Dr. Martin Mosquera

MoSE 3201A
Tuesday, January 29, 2019 - 4:00pm to 5:00pm

Quantum Interference, Fragment-Based Density Functional Theory, and Properties of Electronic Excited-States

This presentation is divided into three parts: i), Our recent work on expanding quantum interference effects in conjugated molecular junctions (bridging gold electrodes in this case), and on modeling (in the weak coupling limit) the interaction of molecular bridges with laser fields.  ii), I introduce a family of formalisms, including time-dependent ones, to perform fragment-based density functional theory (DFT) calculations that feature size-consistency, control of computational scalability, feasible implementation, and variable occupation numbers that are obtained in a quantum mechanical fashion. Finally, iii), from a linear-response theory perspective, we present a contribution to the field of excited-state spectroscopy: a method to calculate excited-state photo-absorption/emission, and some applications to organic semiconductors, performed within time-dependent DFT.

Contact Information: 
Host: Prof. Jesse McDaniel (
Map of Georgia Tech

School of Chemistry & Biochemistry

901 Atlantic Drive Atlanta, GA 30332-0400

(404) 894-4002 (phone) | (404) 894-7452 (fax)