Gordon Research Conferences
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Conference Program
 
Time-Dependent Density-Functional Theory
July 5-10, 2009
Colby-Sawyer College
New London, NH

Time-dependent density-functional theory (TDDFT) is an extension of density functional theory (DFT) to time-dependent problems, and can be viewed as an alternative formulation of time-dependent quantum mechanics. The use of TDDFT is increasing, and it is fast becoming one of the tools of choice to get accurate and reliable predictions for excited-state properties in solid state physics, chemistry and biophysics, both in the linear and non-linear regimes. This interest has been motivated by the recent developments of TDDFT (and time-dependent current functional theory) and include the description of photo-absorption cross section of molecules and nanostructures, electron-ion dynamics in the excited state triggered by either a small or high intense laser fields, van der Waals interactions, development of new functionals coping with memory and non-locality effects, applications to biological systems, transport phenomena, optical spectra of solids and low-dimensional structures (as nanotubes, polymers, and surfaces), etc.

The purpose and scope of this Gordon Research Conference is to provide a platform for discussing the current state of the art of the rapidly progressing, highly interdisciplinary field of TDDFT, to identify and debate open questions, and to point out new promising research directions. We plan to bring together scientists of different backgrounds, from chemistry and physics to biology and material science, in the unique intellectual environment provided by a Gordon Research Conference.


SUNDAY
2:00 pm - 9:00 pmArrival and Check-in (Office Closed 6:00 pm - 7:00 pm)
6:00 pmDinner
7:30 pm - 7:40 pmWelcome / Introductory Comments by GRC Site Staff
7:40 pm - 9:30 pmSPECTROSCOPY OF COMPLEX SYSTEMS
Discussion Leader: Angel Rubio (U. of the Basque Country, Spain)
7:40 pm - 8:20 pm Nicola Marzari (MIT)
"Transition-metal complexes and evil tails of self-interaction"
8:20 pm - 8:35 pm Discussion
8:35 pm - 9:15 pm Stefano Baroni (SISSA, Trieste, Italy)
"Harnessing molecular excited states with Lanczos chains"
9:15 pm - 9:30 pm Discussion
MONDAY
7:30 am - 8:30 amBreakfast
9:00 am - 12:30 pmNEW THEORETICAL DEVELOPMENTS
Discussion Leader: Neepa Maitra (Hunter College, New York)
9:00 am - 9:40 am Gustavo E. Scuseria (Rice University)
"Range-separated hybrid functionals including RPA correlation"
9:40 am - 10:00 am Discussion
10:00 am Coffee Break / Group Photo
10:30 am - 11:10 am Martin Head-Gordon (University of California, Berkeley)
"Self-interaction free and long-range corrected methods for excited states"
11:10 am - 11:30 am Discussion
11:30 am - 12:10 pm John Dobson (Griffith University, Australia)
"TDCDFT and the inhomogeneous Singwi-Tosi-Land-Sjolander formalism"
12:10 pm - 12:30 pm Discussion
12:30 pmLunch
1:30 pm - 4:00 pmFree Time
4:00 pm - 6:00 pmPoster Session
6:00 pmDinner
7:30 pm - 9:30 pmNEW APPROACHES TO SOLIDS
Discussion Leader: Stephan Kuemmel (Universität Bayreuth, Germany)
7:30 pm - 8:10 pm Georg Kresse (Univ. Wien, Austria)
"Beyond the local approximation: total energies from adiabatic coupling"
8:10 pm - 8:30 pm Discussion
8:30 pm - 9:10 pm Claudia Ambrosch-Draxl (University of Leoben, Austria)
"Time-dependent density functional theory versus Bethe Salpeter equation: Excitation spectra calculated within an all-electron framework"
9:10 pm - 9:30 pm Discussion
TUESDAY
7:30 am - 8:30 amBreakfast
9:00 am - 12:30 pmELECTRONIC TRANSPORT - I
Discussion Leader: Massimiliano di Ventra (University of California, San Diego)
9:00 am - 9:40 am Harold Baranger (Duke University)
"Conduction Through Nanoscale Interacting Systems: Opportunities for TDDFT"
9:40 am - 10:00 am Discussion
10:00 am Coffee Break
10:30 am - 11:10 am Kristian Thygessen (Technical University of Denmark)
"Incorporating exchange-correlation effects in quantum transport using many-body perturbation theory"
11:10 am - 11:30 am Discussion
11:30 am - 12:10 pm Mark Ratner (Northwestern University)
"Molecular Junction Transport: Resonances, States and Behaviors"
12:10 pm - 12:30 pm Discussion
12:30 pmLunch
1:30 pm - 4:00 pmFree Time
4:00 pm - 6:00 pmPoster Session
6:00 pmDinner
7:30 pm - 9:30 pmELECTRONIC TRANSPORT - II
Discussion Leader: Kieron Burke (UC Irvine)
7:30 pm - 8:10 pm Daniel Neuhauser (University of California, Los Angeles)
"Quantum Drude Friction for TDDFT"
8:10 pm - 8:30 pm Discussion
8:30 pm - 9:10 pm Robert van Leeuwen (University of Jyväskylä, Finland)
"Many-body Green function theory and TDDFT for transient phenomena in quantum transport"
9:10 pm - 9:30 pm Discussion
WEDNESDAY
7:30 am - 8:30 amBreakfast
9:00 am - 12:30 pmPHOTOBIOCHEMISTRY
Discussion Leader: Filipp Furche (University of California, Irvine)
9:00 am - 9:40 am Paolo Carloni (SISSA, Italy)
"TDDFT studies on fluorescence probes used in biochemistry"
9:40 am - 10:00 am Discussion
10:00 am Coffee Break
10:30 am - 11:10 am Dage Sundholm (University of Helsinki, Finland)
"Ab Initio and TDDFT Studies of Excited States of Biochromophores"
11:10 am - 11:30 am Discussion
11:30 am - 12:10 pm Daniele Varsano (INFM-S3, Italy)
"Optical absorption and circular dichroism of biomolecules in TDDFT"
12:10 pm - 12:30 pm Discussion
12:30 pmLunch
1:30 pm - 4:00 pmFree Time
4:00 pm - 6:00 pmPoster Session
6:00 pmDinner
7:30 pm - 9:30 pmOPTIMAL CONTROL THEORY
Discussion Leader: Carsten Ullrich (University of Missouri)
7:30 pm - 8:10 pm Eberhard K.U. Gross (Freie Universität Berlin, Germany)
"TDDFT and optimal control theory: Scenes of a difficult marriage"
8:10 pm - 8:30 pm Discussion
8:30 pm - 9:10 pm Alberto Castro (Freie Universität Berlin, Germany)
"Quantum Optimal Control Theory with TDDFT"
9:10 pm - 9:30 pm Discussion
THURSDAY
7:30 am - 8:30 amBreakfast
9:00 am - 12:30 pmREAL-TIME DYNAMICS
Discussion Leader: Troy Van Voorhis (MIT)
9:00 am - 9:40 am André D. Bandrauk (Université de Sherbrooke, Canada)
"Imaging Molecular Orbitals from Ionization with Intense Laser Pulses - TDDFT Results"
9:40 am - 10:00 am Discussion
10:00 am Coffee Break
10:30 am - 11:10 am Todd Martinez (University of Illinois)
"Conical Intersections and TDDFT"
11:10 am - 11:30 am Discussion
11:30 am - 12:10 pm Xavier Andrade (University of the Basque Country, Spain)
"A time-dependent perspective to vibrational spectroscopy"
12:10 pm - 12:30 pm Discussion
12:30 pmLunch
1:30 pm - 4:00 pmFree Time
4:00 pm - 6:00 pmPoster Session
6:00 pmDinner
7:00 pm - 7:30 pmBusiness Meeting
(Nominations for the next Vice Chair; Fill out Conference Evaluation Forms; Discuss future Site & Scheduling preferences; Election of the next Vice Chair)
7:30 pm - 9:30 pmNUMERICAL DEVELOPMENTS
Discussion Leader: Stefano Baroni (SISSA, Italy)
7:30 pm - 8:10 pm Giulia Galli (University of California, Davis)
"Evaluation of dielectric matrices for excited state and correlation energy calculations"
8:10 pm - 8:30 pm Discussion
8:30 pm - 9:10 pm John Perdew (Tulane University, New Orleans)
"Toward self-interaction-free density functionals"
9:10 pm - 9:30 pm Discussion
FRIDAY
7:30 am - 8:30 amBreakfast
9:00 amDepart

 
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