T1: Density Functional Theory - Room TBD
Who Should Attend
Graduate students, post-docs, and other scientists interested in learning about the essential elements of Density Functional Theory, both in its ground-state and time-dependent formulations. The tutorial talks will be very pedagogical, covering the fundamentals of the theory and a few applications, latest developments, and unsolved questions. This tutorial will be a good introduction for those who are planning to attend the symposium “Density Functional Theory and Beyond” or other focused sessions at this APS meeting.
Density Functional Theory (DFT) provides a practical route for calculating the electronic structure of matter at all levels of aggregation. Five decades after its inception, it is now routinely used in many fields of research, from materials engineering to drug design. Time-dependent Density Functional Theory (TDDFT) has extended the success of DFT to time-dependent phenomena and excitations. Most applications are carried out in the linear-response regime to describe excitation and emission spectra, but the theory is applicable to a much broader class of problems, including strong-field phenomena, attosecond control of electron dynamics, nanoscale transport, and non-adiabatic dynamics of coupled electron-nuclear systems. The tutorial will provide an introduction to the basic formalism of DFT and TDDFT, an overview of state-of-the-art functionals and applications, and a discussion of the most pressing and challenging open questions.
DFT: Basic theorems of ground-state DFT, with simple examples; exchange-correlation functionals and exact conditions such as scaling, self-interaction, and derivative discontinuities; exact exchange and beyond; the Jacob’s ladder of Density Functional approximations.
TDDFT: Basic theorems of TDDFT, with simple examples; survey of time-dependent phenomena; memory dependence; linear response and excitation energies; optical processes in materials; multiple and charge-transfer excitations; strong-field processes; non-adiabatic electron-nuclear dynamics.
Neepa Maitra, Rutgers University at Newark
John Perdew, Temple University
Lucia Reining, Ecole Polytechnique, France
Carsten Ullrich, University of Missouri-Columbia
Adam Wasserman, Purdue University