods and algorithms in the realm of molecular sciences are invaluable and we are confident that they will enjoy an ever growing impact on our understanding thereof. Indeed, his work has already opened many new avenues for the study of processes and properties in diverse fields ranging from liquids to chemical reactions and biochemistry, bridging the gap from fundamental methodology to groundbreaking applications. It is instructive to retrace Parrinello's path in science, from...
The Editorial should be cited as follows:
W. Andreoni, D. Marx, and M. Sprik,
The Festschrift should be cited as follows:
W. Andreoni, D. Marx, and M. Sprik, Note: it is illegal to download these PDF files: please contact us at theochem@theochem.rub.de and you will receive a legal reprint as soon as possible. |
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