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.
* 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