Interactions, spectroscopy and dynamics of trapped atoms and ions Laboratory (PI: Professor Alexei Buchachenko https://faculty.skoltech.ru/people/alexeibuchachenko )
The group focuses on the accurate ab initio calculations of interatomic interactions that determine spectral and collisions-induced properties of the ultracold atomic ensembles, ions in the traps, systems isolated in inert matrices, steady-state ion transport in the media, etc. Precision matters.
[PRA2017a] M. Morita, J. Klos, A. A. Buchachenko, and T. V. Tscherbul, Cold collisions of heavy 2Σ molecules with alkali-metal atoms in a magnetic field: Ab initio analysis and prospects for sympathetic cooling of SrOH(2Σ) by Li(2S), Phys. Rev. A, 2017, 95, 063421. [PRA2017b] M. Borkowski, A. A. Buchachenko, R. Ciurylo, P. S. Julienne, H. Yamada, Y. Kikuchi, K. Takahashi, Y. Takasu, and Y. Takahashi, Beyond-Born-Oppenheimer effects in sub-kHz precision photoassociation spectroscopy of ytterbium atoms, Phys. Rev. A, 2017, 96, 063405. [PRL2018] T. Sikorsky, M. Morita, Z. Meir, A. A. Buchachenko, R. Ben-shlomi, N. Akerman, E. Narevicius, T. V. Tscherbul, and R. Ozeri, Phase locking between different partial waves in atom-ion spin-exchange collisions, Phys. Rev. Lett., 2018, 121, 173402. [JPCA2017] N. N. Kleshchina, K. A. Korchagina, D. S. Bezrukov, and A. A. Buchachenko, Modeling of manganese atom and dimer isolated in solid rare gases: Structure, stability, and effect on spin coupling, J. Phys. Chem. A, 2017, 121, No.12, pp.2429-2441. [LTP2018] G. K. Ozerov, D. S. Bezrukov, and A. A. Buchachenko, Computational study of the stable atomic trapping sites in Ar lattice, Low Temp. Phys., 2019, 45, No.3, pp.301-310). [JCP2018] A. A. Buchachenko and L. A. Viehland, Interaction potentials and transport properties of Ba, Ba+, and Ba2+ in rare gases from He to Xe, J. Chem. Phys., 2018, 148, 154304. [JCP2019] D. S. Bezrukov, N. N. Kleshchina, I. S. Kalinina, and A. A. Buchachenko, Ab initio interaction potentials of the Ba, Ba+ complexes with Ar, Kr and Xe in the lowest excited states, J. Chem. Phys., 2019, 150, 064314.
Computational Materials Discovery Lab (PI: Professor Artem R. Oganov)
Our laboratory develops global optimization methods for the prediction of atomic structure of crystals and low-dimensional materials (surfaces, polymers, nanoclusters, etc.) and for predicting materials with desired properties. We also develop techniques for predicting mechanisms of phase transitions. Our methods are implemented in our code USPEX (http://uspex-team.org), used by numerous researchers and companies around the world. Some highlights include:
Multiscale Modeling Group (PI: Assistant Professor Alexander Shapeev)
The main research theme of the Multiscale Modeling Group is an application of machine learning to molecular modeling. The projects that we currently work on are:
We perform multiscale modeling of organic semiconductors for applications in optoelectronics, sensing, energy conversion and storage. Experiment is conducted in the group of Prof. Pavel Troshin. Highlights include:
Theoretical chemistry and spectroscopy lab (PI: Adj. Prof. Sergei Tretiak)
We are developing modern computational methods to model optical and electronic properties, and dynamics of electronically excited states in molecular, nanoscale and semiconducting materials. Some highlights include:
Unifying Concepts in Catalysis Lab (PI: Assistant Professor Sergey V. Levchenko)
Our research focuses on first-principles modeling of complex materials (surfaces, interfaces, nano-structured systems) and phenomena (defect formation and interaction, statistical effects, dynamics, kinetics) at realistic temperature, pressure, and doping conditions in general, and heterogeneous catalysts and catalytic processes in particular. Here are some highlights:
More highlights to be added…