2022-2023
11/2/22 Feliciano Giustino
Making Sense Of Polarons And Electron Localization In Solids
[1] F. Giustino, Rev. Mod. Phys. 89, 015003 (2017).
[2] W. H. Sio, C. Verdi, S. Poncé, and F. Giustino, Phys. Rev. Lett. 122, 246403 (2019).
[3] J. Lafuente-Bartolome, C. Lian, W. H. Sio, I. G. Gurtubay, A. Eiguren, and F. Giustino, Phys. Rev. Lett. 129, 076402 (2022).
[4] S. Poncé, W. Li, S. Reichardt, and F. Giustino, Rep. Prog. Phys. 83, 036501 (2020).
[5] M. Zacharias and F. Giustino, Phys. Rev. Res. 2, 013357 (2020).
12/7/22 Benoît Roux
Rare Conformational Transitions In Biomolecular Systems
[1] Pan, A. C., Sezer, D. & Roux, B. Finding transition pathways using the string method with swarms of trajectories. J. Phys. Chem. B 112, 3432-3440, (2008).
[2] Pan, A. C. & Roux, B. Building Markov state models along pathways to determine free energies and rates of transitions. J. Chem. Phys. 129, 064107, (2008).
[3] Roux, B. String Method with Swarms-of-Trajectories, Mean Drifts, Lag Time, and Committor. J. Phys. Chem. A 125, 7558-7571, (2021).
[4] Roux, B. Transition rate theory, spectral analysis, and reactive paths. J. Chem. Phys. 156, 134111, (2022).
[5] He, Z., Chipot, C. & Roux, B. Committor-Consistent Variational String Method. J. Phys. Chem. Lett. 13, 9263−9271, (2022).
1/25/23 Hue Sun Chan
Physical Principles Of Protein Phase Separation In Biomolecular Condensates Explored By Theory And Computation
References
[1] Lyson, Peeple, Rosen (2021) Nat Rev Mol Cell Biol 22:215-235.
[2] Lin, Forman-Kay, Chan (2018) Biochemistry 57:2499-2508.
[3] Lin, Forman-Kay, Chan (2016) Phys Rev Lett 117: 178101.
[4] Lin et al. (2020) J Chem Phys 152:045102.
[5] Lin et al. (2023) In: Methods in Molecular Biology (Springer-Nature), Vol. 2563, Ch. 3, pp.51-94.
[6] Wessén et al. (2022) J Phys Chem B 126:9222-9245.
[7] Das et al. (2020) Proc Natl Acad Sci USA 117:28795-28805.
[8] Cinar et al. (2019) J Am Chem Soc 141:7347-7354.
[9] Lin et al. (2017) New J Phys 19:115003.
[10] Pal et al. (2021) Phys Rev E 103:042406.
[11] Cinar et al. (2019) Chem Eur J 25:13049-13069.
[12] Lin et al. (2022) Biophys J 121:157-171.
[13] Cinar et al. (2020) Chem Eur J 26:11024-11031.
3/1/23 Tim Berkelbach
What Can Vibrational Structure Theory Learn (Or Steal) From Electronic Structure Theory?
3/15/23 Eran Rabani
Simulating Excitons And Multiexcitons Under Confinement
The description of carrier dynamics in spatially confined semiconductor nanocrystals (NCs), which have enhanced electron-hole and exciton-phonon interactions, is a great challenge for modern computational science. These NCs typically contain thousands of atoms and tens of thousands of valence electrons with discrete spectra at low excitation energies, similar to atoms and molecules, that converge to the continuum bulk limit at higher energies. Computational methods developed for molecules are limited to very small nanoclusters, and methods for bulk systems with periodic boundary conditions are not suitable due to the lack of translational symmetry in NCs.
In this talk I will review on our recent efforts in developing a unified atomistic model based on the semiempirical pseudopotential approach, parametrized by first-principle calculations and validated against experimental measurements, to describe two of the main nonradiative relaxation processes of quantum confined excitons: exciton cooling and Auger recombination. I will focus on the description of both electron-hole and exciton-phonon interactions and discuss the role of size, shape, and interfacing on the electronic properties and dynamics for II-VI and III-V semiconductor NCs.
3/22/23 Dominika Zgid
Ab-Initio Solid State Chemistry As A New Frontier Of Theory
The search for new materials is at the core of the technological advancement of our society. While many newly synthesized materials can be analyzed by current quantum chemical techniques, mostly based on the density functional theory (DFT), there is a large number of materials that cannot be treated successfully by existing methodologies. This is mostly due to the presence of strong electron correlation, relativistic effects, and disorder. These materials require a post-DFT description that explicitly includes electron-electron interactions.
In my talk, I will discuss current theoretical challenges in the study of solid state materials and I will describe my group’s contributions to the development of post-DFT methods. In the first part, I will present the newest relativistic methodologies for solids. In the second part, I will talk about the treatment of strongly correlated electrons residing in d- and f-orbitals of crystals with transition metals. Finally, I will sketch future directions for computational ab-initio solid state chemistry.
