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Recommendations for further reading
- General Introduction to Theory and Methods
Jorge Kohanoff, ``Electronic Structure Calculation for Solids and Molecules'',
Cambridge University Press, 2006, ISBN-13 978-0-521-81591-8
http://www.cambridge.org/9780521815918
- General introduction to Car-Parrinello simulation
D. Marx and J. Hutter, ``Modern Methods and Algorithms of Quantum Chemistry'',
Forschungszentrum Jülich, NIC Series, Vol. 1 (2000), 301-449
http://www.fz-juelich.de/nic-series/Volume3/marx.pdf
W. Andreoni and A. Curioni,
``New Advances in Chemistry and Material Science with CPMD and Parallel Computing'',
Parallel Computing, 26 (2000) 819.
- Electronic Structure Theory
Richard M. Martin, "Electronic Structure: Basic Theory and Practical Methods'",
Cambridge University Press, 2004, ISBN-13: 978-0-521-78285-2
http://electronicstructure.org
- General overview about quantum simulation techniques
J. Grotendorst, D. Marx, and A. Muramatsu,
Quantum Simulations of Complex Many-Body Systems:
From Theory to Algorithms,
(John von Neumann Institute for Computing,
Forschungszentrum Jülich 2002);
Printed Version:
ISBN 3-00-009057-6
Electronic Version:
http://www.fz-juelich.de/nic-series/volume10/
Audio-Visual Version:
http://www.fz-juelich.de/video/wsqs/
- Molecular dynamics simulation
M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids
(Clarendon Press, Oxford, 1987; reprinted 1990).
D. Frenkel and B. Smit, Understanding Molecular Simulation -
From Algorithms to Applications (Academic Press, San Diego, 1996).
M. E. Tuckerman and G. J. Martyna, J. Phys. Chem. B 104 (2000), 159
- Pseudopotentials
http://www.pci.unizh.ch/gruppe.hutter/e/information/pplib.tar.gz
http://www.cpmd.org/cpmd_download.html
http://cvs.berlios.de/cgi-bin/viewcvs.cgi/cp2k/potentials/Goedecker/cpmd/
http://www.fhi-berlin.mpg.de/th/fhi98md/fhi98PP/
http://www.physics.rutgers.edu/~dhv/uspp/
http://www.pwscf.org/pseudo.htm
- Parallelization & Performance
J. Hutter and A. Curioni,
Parallel Computing 31, 1 (2005).
J. Hutter and A. Curioni,
ChemPhysChem 6, 1788-1793 (2005).
C. Bekas and A.Curioni,
Parallel Computing 34, 441-450 (2008).
Next: Original Literature
Up: Introduction
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Contents
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Costas Bekas
2008-09-04