Gordon Research Conferences
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Conference Program
 
Time-Dependent Density-Functional Theory
August 11-16, 2013
University of New England
Biddeford, ME

Related Meeting Information
The Time-Dependent Density-Functional Theory Gordon Research Conference was held in conjunction with the Time-Dependent Density-Functional Theory Gordon-Kenan Research Seminar. Please refer to the Time-Dependent Density-Functional Theory GKRS web page for more information.

The impact of time-dependent density-functional theory (TDDFT) in quantum chemistry and materials sciences continues to grow, as evidenced by its increasing use on a widening range of applications. TDDFT has achieved an unprecedented balance between accuracy and efficiency for calculations of the excitation spectra and response of molecules, biomolecules, and solids. Recent years have seen adventurous explorations of non-adiabatic electron-ion dynamics in photochemical reactions, mechanisms of solar cell devices, molecular conductance through nanostructures, viscosity arising from electron-interaction, strong-field processes such as high-harmonic generation, and even optimal control at the attosecond time-scale. Although the theory is an exact reformulation of the quantum dynamics of interacting many-body systems, how well it works in practice in these applications depends on approximations for exchange-correlation effects. Significant progress has been made in recent years as to the understanding of when the usual approximations are expected to work well and when they are expected to fail, especially in the linear response regime, and there is intense on-going research in developing more accurate approximations.

The purpose of this 2013 Gordon Research Conference is to bring together developers and users of TDDFT, to discuss the most recent advances, the most pressing challenges, as well as new directions for development and applications. The friendly, open, and lively atmosphere that has prevailed in our previous conferences will foster constructive scientific exchanges throughout the week, both in the discussions following talks, poster sessions, and more informally. 2013 is a particularly special year for TDDFT, resonating with the 90th birthday of Walter Kohn, the 70th birthday of John Perdew, and the 60th birthday of Hardy Gross.


Contributors

SUNDAY
2:00 pm - 9:00 pmArrival and Check-in
6:00 pmDinner
7:30 pm - 7:40 pmWelcome / Introductory Comments by GRC Site Staff
7:40 pm - 9:30 pmFunctional Development
Discussion Leader: Carsten Ullrich (University of Missouri-Columbia)
7:40 pm - 8:20 pmRobert van Leeuwen (University of Jyväskylä)
"Existence, Uniqueness, and Construction of the Density-Potential Mapping in TDDFT"
8:20 pm - 8:35 pmDiscussion
8:35 pm - 9:15 pmGiovanni Vignale (University of Missouri)
"Density Functional Theory of Thermoelectric Phenomena"
9:15 pm - 9:30 pmDiscussion
MONDAY
7:30 am - 8:30 amBreakfast
9:00 am - 12:30 pmLinear and Non-Linear Phenomena in Solids
Discussion Leader: Lucia Reining (École Polytechnique, Palaiseau)
9:00 am - 9:40 amRex Godby (University of York)
"Kohn-Sham Electric Fields in Static and Dynamic Systems"
9:40 am - 10:00 amDiscussion
10:00 amCoffee Break
10:30 am - 11:10 amSangeeta Sharma (Max-Planck Institute Halle)
"Time Propagation in Extended Systems: Demagnetization by Light"
11:10 am - 11:30 amDiscussion
11:30 am - 12:10 pmKazuhiro Yabana (University of Tsukuba)
"Multiscale Description for Strong Electromagnetic Fields in Solids"
12:10 pm - 12:30 pmDiscussion
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 pmCharge Transport
Discussion Leader: Barry Dunietz (Kent State University)
7:30 pm - 8:10 pmEran Rabani
"Reduced Dynamics in Non-Equilibrium Quantum Impurity Models"
8:10 pm - 8:30 pmDiscussion
8:30 pm - 9:10 pmTroy van Voorhis (Massachusetts Institute of Technology)
"DFT and low-lying excited states: TD or not TD?"
9:10 pm - 9:30 pmDiscussion
TUESDAY
7:30 am - 8:30 amBreakfast
9:00 am - 12:30 pmElectron Dynamics in Real Time
Discussion Leader: Stephan Kümmel (Universität Bayreuth)
9:00 am - 9:40 amKatsuyuki Nobusada (Institute for Molecular Science, Okazaki)
"TDDFT for Electron and Electromagnetic Field Coupled Dynamics in Nanostructures"
9:40 am - 10:00 amDiscussion
10:00 amGroup Photo / Coffee Break
10:30 am - 11:10 amAlberto Castro (BIFI Institute, University of Zaragoza)
"Progress in the Control of Electron Dynamics"
11:10 am - 11:30 amDiscussion
11:30 am - 12:10 pmAndrea Marini (Istituto di Struttura della Materia, CNR)
"Unraveling Ultrafast Photo-Induced Phenomena: An Ab-Initio Approach Based on the Non-Equilibrium Green's Function Method"
12:10 pm - 12:30 pmDiscussion
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 pmExcitations in Molecules (TDDFT and Beyond)
Discussion Leader: Leeor Kronik (Weizmann Institute of Science)
7:30 pm - 8:10 pmRoi Baer (The Hebrew University of Jerusalem)
"Expeditious Stochastic Approaches for Prosaic Acronyms (DFT-MP2-RPA-GW)"
8:10 pm - 8:30 pmDiscussion
8:30 pm - 9:10 pmAnna Krylov (University of Southern California)
"Spin-Flip DFT and CC Approaches for Bond-Breaking, Polyradicals, and Conical Intersections"
9:10 pm - 9:30 pmDiscussion
WEDNESDAY
7:30 am - 8:30 amBreakfast
9:00 am - 12:30 pmCoupled Electron-Ion Dynamics
Discussion Leader: Federica Agostini (Max-Planck Institute, Halle)
9:00 am - 9:40 amJoseph Subotnik (University of Pennsylvania)
"Friction and Decoherence: The Nasty and Fun Parts of Nonadiabatic Dynamics"
9:40 am - 10:00 amDiscussion
10:00 amCoffee Break
10:30 am - 11:10 amIvano Tavernelli (EPF Lausanne)
"TDDFT-Based Nonadiabatic Dynamics with Classical and Quantum Trajectories"
11:10 am - 11:30 amDiscussion
11:30 am - 12:10 pmEric Suraud (Université Paul Sabatier, Toulouse)
"Towards the Inclusion of Dissipative Effects in TDDFT"
12:10 pm - 12:30 pmDiscussion
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 pmLarge Systems
Discussion Leader: Michele Pavanello (Rutgers-Newark)
7:30 pm - 8:10 pmAlan Aspuru-Guzik (Harvard University)
"TDDFT for Open Quantum Systems"
8:10 pm - 8:30 pmDiscussion
8:30 pm - 9:10 pmAdam Wasserman (Purdue University)
"Fragment-Based TDDFT"
9:10 pm - 9:30 pmDiscussion
THURSDAY
7:30 am - 8:30 amBreakfast
9:00 am - 12:30 pmFundamentals of Functionals in DFT and TDDFT
(a session in honor of the 90th birthday of Walter Kohn, the 70th birthday of John Perdew, and the 60th birthday of Hardy Gross)
Discussion Leader: Hardy Gross (Max Planck Institute of Microstructure Physics)
9:00 am - 9:40 amStefan Kurth (Universidad del Pais Vasco)
"The derivative discontinuity and dynamical exchange-correlation corrections to transport"
9:40 am - 10:00 amDiscussion
10:00 amCoffee Break
10:30 am - 11:10 amJohn Perdew (Tulane University)
"Meta-generalized gradient approximations that recognize covalent, metallic, and weak bonds"
11:10 am - 11:30 amDiscussion
11:30 am - 12:10 pmKieron Burke (University of California at Irvine)
"Limitations in the Works of Kohn, Perdew, and Gross"
12:10 pm - 12:30 pmDiscussion
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 pmCorrelation Energies via TDDFT for Weak Interactions
Discussion Leader: Adrienn Ruzsinszky (Tulane University)
7:30 pm - 8:10 pmErin Johnson (University of California at Merced)
"Dispersion Interactions from the Exchange-Hole Dipole Moment"
8:10 pm - 8:30 pmDiscussion
8:30 pm - 9:10 pmFilipp Furche (University of California at Irvine)
"Electron Correlation Beyond the Random Phase Approximation"
9:10 pm - 9:30 pmDiscussion
FRIDAY
7:30 am - 8:30 amBreakfast
9:00 amDeparture

 
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