Vuckovic Group

Born in Serbia in 1990, Theoretical Chemistry Prof. Stefan Vučković completed his BS Degree in Chemistry at the University of Belgrade as the top student of his generation. After his BS studies, he was fast-tracked directly into a PhD program at the Vrije Universiteit in Amsterdam in the group of Prof. Paola Gori-Giorgi. He received his PhD in 2017 with cum laude, the highest distinction in the Netherlands, as well as the prestigious Dick Stufkens Prize for the best PhD student of ‘HRSMC’, a school which unites top chemical research groups in the country. In 2018, Vučković received the NWO Rubicon fellowship for a postdoc at the University of California, Irvine, in the group of Prof. Kieron Burke. He stayed there until 2021, and then secured Humboldt and Marie Curie grants for stays in the groups of Dr. Hilke Bahmann (University of Saarland, Germany) and Fabio Della Sala (CNR, Italy).

Throughout his postdocs, Vučković demonstrated early scientific independence by securing his own funding for all his projects, leading to the publication of several articles as a single author. In 2021, Vučković was awarded the SNSF Starting Grant, which allowed him to establish his chemical theory group within our department. Vučković's research focuses on developing rigorous (quantum) chemical theories and transforming them into practical and robust approximations, with the aim of addressing fundamental issues in current quantum-chemical simulations. Furthermore, Vučković's research efforts are intertwined with his community efforts aiming at strengthening under-represented groups in academia, with a focus on promoting the visibility and authenticity of LGBTQ+ individuals within research communities.

  • Research Interest

    Vučković group develops rigorous quantum-chemical (QC) theories and transforms them into practical and robust approximations, with the aim of addressing fundamental issues in current QC simulations. The three major research areas are:

    (1) Strong features for strong correlation: "[in] 85 years… we solved half of the problems. Strong correlation cases make up the unsolved half" [Nature Chemistry 2015, 7(5), 361–363]. Work in this area focuses on developing fundamentally novel features and models for strong correlation within density functional theory (DFT). The goal is to solve long-standing problems related to simulating stretched chemical bonds, transition metal catalysis, and functional materials. The group expands the mathematical space for building DFT approximations by extracting key motifs from the exact mathematics of strong electronic correlations in DFT and then incorporates them into practical approximations for handling systems inaccessible to state-of-the-art DFT.

    (2) Accurate simulation of weak interactions from a pure electronic structure framework: The group seeks to replace heuristic correction methods in DFT for weak interactions with pure electronic structure models, aiming at transforming QC simulations of large systems, charge-transfer and unseen complexes. By developing a unified and rigorous framework that addresses both strong correlations and weak interactions, the group aims to push the boundaries of QC for challenging systems where there is a delicate interplay between these two effects.

    (3) Divide and conquer: Disentangling and reducing various sources of errors in QC simulations: QC simulations contain multiple sources of errors due to the sets of approximations involved. The group develops tools, indicators, and accuracy predictors to identify and analyze these error sources independently, leading to a better understanding and reduction of errors and greater accuracy of simulations in chemistry and surface science.

  • Selected Publications
    1. S. Vuckovic, T. J. P. Irons, A. Savin, A. M. Teale, and P. Gori-Giorgi, Exchange-correlation functionals via local interpolation along the adiabatic connection,  J. Chem. Theory Comput. 12 (6), 2598-2610 (2016).

    2. S. Vuckovic and P. Gori-Giorgi, Simple fully nonlocal density functionals for electronic repulsion energy, J. Phys. Chem. Lett. 8 (13), 2799-2805 (2017).

    3. S. Vuckovic, S. Song, J. Kozlowski, E. Sim, and K. Burke, Density functional analysis: the theory of density-corrected DFT, J. Chem. Theory Comput. 15 (12), 6636-6646 (2019).

    4. S. Vuckovic, Quantification of geometric errors made simple: application to main-group molecular structures, J. Phys. Chem. A 126 (7), 1300-1311 (2022).

    5. S. Song, S. Vuckovic, Y. Kim, H. Yu, E. Sim, and K. Burke, Extending density functional theory with near chemical accuracy beyond pure water, Nat. Commun. 14 (1), 799 (2023).