Lehrstuhl für Theoretische Chemie 

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: 9780521898638, hardback, 578 pages, 1669 references
Computational Trends in Solvation and Transport in Liquids
The present Jülich CECAM School on Computational Science, which is cosupported
by the Cluster of Excellence Ruhr Explores Solvation RESOLV, has a main focus on
"Solvation Science", which is increasingly recognized as an interdisciplinary field akin
to "Materials Science" or "Neuroscience". The School addresses a variety of different
computational and simulation methods, appropriate for those hierarchies of time and
lengthscales which are a challenge for modeling and simulation in Solvation Science.
Therefore, the School is intended as a continuation of former Schools, organized in
Jülich in 2009 and 2012, focusing on
Multiscale Simulation Methods in Molecular Sciences
and Hierarchical Methods for Dynamics in Complex Molecular Systems. The key of
the present School is to introduce to a broad scientific audience modern computational
methods which originate from a wide background but which can be applied to a variety of
different scales, both in time and length, to describe solvation and transport phenomena
on different levels of approximation. Problems associated with solvation and transport
emerge in various distinct fields, ranging from fundamental questions in wet chemistry
or soft matter physics to industrial applications in chemical engineering, which naturally
induces a highly interdisciplinary character. Therefore, one aim of this School is to bring
people together from diverse disciplines and various background in addition to triggering
exchange of ideas between established experts and students  being the next generation of
researchers.
This book should be cited as follows:
G. Sutmann, J. Grotendorst, G. Gompper, and D. Marx,
Hierarchial Methods for Dynamics in Complex Molecular Systems
Generating and analyzing the dynamics of molecular systems is a true challenge to
molecular simulation. It includes processes that happen on the femtosecond scale,
such as photoinduced nonadiabatic (bio)chemical reactions, and touches the range of
seconds, being e.g. relevant in biophysics to cellular processes or in material sciences
to crack propagation. Thus, many orders of magnitude in time need to be covered either
concurrently or hierarchically.
The key issue of this book
is to dwell on hierarchical methods for dynamics having primarily in mind
systems described in terms of many atoms or molecules. One extreme end of relevant time
scales is found in the subfemtosecond range but which influence dynamical events which
are orders of magnitude slower. Examples for such phenomena might be photoinduced
switching of individual molecules, which results in largeamplitude relaxation in liquids
or photodriven phase transitions of liquid crystals, phenomena for which nonadiabatic
quantum dynamics methods were developed. The other end of relevant time scales is
found in a broad range of microseconds, seconds or beyond and which governs e.g.
nonequilibrium dynamics in polymer flows or blood cells in complex geometries like
microvessels. Special mesoscopic techniques are applied for these time and lengthscales
to couple the atomistic nature of particles to the hydrodynamics of flows.
This book should be cited as follows:
J. Grotendorst, G. Sutmann, G. Gompper, and D. Marx,
Multiscale Simulation Methods in Molecular Sciences
In this book, three topic areas will be covered focusing on how to deal with hard matter, soft matter, and bio matter where it is necessary to cope with disparate length and time scales. Aspects like coarse graining of molecular systems and solids, quantum/classical hybrid methods, embedding and multiple time step techniques, creating reactive potentials, multiscale magnetism, adaptive resolution ideas or hydrodynamic interactions will be discussed in detail. In addition, another series of lectures will be devoted to the genuine mathematical and the generic algorithmic aspects of multiscale approaches and their parallel implementation on large, multiprocessor platforms including techniques such as multigrid and wavelet transformations. Although this is beyond what can be achieved in a very systematic fashion given the breadth of the topic, introductions will be given to fundamental techniques such as molecular dynamics, Monte Carlo simulation, and electronic structure (total energy) calculations in the flavour of both wavefunctionbased and densitybased methods.
This book should be cited as follows:
J. Grotendorst, N. Attig, S. Blügel, 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 handson 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 fullpotential linearized augmented plane wave code FLEUR and the KorringaKohnRostocker Green function code KKRGF,
the ab initio (CarParrinello) 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 wellknown 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, 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. 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,
Quantum Simulations of Complex ManyBody Systems: From Theory to Algorithms
For a broader overview about the stateoftheart 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 audiovisual 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). First Principles Molecular Dynamics Involving Excited States and Nonadiabatic Transitions
Extensions of traditional molecular dynamics to excited electronic states and
nonBornOppenheimer 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,
Ab Initio Molecular Dynamics: Theory and Implementation
This review article describes various types of
ab initio molecular dynamics techniques
(such as e.g. CarParrinello 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,


⇑ 
Impressum&Disclaimer / Email to the webmaster of this hompage: webmaster@theochem.ruhrunibochum.de Source File: cprev.wml (Thu Mar 9 15:04:59 2017) ($Revision: 1.22 $) Translated to HTML: Thu Mar 9 15:19:38 2017 