Theoretical Methods for the Dynamics of Correlated Electrons, Ions, and Photons
We work on fundamental development in time-dependent density functional theory, coupled electron-ion motion, and methods to include photons.
- Focusing purely on the electronic problem, with time-dependent density functional theory (TDDFT), we investigate properties of the exact functionals in order to guide the development of accurate approximations e.g. including memory-dependence, from non-adiabatic effects in the linear response regime, to how memory affects species in intense fields. This has a wide range of implications and applications: electronic excitation energies and spectra, double excitations, highly excited Rydberg states, quantum control in intense fields.
- With coupled electron-ion motion, we have been developing the exact factorization approach in several directions, including exploring numerical stability of the exact equations, and understanding what features of the exact potentials and equations need to be captured by approximations in order to describe wavepacket branching and decoherence, in the presence or absence of external fields.
- Manipulating molecules by taking advantage of the strong light-matter coupling induced from confinement has given rise to the field of polaritonic chemistry, and we have been investigating these phenomena through an extension of the exact factorization approach to include photons, and through applying Ehrenfest methods for multi-mode situations.
- We are also looking at electronic embedding methods developed from the exact factorization.
A summary of what we work on can be found here:
Our Current Group Members are:
- Neepa Maitra (PI)
- Dr. Lionel Lacombe (Postdoc)
- Dr. Patricia Vindel Zandbergen (Postdoc)
- Norah Hoffmann (PhD student, MPI Hamburg)
- Davood Dar (PhD student)
- Phillip Martinez (Undergraduate at Hunter College CUNY)
- Bart Rosenzweig (Undergraduate at Hunter College CUNY)
- Dr. Ali Abedi (Visiting Research Scholar)
Group Alumni (from Hunter College CUNY):
- David Tempel (undergraduate 05-07 –> PhD student at Harvard 07-12)
- August Krueger (undergraduate 07-08 –> PhD student at Rutgers 08–13)
- Christian Gaun (MA student 08-09 –> Financial Math at NYU)
- Dr. Harshani Wijewardane (postdoctoral fellow 07-09 –> professor Rajarata University, Sri Lanka)
- Allen Kamal (undergraduate 07-08)
- Gabriella Mullady (undergraduate 07-08)
- Matt Olim (postbac summer research student 08)
- Dr. Zenaida Shields (postdoc 09 –> computational chemist/data scientist at CleveTheoComp)
- Dr. Arun Rajam (PhD student 07-10 –> assistant professor at St Johns University)
- Izabela Raczkowska (undergraduate 09-10 –> PhD program at NYU)
- Sharma Goldson (undergraduate 08-09 –> MA program in math at Hunter)
- Chris Canahui (undergraduate 09)
- Dr. Peter Elliott (postdoctoral fellow 10–12 –> postdoc at MPI-Halle)
- Dr. Ali Abedi (postdoctoral fellow Fall 14 –> Marie-Curie Fellow San Sebastian Spain)
- Dr. Elham Khosravi (postdoctoral fellow Fall 14 –> Marie-Curie Fellow San Sebastian Spain)
- Dr. Kai Luo (PhD student 12-15 –> postdoc at U. Florida)
- Ernesto Sandoval (MA student 13 – 15 –> PhD program SUNY Binghamton)
- Dr. Johanna Fuks (postdoctoral fellow 13 -17 –> Researcher for Conicet U. Buenos Aires)
- Dr. Graeme Gossel (postdoctoral fellow 16-18 –> Data Scientist at FreightExchange, Australia)
- Steven Crisostomo (undergraduate 16-18 –> PhD program at U.C. Irvine)