Modern Methods and Algorithms of Quantum Chemistry Proceedings, Second Edition.

Modern Methods and Algorithms of Quantum Chemistry Proceedings, Second Edition. Wintershool, 21 - 25 February 2000. NIC Series: Volume 3

by:Johannes Grotendorst (Editor)   


  
Modern Methods and Algorithms of Quantum Chemistry Proceedings, Second Edition. Wintershool, 21 - 25 February 2000. NIC Series: Volume 3
By Johannes Grotendorst (Editor)  

Publisher: NIC-Directors
Number Of Pages: 638
Publication Date: 2000-01-01
ISBN-10 / ASIN: 3000058346
ISBN-13 / EAN: 9783000058349   
Computational quantum chemistry has long promised to become a major tool for the study of molecular properties and reaction mechanisms. The fundamental methods of quantum chemistry date back to the earliest days of quantum mechanics in the first decades of the twentieth century. However, widespread quantitative applications have only become common practice in recent times, primarily because of the explosive developments in computer hardware and the associated achievements in the design of new and improved theoretical methods and computational techniques. The significance of these advances in computational quantum chemistry is unterlined by the 1998 chemistry Nobel prize to Walter Kohn and John Pople; this award also documents the increasing acceptance of computer simulations and scientific computing as an important research method in chemistry.   
Preface
J. Grotendorst
Industrial Challenges for Quantum Chemistry
Ansgar Sch?fer, BASF AG, Ludwigshafen
Ab Initio Treatment of Large Molecules
Reinhart Ahlrichs, Simon Elliott, Uwe Huniar, Universit?t Karlsruhe
Parallel Programming Models, Tools and Performance Analysis
Michael Gerndt, Forschungszentrum Jülich
Basic Numerical Libraries for Parallel Systems
Inge Gutheil, Forschungszentrum Jülich
Tools for Parallel Quantum Chemistry Software
Thomas Steinke, ZIB, Berlin
Ab Initio Methods for Electron Correlation in Molecules
Peter Knowles, University of Birmingham, United Kingdom
Martin Schütz, Hans-Joachim Werner, Universit?t Stuttgart
R12 Methods, Gaussian Geminals
Wim Klopper, Utrecht University
Direct Solvers for Symmetric Eigenvalue Problems
Bruno Lang, RWTH Aachen
Semiempirical Methods
Walter Thiel, MPI für Kohlenforschung, Mülheim an der Ruhr
Hybrid Quantum Mechanics/Molecular Mechanics Approaches
Paul Sherwood, Daresbury Laboratory, United Kingdom
Subspace methods for Sparse Eigenvalue Problems
Bernhard Steffen, Forschungszentrum Jülich
Computing Derivatives of Computer Programs
Christian Bischof, Martin Bücker, RWTH Aachen
Ab initio Molecular Dynamics: Theory and Implementation
Dominik Marx, Ruhr-Universit?t Bochum
Jürg Hutter, Universit?t Zürich
Relativistic Electronic-Structure Calculations for Atoms and Molecules
Markus Reiher, Bernd He?, Universit?t Erlangen-Nürnberg
Effective Core potentials
Michael Dolg, Universit?t Bonn
Molecular Properties
Jürgen Gauss, Universit?t Mainz
Tensors in Electronic Structure Theory:
Basic Concepts and Applications to Electron Correlation Models
Martin Head-Gordon, Michael Lee, Paul Maslen, Troy van Voorhis, Steven Gwaltney, University of California at Berkeley, USA                   下载链接:http://rapidshare.com/files/246387427/3000058346.rar