[Aspuru-Guzik Group List] Prof Leeor Kronik Visit Next Week
by Romero Fontalvo, Jhonathan
Hi Friends,
Professor Leeor Kronik from the Weizmann Institute of Science in Israel
will be visiting our group next week as part of the Theochem lecture
series. We have many open slots for both students and postdocs to meet with
him on Monday, November 16th, 2015 as well as spots for both lunch and
dinner. Let me know if you want a chance to meet with him.
Professor Kronik specializes on studying material properties using density
functional theory. His research focuses on organic electronic materials
(with an emphasis on organic/inorganic interfaces) as well as
supra-molecular materials. Check the abstract of his talk below, that will
take place on Wednesday, November 18th at MIT in room 4-163 at 4pm (Time
will be confirmed later).
Best,
Jhonathan
*Theoretical spectroscopy using density functional theory: new ideas for
long-standing problems *
Leeor Kronik
Weizmann Institute of Science, Rehovoth 76100, Israel
Department of Materials and Interfaces,
E-mail: leeor.kronik(a)weizmann.ac.il
*Abstract*
Accurate prediction of the electronic structure and optical properties is
essential for rational design of materials for novel (opto)electronic
applications. Quantities of interest include, e.g., the bandgap, band
dispersion and band width, optical absorption, exciton binding energies,
and more. Preferably, we would like to predict such quantities using
density functional theory (DFT), because the relative computational
simplicity afforded by DFT allows us to attack realistic problems.
Unfortunately, despite many other successes, DFT has traditionally
struggled with prediction of the above quantities. Specifically, research
has been fraught with very difficult questions as to the extent to which
spectroscopic conclusions can be drawn from DFT even in principle, followed
by serious concerns as to the reliability of typical DFT approximations in
practice. In this lecture, I will start with a tutorial overview on DFT. I
will then focus on new formal and practical approaches which offer fresh
answers to the above long-standing questions. In particular, I will show
that DFT can, in many cases, mimic successfully the quasi-particle picture
of many-body theory, allowing for quantitative calculations of both single-
and two-particle excitations. I will show how this is achieved for finite
systems, present initial generalizations to solids, and discuss limitations
and remaining challenges.
--
Jonathan Romero Fontalvo
*Ph.D. Student in Chemical Physics*
*Harvard University*
Website: https://sites.google.com/site/jonathanromeroswebsite/