Roi Baer's research group website

Roi Baer of the Hebrew University of Jerusalem is a theoretical chemist, a developer of new theories and computational methods for predicting the properties of molecules, nanocrystals and, in general, materials - directly from the basic laws of quantum physics. His research focuses on the search of new ways for producing sustainable energy, including conversion of sunlight to electricity via solar-cells and the production of clean and efficient fuels from natural gas. Baer invented theoretical methods for treating systems considered "too difficult for density functional theory". The most successful is the first-principles optimal-tuning of density functionals, an approach which later he and collaborator Leeor Kronik of the Weizmann Institute of Science further extended in several important directions. To date, first-principles optimal-tuning methods have enabled hundreds of scientific studies of charge carriers and optical excitations in molecules and nanocrystals. More recently, Baer and collaborators Daniel Neuhauser of UCLA and Eran Rabani of UC Berekeley invented superfast memory-compact algorithms, based on statistical polling, for predicting and manipulating the electronic structure of molecular systems of unprecidented size.

Baer has a PhD from the Hebrew University (1996) and was a post doc at the University of California Berkeley (1998). He holds the Ratner Family Chair of Chemistry and is the director of the Fritz Haber Center for Molecular Dynamics at the Hebrew University. He is the recipient of the Klachky Prize for the Advancement of the Frontiers Science of the Hebrew University, the Josepha and Leonid Olschwang Research Prize (Israel Academy of Science) and the HUJI Rector's Prize for Excellence in Research and Teaching. Baer is a past member of the editorial boards of Annual Reviews of Physical Chemistry, The Journal of Physical Chemistry of the American Chemical Society and Physical Chemistry-Chemical Physics of the Royal Society of Chemistry. 

Selected publications:

1. Tuned range-separated hybrids in density functional theory, R Baer, E Livshits, U Salzner, Annual review of physical chemistry 61, 85-109 (2010).
2. Excitation gaps of finite-sized systems from optimally tuned range-separated hybrid functionals, L Kronik, T Stein, S Refaely-Abramson, R Baer, Journal of Chemical Theory and Computation 8 (5), 1515-1531 (2012).
3. Reliable prediction of charge transfer excitations in molecular complexes using time-dependent density functional theory, T Stein, L Kronik, R Baer, Journal of the American Chemical Society 131 (8), 2818-2820 (2010) .
4. Fundamental gaps in finite systems from eigenvalues of a generalized Kohn-Sham method, T Stein, H Eisenberg, L Kronik, R Baer, Physical review letters 105 (26), 266802 (2010)
5. Spontaneous charge carrier localization in extended one-dimensional systems, V Vlček, HR Eisenberg, G Steinle-Neumann, D Neuhauser, E Rabani, and R Baer, Physical review letters 116 (18), 186401 (2016)
6. Self-averaging stochastic kohn-sham density-functional theory, R Baer, D Neuhauser, E Rabani, Physical review letters 111,(10), 106402 (2013).
7. Breaking the Theoretical Scaling Limit for Predicting Quasiparticle Energies: The Stochastic GW Approach, D Neuhauser, Y Gao, C Arntsen, C Karshenas, E Rabani, R Baer, Physical review letters 113 (7), 076402 (2014).