Linear Scaling Electronic Structure Methods

April 1 - 4, 2002

Schedule

All times in this Schedule are Pacific Time (PT)

Tutorials

Monday, April 1, 2002

Morning Session

Chair: Emily Carter (UCLA)
8:30 - 8:50 Check-In/Breakfast (Hosted by IPAM)
8:50 - 9:00 Welcome and Opening Remarks
9:00 - 10:15
Richard Martin (University of Illinois)

Density Functional Theory for Interacting Electrons
Presentation (PowerPoint File)
10:15 - 10:30 Break
10:30 - 11:45
Martin Mohlenkamp (Ohio University)

A Tutorial on Wavelets and their Applications
PDF Presentation
11:45 - 12:45 Lunch (on your own)

Afternoon Session

Chair: Roi Baer (Hebrew University)
12:45 - 2:00
Trygve Helgaker (University of Oslo)

Quantum Chemistry Methods
PDF Presentation
2:00 - 3:00
Danny Neuhauser (UCLA)

Efficient Eigenvalue Methods
Presentation (PowerPoint File)
3:00 - 3:30 Coffee Break
3:30 - 4:45
4:45 - 5:45
Martin Head-Gordon (University of California at Berkeley)

Fast methods for coulomb and exchange interactions in DFT calculation
Presentation (PowerPoint File)
5:45 - 7:00 Wine/Cheese Reception (Hosted by IPAM)

Research Presentations

Tuesday, April 2, 2002

Each talk will be 30 minutes with 15 minutes for discussion

Morning Session

Chair: Achi Brandt (Weizmann Institute)
8:30 - 9:00 Continental Breakfast
9:00 - 9:45
9:45 - 10:30
Roi Baer (Hebrew University, Jerusalem, Israel)

Phase coherent molecular electronics: challenges for linear scaling
Presentation (PowerPoint File)
10:30 - 11:00 Coffee Break
11:00 - 11:45
Philip Sterne (Lawrence Livermore National Laboratory)

A Finite-Element Approach for Electronic Structure Calculations
PDF Presentation
11:45 - 12:30
12:30 - 2:00 Lunch (on your own)

Afternoon Session

Chair: Emilio Artacho (Cambridge)
2:00 - 2:45
Michael J. Gillan (University College, London)

Linear Scaling DFT with b-splines

2:45 - 3:30
3:30 - 4:00 Coffee Break
4:00 - 4:45
4:45 - 5:45 Panel Discussion

Wednesday, April 3, 2002

Each talk will be 30 minutes with 15 minutes for discussion

Morning Session

Chair: Gregory Beylkin (University of Colorado, Boulder)

8:30 - 9:00 Continental Breakfast
9:00 - 9:45
Yan Wang (University of British Columbia, Vancouver)

O(M lnM) Orbital-Free Density Functional Theory

9:45 - 10:30
Achi Brandt (Weizmann Institute of Science)

Systematic upscaling: linear complexity and beyond
PDF Presentation
10:30 - 11:00 Coffee Break
11:00 - 11:45
11:45 - 12:30
Duane Johnson (University of Illinois)

Green's function O(N) DFT method
PDF Presentation
12:30 - 2:00 Lunch (on your own)

Afternoon Session

Chair: Emily Carter (UCLA)
2:00 - 2:45
2:45 - 3:30
3:30 - 4:00 Coffee Break
4:00 - 4:45
4:45 - 5:30
Martin Schuetz (University of Stuttgart)

Linear scaling coupled cluster theory
PDF Presentation
5:30 - 5:45 Social Time (Beverages available)
5:45 - 7:00 Dinner (Hosted by IPAM)

Thursday, April 4, 2002

Each talk will be 30 minutes with 15 minutes for discussion

Morning Session

Chair: Yousef Saad (University of Minnesota)
8:30 - 9:00 Continental Breakfast
9:00 - 9:45
9:45 - 10:15 Coffee Break
10:15 - 11:00
Arne Luechow (University of Duesseldorf)

Linear scaling in quantum Monte Carlo
PDF Presentation
11:00 - 11:45
Randy Hood (Lawrence Livermore National Laboratory)

Linear Scaling Quantum Monte Carlo
PDF Presentation
11:45 - 1:15 Lunch (on your own)

Afternoon Session

Chair: Achi Brandt (Weizmann Institute)
1:15 - 2:00
2:00 - 3:00 Discussions and Conclusion