All times in this Schedule are Pacific Time (PT)
Sunday, October 30, 2005
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6:00
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Arrival: informal get-together, registration and dinner
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Monday, October 31, 2005
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Morning Session
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8:00 - 8:50
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Check-In/Breakfast (Hosted by IPAM)
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8:50 - 9:00
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Welcome and Opening Remarks (Illumination Room)
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9:00 - 10:00
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Matthias Scheffler (Fritz-Haber-Institut der Max-Planck-Gesellschaft)
Basics of density-functional theory and fast guide to actual calculations
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10:00 - 10:20
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Break
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10:20 - 11:20
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Karlheinz Schwarz (Technische Universität Wien)
From APW to LAPW to (L)APW+lo
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11:20 - 12:20
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Peter Blaha (Technische Universität Wien)
Introduction to the WIEN2k code
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12:20 - 1:00
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Lunch (on your own)
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Afternoon Session
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2:00 - 6:00
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Peter Blaha (Vienna University of Technology) and Jutta Rogal (Fritz-Haber Institute)
Installing the WIEN2k code and Practical session I: Testing the numerical accuracy I, and calculating bulk E(V) curves
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6:00 - 7:00
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Matthias Scheffler (Fritz-Haber-Institut der Max-Planck-Gesellschaft)
Poster parade: announcing the posters, 2 minutes per participant
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7:00
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Poster Session with Dinner Buffet (posters will be on display until the end of the week)
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Tuesday, November 1, 2005
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Morning Session
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8:30 - 9:00
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Continental Breakfast
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9:00 - 10:00
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Peter Kratzer (Fritz-Haber-Institut der Max-Planck-Gesellschaft)
Algorithms for total-energy minimization and forces
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10:00 - 10:20
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Break
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10:20 - 11:20
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Christian Ratsch (UCLA)
Structure optimization, phase trasitions, phonons
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11:20 - 12:20
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Peter Blaha (Technische Universität Wien)
k-point summation, "electron temperature", and more
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12:20 - 2:00
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Lunch (on your own)
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Afternoon Session
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2:00 - 6:00
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Mahboubeh Hortamani (Fritz-Haber Institute) and Peter Kratzer (Fritz-Haber Institute)
Practical session II: Testing the numerical accuracy II, and calculating equilibrium structures, phase transitions frozen phonons
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6:00
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Dinner break...and back to the computers
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Wednesday, November 2, 2005
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Morning Session
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8:30 - 9:00
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Continental Breakfast
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9:00 - 10:00
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Martin Fuchs (Fritz-Haber-Institut der Max-Planck-Gesellschaft)
Comparison of different xc functionals
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10:00 - 10:20
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Break
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10:20 - 11:20
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Jutta Rogal (Fritz-Haber-Institut der Max-Planck-Gesellschaft)
Charge densities, energy bands, density of states, and Fermi surfaces
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11:20 - 12:20
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Karsten Reuter (Fritz-Haber-Institut der Max-Planck-Gesellschaft)
Bridging scales: Ab initio thermodynamics
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12:20 - 2:00
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Lunch (on your own)
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Afternoon Session
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2:00 - 6:00
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Mira Todorova (University of Sydney) and Karsten Reuter (Fritz-Haber Institute)
Practical session III: Calculating charge densities, energy bands, and density of states
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6:00
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Dinner break...and back to the computers
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Thursday, November 3, 2005
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Morning Session
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8:30 - 9:00
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Continental Breakfast
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9:00 - 10:00
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Marcus Elstner (Universität-GHS Paderborn)
QM/MM calculations and applications to Biophysics
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10:00 - 10:20
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Break
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10:20 - 11:20
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Karsten Reuter (Fritz-Haber-Institut der Max-Planck-Gesellschaft)
Bridging scales: Ab initio molecular dynamics and kinetic Monte Carlo
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11:20 - 12:20
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Mira Todorova (University of Sydney)
Calculating core-level shifts, surface core-level shifts, STM images
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12:20 - 2:00
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Lunch (on your own)
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Afternoon Session
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2:00 - 6:00
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Jutta Rogal (Fritz-Haber Institute) and Yongsheng Zhang (Fritz-Haber Institute)
Practical session IV: Calculations for surfaces; surface structure, surface core-level shifts, and STM images
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6:00
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Dinner break...and back to the computers
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Friday, November 4, 2005
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Morning Session
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8:30 - 9:00
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Continental Breakfast
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9:00 - 10:00
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Peter Blaha (Technische Universität Wien)
Spin-orbit coupling, magnetism, strongly correlated electrons: charge-, spin- and orbital ordering I
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10:00 - 10:20
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Break
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10:20 - 11:20
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Karlheinz Schwarz (Technische Universität Wien)
Spin-orbit coupling, magnetism, strongly correlated electrons: charge-, spin- and orbital ordering II
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11:20 - 12:20
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Claudia Ambrosch-Draxl (Karl-Franzens-Universität Graz)
Electron-phonon coupling
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12:20 - 2:00
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Lunch (on your own)
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Afternoon Session
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2:00 - 6:00
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Practical session V: Calculations on your own problems (with the help of all tutors)
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6:00
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Dinner break...and back to the computers
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Saturday, November 5, 2005
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Morning Session
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8:30 - 9:00
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Continental Breakfast
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9:00 - 10:00
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Patrick Rinke (Fritz-Haber-Institut der Max-Planck-Gesellschaft)
Novel functionals and the GW approach
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10:00 - 10:20
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Break
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10:20 - 11:20
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Claudia Ambrosch-Draxl (Karl-Franzens-Universität Graz)
Excited states: time-dependent DFT, self-energies in the GW approximation, and evaluating the Bethe-Salpeter equation
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11:20 - 12:20
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Joerg Behler (Fritz-Haber-Institut der Max-Planck-Gesellschaft)
Comparison of different methods and codes:(L) APW, LMTO, PAW, pseudo potentials, gaussian, etc.
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12:20
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Lunch (on your own) followed by rollerblading or biking at Venice and Santa Monica beaches
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