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Linear Scaling Electronic Structure MethodsApril 1 - 4, 2002Organizing Committee:
Emilio Artacho
(Cambridge University)
IntroductionTheoretical chemists and physicists have been consumed during the 1990’s with reducing the expense of various numerical solutions to solving the Schrödinger equation, so that larger numbers of atoms can be treated “from first principles”. In particular, there are instances in which collective effects ranging over thousands of atoms may be important to include in models of the behavior of, e.g., proteins or metal surfaces, and where empirical potential molecular dynamics methods simply fail to capture the essential phenomenon. The strategy for reducing the expense has taken the form of reducing the “scaling” or the power law dependence on the number of electrons/size of basis set included in the model. While conventional numerical approaches scale anywhere from cubically to the eighth (!) power in the size of the system, new strategies have reduced this scaling to linear in many instances. However, these methods generally not globally applicable. For example, one strategy involves localization of orbitals (one-electron wavefunctions) to construct a banded density matrix. This works only for insulators or semiconductors. Another approach has been shown thus far to work well only for metals. The purpose of this workshop is to bring together chemists, physicists, and mathematicians interested in developing new linear scaling algorithms that will have global applicability. The workshop will bring together the leaders in various approaches and will reach out to applied mathematicians interested in the challenge laid out above. The hope is that the outcome will be some fresh ideas for approaches to follow, which will further this exciting field. SpeakersRoi Baer (Hebrew University, Jerusalem, Israel)Jerry Bernholc (North Carolina State University) Achi Brandt (Weizmann Institute of Science) Matt Challacombe (Los Alamos National Laboratory) Tanja Füllenbach (FhG-SCAI) Michael J. Gillan (University College, London) Stefan Goedecker (CEA DRFMC/SP2M) Peter Haynes (Cambridge University) Martin Head-Gordon (University of California at Berkeley) Trygve Helgaker (University of Oslo) Randy Hood (Lawrence Livermore National Laboratory) Duane Johnson (University of Illinois) Oren Livne (Weizmann Institute of Science) Arne Luechow (University of Duesseldorf) Richard Martin (University of Illinois) David Mazziotti (Princeton University) Martin Mohlenkamp (Ohio University) Danny Neuhauser (UCLA) Martin Schuetz (University of Stuttgart) Gustavo Scuseria (Rice University) Danny Sorensen (Rice University) Philip Sterne (Lawrence Livermore National Laboratory) Derek Walter (UCLA) Yan Wang (University of British Columbia, Vancouver) Weitao Yang (Duke University) Contact Us:Institute for Pure and Applied Mathematics (IPAM) |
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