[Aspuru-Guzik Group List] Group Meeting, Mar 31, 2:30 PM, Div Room

Hi all, Sorry for the late reminder - today Thomas will give group meeting. Note that it's for an indepenedent research proposal. See below for the title and abstract. As always, the group calendar and group meeting schedule <https://docs.google.com/spreadsheets/d/1LioqdopHr5ZAmn0GaCQwLUTYoU4ZJuvfrMYE6zCVhqI/edit#gid=0> are kept up to date in case I fall asleep too early without sending an abstract.. If you'd like to give a group meeting to practice a talk etc, let me know. Apart from that, group meetings will be shifting an hour later (to a 3:30 start) beginning in mid-May or early June - more on this later. Best, Ian ------------------------------------- Speaker: Thomas Markovich Title: How I Learned to Stop Worrying and Love TDDFT Abstract: I will present some recent work that I've done with building dispersion corrections into time dependent density functional theory (TDDFT). The talk will start with a motivating example, and then move to a (hopefully) clear exposition of DFT and TDDFT. Building on this, the failures of TDDFT will be explored. In particularly, I will explain physically why TDDFT fails for excitations with significant charge transfer character, and I will provide some theoretical rationale for why dispersion corrections could provide a way forward. I will present a couple provocative, but by no means complete, computational examples where dispersion has an effect. Finally, I will present a multi-step road map for this project. Please note: I will be practicing my independent research proposal, so this will be a speculative group meeting.