Workshop Details
Telluride School on Time-Dependent Density Functional Theory (FACULTY REGISTRATION ONLY)
07/11/2017 - 07/15/2017
Meeting Description:

TSRC is home to the first Telluride School on Time-Dependent Density Functional Theory. Founded and led by Christine Isborn of University of California, Merced, Neepa Maitra of Hunter College CUNY, and Andre Schleife of the University of Illinois, the school will be held for the first time in 2017.

This summer school, aimed at graduate students and postdoctoral fellows, seeks to create and maintain a national community of scholars with a deep understanding of TDDFT, both regarding its capabilities, limitations, and high-performance computing context. This school aims to equip students with the required expertise to simulate complicated time-dependent quantum dynamics and charge transfer phenomena. Through the theoretical lectures planned for the morning, together with hands-on practical sessions in the afternoons, graduate students and junior postdocs will gain an informed working knowledge and
understanding of the field. Following the 5-day school, there will be a 5-day workshop where
invited speakers who are experts in modeling excited states, TDDFT, and applications will give
talks on their recent research.

Both a fundamental understanding of electronic excitations and charge-transfer processes, as well as efficient and reliable methods for their computational simulation, are essential for the development of next-generation energy-conversion, energy-storage, and catalytic systems. Developing an accurate computational description through time-dependent quantum-mechanical theory is one of the most desirable goals of computational science today. This challenge requires accurate and efficient methods to compute ground and excited states, as well as the ability to explicitly treat real-time dynamics of electrons for systems consisting of hundreds of atoms: TDDFT arguably is the best compromise between accuracy and computational efficiency.

TDDFT is increasingly being used to calculate electronic excitation spectra and dynamics in a wide variety of applications in solid-state physics, quantum chemistry, and materials science and is the computational method of choice in energy applications. While TDDFT is formally exact, in practice approximations are needed for the unknown exchange-correlation functional. Either the linear-response approximation or real-time propagation is used; the former is applied extensively to compute excited-electron spectra while the latter has great potential to develop better understanding of charge-transfer processes. However, these methods are far from black box, especially when performing time-domain simulations. It is essential for a user of TDDFT to have deep understanding of the theory along with hands-on experience in order to reliably model systems of interest.

Theory Instructors:
* Kieron Burke, UC Irvine
* Hardy Gross, Max-Planck Institute, Halle
* Christine Isborn, UC Merced
* Neepa Maitra, Hunter College, CUNY
* Shane Parker, UC Irvine
* Lucia Reining, ETSF Palaiseau
* Andre Schleife, University of Illinois at Urbana-Champaign
* Giovanni Vignale, University of Missouri

Practical Session Instructors:
* Xavier Andrade, Lawrence Livermore National Laboratory
* Alberto Castro, U. Zaragoza
* Niri Govind, EMSL-Pacific Northwest National Laboratory
* Ken Lopata, Louisiana State University


Be aware that the school runs Tuesday through Saturday for this particular week.

We anticipate that the school will have ~20 students (graduate students, postdoctoral fellows, and more senior researchers) who are interested in developing a deep understanding of TDDFT. We also anticipate having ~10 lecturers/facilitators (i.e., the individuals who will present lectures as well as those would assist in the exercises).

APPLYING: Talented graduate students and post-docs interested should apply by March 15th. After filling out this form, no further registration is required until accepted applicants receive registration instructions on April 8th.

We hope that some of the students will stay on an extra week to attend the workshop as well. Most of the lecturers/facilitators would attend both events.

This workshop is sponsored by the Molecular Sciences Software Institute (, a nexus for science, education, and cooperation for the worldwide computational molecular sciences community.

We gratefully acknowledge financial support from the Telluride Science Research Center, the U.S. Department of Energy (grant no. DE-SC0016415), the Research Corporation for Science Advancement, and the Psi-k Network. We also acknowledge resources of the National Energy Research Scientific Computing Center, a DOE Office of Science User Facility supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231.

Meeting Venue:

Telluride Intermediate School
725 West Colorado Ave Telluride, CO 81435

Telluride School on Time-Dependent Density Functional Theory (FACULTY REGISTRATION ONLY) Registered Meeting Participants:
Participant Organization
Andrade-Valencia, Xavier Lawrence Livermore National Laboratory
Casida, Mark E. Université Grenoble Alpes
Castro, Alberto ARAID Foundation
Govind, Niri Pacific Northwest National Laboratory
Isborn, Christine University of California Merced
Lopata, Kenneth Louisiana State University
Maitra, Neepa Hunter College City University of New York
Parker, Shane University of California Irvine
Reining, Lucia Ecole Polytechnique
Schleife, Andre University of Illinois at Urbana-Champaign
Vignale, Giovanni University of Missouri

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