Welcome to my page!
My name is Egor Trushin. I am a researcher with over 10 years of professional experience in computational physics and chemistry, where I have acquired skills in programming, high-performance computing, data analysis, algorithms, etc. I have published in top-tier peer-reviewed journals such as Physical Review Letters and Proceedings of the National Academy of Sciences, and have contributed to major quantum chemistry software packages such as Molpro and PySCF.
I also have extensive experience in competitive data science and machine learning, having achieved the Kaggle Competitions Master title. I was in the top 1–5% of participants (winning 3 gold and 7 silver medals) in competitions related to heuristic optimization, computer vision, natural language processing, time-series prediction, classical machine learning, and generative and agentic AI.
Education
- 2012-2018: PhD in Theoretical Chemistry, Friedrich-Alexander University Erlangen-Nürnberg, Erlangen, Germany
- 2010-2012: MSc in Physics, Novosibirsk State University, Novosibirsk, Russia
- 2006-2010: BSc in Physics, Novosibirsk State University, Novosibirsk, Russia
Professional experience
- 2022-Present: Liaison scientist, Erlangen National High Performance Computing Center (NHR@FAU), University of Erlangen–Nuremberg, Erlangen, Germany
- 2022-Present: Research assistant, Chair of Theoretical Chemistry, University of Erlangen–Nuremberg, Erlangen, Germany
- 2022/02-2022/10: Research assistant, Machine Learning Group and Berlin Institute for the Foundations of Learning and Data (BIFOLD), Technical University of Berlin, Berlin, Germany
- 2022/02-2022/10: Research assistant, Artificial Intelligence for the Sciences (AI4Science) Group, Free University of Berlin, Berlin, Germany
- 2021-2022: Liaison scientist, Erlangen National High Performance Computing Center (NHR@FAU), University of Erlangen–Nuremberg, Erlangen, Germany
- 2012-2022: Research assistant, Chair of Theoretical Chemistry, University of Erlangen–Nuremberg, Erlangen, Germany
- 2009-2012: Research assistant, Quantum Chemistry Laboratory, Boreskov Institute of Catalysis, Novosibirsk, Russia
Publications
Check my Google Scholar profile or click below to see the list of publications.
Publication list
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E. Trushin, O. Bertleff, A. Görling. Potential-Averaged ΔSCF Methods: Underlying Formalism and Evaluation of Accuracy of Excitation Energies - J. Chem. Theory Comput. (2026) 22 (16): 8324–8349. https://doi.org/10.1021/acs.jctc.6c00983
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E. Trushin, R. Mandalia, A. Görling. Analyzing the response of exchange–correlation potentials of chain-like molecules to electric fields by Kohn–Sham inversion and evaluation of the response within the random phase approximation - J. Chem. Phys. 163, 244115 (2025). https://doi.org/10.1063/5.0294687
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R. Mandalia, E. Trushin, F. Stein, T.D. Kühne, A. Görling. Mixed Gaussian and plane wave basis set implementation of the random phase approximation and of σ-functionals within the program package CP2K - J. Chem. Phys. 163, 224115 (2025). https://doi.org/10.1063/5.0304890
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E. Trushin, S. Fauser, A. Mölkner, J. Erhard, A. Görling. Reply to the Comment on "Accurate Correlation Potentials from the Self-Consistent Random Phase Approximation" by C. Shahi and J. P. Perdew - Phys. Rev. Lett. 135, 019602 (2025). https://doi.org/10.1103/qhr1-788v
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R. Mandalia, S. Fauser, E. Trushin, A. Görling. Assessment of RPA and σ-functional methods for the calculation of dipole moments and static polarizabilities and hyperpolarizabilities - J. Chem. Phys. 162, 184106 (2025). https://doi.org/10.1063/5.0267912
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S. Fauser, E. Trushin, A. Görling. Highly precise values for the energy ratios underlying the Lieb–Oxford bound and the convexity conjecture for the adiabatic connection - J. Chem. Phys. 162, 164108 (2025). https://doi.org/10.1063/5.0263582
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E. Trushin, A. Görling. Improving Exchange-Correlation Potentials of Standard Density Functionals with the Optimized-Effective-Potential Method for Higher Accuracy of Excitation Energies - J. Chem. Theory Comput. 2025, 21, 4, 1667–1683. https://doi.org/10.1021/acs.jctc.4c01477
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J. Erhard, E. Trushin, A. Görling. Kohn–Sham inversion for open-shell systems - J. Chem. Phys. 162, 034116 (2025). https://doi.org/10.1063/5.0239422
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E. Trushin, S. Fauser, A. Mölkner, J. Erhard, A. Görling. Accurate Correlation Potentials from the Self-Consistent Random Phase Approximation - Phys. Rev. Lett. 134, 016402 (2025). https://doi.org/10.1103/PhysRevLett.134.016402
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E. Trushin, J. Erhard and A. Görling. Violations of the v-representability condition underlying Kohn-Sham density-functional theory - Phys. Rev. A 110 L020802 (2024) https://doi.org/10.1103/PhysRevA.110.L020802
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S. Fauser, A. Förster, L. Redeker, C. Neiss, J. Erhard, E. Trushin, A. Görling. Basis Set Requirements of σ-Functionals for Gaussian- and Slater-Type Basis Functions and Comparison with Range-Separated Hybrid and Double Hybrid Functionals - J. Chem. Theory Comput. 2024, 20, 6, 2404–2422. https://doi.org/10.1021/acs.jctc.3c01132
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E. Trushin, A. Görling. Avoiding spin contamination and spatial symmetry breaking by exact-exchange-only optimized-effective-potential methods within the symmetrized Kohn-Sham framework - J. Chem. Phys. 159 (2023) 244109 (Festschrift for John Perdew). https://doi.org/10.1063/5.0171546
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J. Erhard, S. Fauser, E. Trushin, A. Görling. Scaled σ-functionals for the Kohn-Sham correlation energy with scaling functions from the homogeneous electron gas - J. Chem. Phys. 157 (2022) 114105. https://doi.org/10.1063/5.0101641
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J. Erhard, E. Trushin, A. Görling. Numerically stable inversion approach to construct Kohn-Sham potentials for given electron densities within a Gaussian basis set framework - J. Chem. Phys. 156 (2022) 204124. https://doi.org/10.1063/5.0087356
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S. Fauser, E. Trushin, C. Neiss, A. Görling. Chemical accuracy with
$\sigma$ -functionals for the Kohn-Sham correlation energy optimized for different input orbitals and eigenvalues - J. Chem. Phys. 155 (2021) 134111. https://doi.org/10.1063/5.0059641 -
E. Trushin, A. Görling. Numerically stable optimized effective potential method with standard Gaussian basis sets - J. Chem. Phys. 155 (2021) 054109. https://doi.org/10.1063/5.0056431
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E. Trushin, A. Thierbach, A. Görling. Towards chemical accuracy at low computational cost: Density-functional theory with σ-functionals for the correlation energy - J. Chem. Phys. 154 (2021) 014104. https://doi.org/10.1063/5.0026849
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J. Erhard, S. Fauser, S. Kalaß, E. Moerman, E. Trushin, A. Görling. Lieb-Oxford bound and pair correlation functions for density-functional methods based on the adiabatic-connection fluctuation-dissipation theorem - Faraday Discuss. 224 (2020) 79-97. https://doi.org/10.1039/D0FD00047G
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I. Lyskov, E. Trushin, B.Q. Baragiola, T.W. Schmidt, J.H. Cole, S.P. Russo. First-Principles Calculation of Triplet Exciton Diffusion in Crystalline Poly(p-phenylene vinylene) - J. Phys. Chem. C 123 (2019) 26831-26841. https://doi.org/10.1021/acs.jpcc.9b08203
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E. Trushin, L. Fromm, A. Görling. Assessment of exact-exchange-only Kohn-Sham method for the calculation of band structures for transition metal oxide and metal halide perovskites - Phys. Rev. B 100 (2019) 075205. https://doi.org/10.1103/PhysRevB.100.075205
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E. Trushin, A. Görling. Spin-current density-functional theory for a correct treatment of spin-orbit interactions and its application to topological phase transitions - Phys. Rev. B 98 (2018) 205137. https://doi.org/10.1103/PhysRevB.98.205137
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E. Trushin, A. Görling. Assessment of quality and reliability of band structures from exact-exchange-only Kohn-Sham, hybrid, and GW methods - Eur. Phys. J. B 91 7 (2018) 149 (Special issue in honor of Hardy Gross). https://doi.org/10.1140/epjb/e2018-90256-8
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E. Trushin, A. Görling. Topological Phase Transitions in Zinc-Blende Semimetals Driven Exclusively by Electronic Temperature - Phys. Rev. Lett. 120 (2018) 146401. https://doi.org/10.1103/PhysRevLett.120.146401
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J.P. Perdew, W. Yang, K. Burke, Z. Yang, E.K.U. Gross, M. Scheffler, G.E. Scuseria, T.M. Henderson, I.Y. Zhang, A. Ruzsinszky, H. Peng, J. Sun, E. Trushin, A. Görling. Understanding band gaps of solids in generalized Kohn-Sham theory - Proc. Natl. Acad. Sci. U.S.A. 114 (2017) 2801-2806. https://doi.org/10.1073/pnas.1621352114
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E. Trushin, M. Betzinger, S. Blügel, A. Görling. Band gaps, ionization potentials, and electron affinities of periodic electron systems via the adiabatic-connection fluctuation-dissipation theorem - Phys. Rev. B 94 (2016) 075123. https://doi.org/10.1103/PhysRevB.94.075123
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C. Neiss, E. Trushin, A. Görling. The Nature of One-Dimensional Carbon: Polyynic versus Cumulenic - ChemPhysChem 15 (2014) 2497-2502. https://doi.org/10.1002/cphc.201402266
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L.N. Mazalov, A.D. Fedorenko, V.I. Ovcharenko, E.V. Tret'yakov, E.Yu. Fursova, N.A. Kryuchkova, A.V. Kalinkin, E. Trushin. Interpretation of X-ray photoelectron spectra of free nitroxyl radicals - J. Struct. Chem. 54 (2013) 898-906. https://doi.org/10.1134/S0022476613050090
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E. Trushin, I.L. Zilberberg. Anion-radical oxygen centers in small (AgO)n clusters: Density functional theory predictions - Chem. Phys. Lett. 560 (2013) 37-41. https://doi.org/10.1016/j.cplett.2012.12.059
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E. Trushin, I.L. Zilberberg, A.V. Bulgakov. Structure and stability of small zinc oxide clusters - Phys. Solid State 54 (2012) 859-865. https://doi.org/10.1134/S1063783412040294
Kaggle statistics
Check my Kaggle profile.
Medals in Kaggle competitions
Kaggle notebooks awarded medals