Linear Scaling Electronic Structure Methods - IPAM

Linear Scaling Electronic Structure Methods

April 1 - 4, 2002

Schedule

All times in this Schedule are Pacific Time (PT)

Monday, April 1, 2002

Morning Session

00:00-00:00
Tutorials
Chair: Emily Carter (UCLA)
08:30-08:50
Check-In/Light Breakfast (Hosted by IPAM)
08:50-09:00
Welcome and Opening Remarks
09:00-10:15
Richard Martin (University of Illinois at Urbana-Champaign)
Density Functional Theory for Interacting Electrons
10:15-10:30
Break
10:30-11:45
Martin Mohlenkamp (Ohio University)
A Tutorial on Wavelets and their Applications
11:45-12:45
Lunch (on your own)

Afternoon Session

Chair: Roi Baer (Hebrew University)
12:45-14:00
Trygve Helgaker (University of Oslo)
Quantum Chemistry Methods
14:00-15:00
Danny Neuhauser (University of California, Los Angeles (UCLA))
Efficient Eigenvalue Methods
15:00-15:30
Coffee Break
15:30-16:45
Tanja Füllenbach (FhG-SCAI)
Tutorial on Multigrid and Local Refinement Methods
16:45-17:45
Martin Head-Gordon (University of California at Berkeley)
Fast methods for coulomb and exchange interactions in DFT calculation
17:45-19:00
Wine/Cheese Reception (Hosted by IPAM)

Tuesday, April 2, 2002

Morning Session

00:00-00:00
Research Presentations
08:00-08:00
Each talk will be 30 minutes with 15 minutes for discussion
Chair: Achi Brandt (Weizmann Institute)
08:30-09:00
Continental Breakfast
09:00-09:45
Jerry Bernholc (North Carolina State University)
Multigrid DFT calculations, optimized localized orbitals and nearly <i>O(N)</i> calculations of quantum transport
09:45-10:30
Roi Baer (Hebrew University)
Phase coherent molecular electronics: challenges for linear scaling
10:30-11:00
Coffee Break
11:00-11:45
Philip Sterne (Lawrence Livermore National Laboratory)
A Finite-Element Approach for Electronic Structure Calculations
11:45-12:30
Stefan Goedecker (Universität Basel)
Extensions of the traditional linear scaling concepts

Afternoon Session

12:30-14:00
Lunch (on your own)
Chair: Emilio Artacho (Cambridge)
14:00-14:45
Michael J. Gillan (University College, London)
Linear Scaling DFT with b-splines
14:45-15:30
Peter Haynes (Cambridge University)
Linear-scaling DFT using localised spherical-waves and real-space grids
15:30-16:00
Coffee Break
16:00-16:45
Matt Challacombe (Los Alamos National Laboratory)
An Irregular Approach to Parallelism in Linear Scaling Quantum Chemistry
16:45-17:45
Panel Discussion

Wednesday, April 3, 2002

Morning Session

00:00-00:00
Each talk will be 30 minutes with 15 minutes for discussion
Chair: Gregory Beylkin (University of Colorado, Boulder)
08:30-09:00
Continental Breakfast
09:00-09:45
Yan Wang (University of British Columbia, Vancouver)
O(M lnM) Orbital-Free Density Functional Theory
09:45-10:30
Achi Brandt (Weizmann Institute of Science)
Systematic upscaling: linear complexity and beyond
10:30-11:00
Coffee Break
11:00-11:45
David Mazziotti (University of Chicago)
Linear Scaling and the 1,2-Contracted Schrodinger Equation
11:45-12:30
Duane Johnson (University of Illinois)
Green's function O(N) DFT method

Afternoon Session

12:30-14:00
Lunch (on your own)
Chair: Emily Carter (UCLA)
14:00-14:45
Danny Sorensen (Rice University)
Implicitly Restarted Krylov Projection Methods for Large Eigenvalue Problems
14:45-15:30
Gustavo Scuseria (Rice University)
Linear scaling DFT, Hartree-Fock, MP2 and coupled cluster theories
15:30-16:00
Coffee Break
16:00-16:45
Derek Walter (UCLA)
Weak-Pairs Pseudospectral Multireference Configuration Interaction
16:45-17:30
Martin Schuetz (University of Stuttgart)
Linear scaling coupled cluster theory
17:30-17:45
Social Time (Beverages available)
17:45-19:00
Dinner (Hosted by IPAM)

Thursday, April 4, 2002

Morning Session

00:00-00:00
Each talk will be 30 minutes with 15 minutes for discussion
Chair: Yousef Saad (University of Minnesota)
08:30-09:00
Continental Breakfast
09:00-09:45
Oren Livne (Weizmann Institute of Science)
O(NlnN) Calculation of N Eigenfunctions of Differential Operators
09:45-10:15
Coffee Break
10:15-11:00
Arne Luechow (University of Duesseldorf)
Linear scaling in quantum Monte Carlo
11:00-11:45
Randy Hood (Lawrence Livermore National Laboratory)
Linear Scaling Quantum Monte Carlo
11:45-13:15
Lunch (on your own)

Afternoon Session

Chair: Achi Brandt (Weizmann Institute)
13:15-14:00
Weitao Yang (Duke University)
Linear Scaling Methods and Applications with the Divide-and-Conquer Method and with Localized Orbitals
14:00-15:00
Discussions and Conclusion
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