 | Dr. Pavel Pokhilko University of Vienna Institute of Theoretical Chemistry Währinger Str. 17 1090 Vienna Austria pavel.pokhilko@univie.ac.at ORCID: 0000-0001-5754-9836 Google Scholar: 7yROcoIAAAAJ&hl=en&oi=ao |
| Focus Area |
| My work is devoted to the development of novel electronic structure approaches, and their implementation, analysis, and application. My goal is to make electronic structure methods for ground and excited states more robust and more cost-effective, to enable computational studies of strongly correlated open-shell species common in biochemistry, catalysis, molecular magnetic phenomena, and quantum information science. |
| Awards & Prizes |
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| Publications |
Metal-dependent Magnetic Exchange Topology as a Fingerprint of N2 Binding in Isostructural MOF Nodes (submitted), (2026) 30. Q. Sun, M. R. Hermes, X. Wu, H. Zhai, X. Zhang, A. M. Ahmed, J. J. Aucar, O. J. Backhouse, S. Banerjee, P. Bao, N. A. Bogdanov, K. Bystrom, F. Chapoton, N.-Y. Chen, I. Y. Chernyshov, H. S. Clifford, S. Cohen-Janes, Z.-H. Cui, Y. D. Damour, N. Dattani, L. B. Dittmer, S. Ehlert, J. J. Eriksen, F. A. Evangelista, S. A. Ewing, A. Farahvash, K. Focke, Y. Gao, K. E. Gasperich, N. Gillispie, J. Greiner, M. R. Hennefarth, J. Hermann, C. Hillenbrand, J. Huhtasalo, B. Ibrahim, B. Jangid, A. N. Javaremi, A. J. Jenkins, Y. Jin, D. S. King, D. P. Kooi, J. S. Kurian, H. R. Larsson, B. T. G. Lau, S. Lee, S. Lehtola, C. Li, H. Li, J. Li, R. Li, S. Li, A. O. Lykhin, A. Mahajan, N. Mauger, P. del Mazo-Sevillano, J. Moussa, K. Nakano, V. A. Neufeld, L. Peng, H. Q. Pham, P. Pinski, P. Pokhilko, Z. Pu, Y. Qian, S. J. Quiton, W. T. Schulze, T. R. Scott, A. Seal, J. D. Serna, J. E. T. Smith, K. E. Smyser, T. Stahl, C. Sun, K. J. Sung, E. Trushin, S. Upadhyay, E. A. Vo, T. Vogels, S. Wang, T. Wang, X. Wang, X. Wang, Y. Wang, M. Williamson, J. Yang, H.-Z. Ye, C.-N. Yeh, H. Yu, J. Yu, V. W.-z. Yu, C. Zhang, D. Zhang, Y. Zhang, Z. Zhao, Z. Zhou, A. J. Zhu, T. Zhu, T. C. Berkelbach, L. Gagliardi, S. Sharma, A. Sokolov, G. K.-L. Chan The Python Simulations of Chemistry Framework: 10 Years of an Open-Source Quantum Chemistry Project J. Chem. Phys., (accepted), (2026) Q. Sun, M. R. Hermes, X. Wu, H. Zhai, X. Zhang, A. M. Ahmed, J. J. Aucar, O. J. Backhouse, S. Banerjee, P. Bao, N. A. Bogdanov, K. Bystrom, F. Chapoton, N.-Y. Chen, I. Y. Chernyshov, H. S. Clifford, S. Cohen-Janes, Z.-H. Cui, Y. D. Damour, N. Dattani, L. B. Dittmer, S. Ehlert, J. J. Eriksen, F. A. Evangelista, S. A. Ewing, A. Farahvash, K. Focke, Y. Gao, K. E. Gasperich, N. Gillispie, J. Greiner, M. R. Hennefarth, J. Hermann, C. Hillenbrand, J. Huhtasalo, B. Ibrahim, B. Jangid, A. N. Javaremi, A. J. Jenkins, Y. Jin, D. S. King, D. P. Kooi, J. S. Kurian, H. R. Larsson, B. T. G. Lau, S. Lee, S. Lehtola, C. Li, H. Li, J. Li, R. Li, S. Li, A. O. Lykhin, A. Mahajan, N. Mauger, P. del Mazo-Sevillano, J. Moussa, K. Nakano, V. A. Neufeld, L. Peng, H. Q. Pham, P. Pinski, P. Pokhilko~, Z. Pu, Y. Qian, S. J. Quiton, W. T. Schulze, T. R. Scott, A. Seal, J. D. Serna, J. E. T. Smith, K. E. Smyser, T. Stahl, C. Sun, K. J. Sung, E. Trushin, S. Upadhyay, E. A. Vo, T. Vogels, S. Wang, T. Wang, X. Wang, X. Wang, Y. Wang, M. Williamson, J. Yang, H.-Z. Ye, C.-N. Yeh, H. Yu, J. Yu, V. W.-z. Yu, C. Zhang, D. Zhang, Y. Zhang, Z. Zhao, Z. Zhou, A. J. Zhu, T. Zhu, T. C. Berkelbach, L. Gagliardi, S. Sharma, A. Sokolov, G. K.-L. Chan Self-consistent Vertex Corrected GW with Static and Dynamic Screening using Tensor Hypercontraction: Assessment of Molecular Charged Excitations J. Chem. Phys., (accepted), (2026) M. Wang, M. Wen, P. Pokhilko~, C.-N. Yeh, M. A. Morales, D. Zgid Algorithm for Locating SCF Solutions Reveals Conceptual Limitations of the Broken-symmetry Approach Applied to the Oxygen-evolving Complex ChemRxiv, (2026), DOI: 10.26434/chemrxiv.15006047/v1 27. H. Tuncer, Y. Pushkar, P. Pokhilko Ligand Field Determines g-Tensor Anisotropy and Biradical Character of (L)RuV=O and (L)RuV=N Catalytic Intermediates ChemRxiv, (2026), DOI: 10.26434/chemrxiv.15002064/v1 26. P. Pokhilko, Y. Pushkar Multiconfigurational Electronic Structure Calculations Explain the Role of Ligands in g-Tensor Anisotropy for RuIII Complexes Phys. Chem. Chem. Phys. 27, 22937-22953, (2025), DOI: 10.1039/d5cp03298a Cover Image: Homotopy Continuation Method for Solving Dyson Equation Fully Self-Consistently: Theory and Application to NdNiO2 J. Chem. Phys. 163, 164124, (2025), DOI: 10.1063/5.0288359 24. P. Pokhilko, C.-N. Yeh, M. Morales, D. Zgid Tensor Hypercontraction for Self-Consistent Vertex Corrected GW with Static and Dynamic Screening: Applications to Molecules and Solids with Superexchange J. Chem. Phys. 162, 244110, (2025), DOI: 10.1063/5.0269572 23. S. Iskakov, C.-N. Yeh, P. Pokhilko, Y. Yu, L. Zhang, G. Harsha, V. Abraham, M. Wen, M. Wang, J. A. Adamski, T. Chen, E. Gull, D. Zgid Green/WeakCoupling: Implementation of Fully Self-Consistent Finite-Temperature Many-Body Perturbation Theory for Molecules and Solids Comp. Phys. Comm. 306, 109380, (2025), DOI: 10.1016/j.cpc.2024.109380 22. P. Pokhilko, C.-N. Yeh, M. Morales, D. Zgid Tensor Hypercontraction for Fully Self-Consistent Imaginary-Time GF2 and GWSOX Methods: Theory, Implementation, and Role of the Green's Function Second-Order Exchange for Intermolecular Interactions J. Chem. Phys. 161, 084108, (2024), DOI: 10.1063/5.0215954 21. S. Kaehler, A. Cebreiro, P. Pokhilko, D. Casanova, A. I. Krylov State-Interaction Approach for Evaluating g-Tensors Within EOM-CC and RAS-CI Frameworks: Theory and Benchmarks J. Phys. Chem. A 127, 8459-8472, (2023), DOI: 10.1021/acs.jpca.3c04134 20. P. Pokhilko, D. Zgid Natural Orbitals and Two-Particle Correlators as Tools for Analysis of Effective Exchange Couplings in Solids Phys. Chem. Chem. Phys. 25, 21267-21279, (2023), DOI: 10.1039/d3cp01975f This article is part of the themed collection: Evaluation of Neel Temperatures from Fully Self-Consistent Broken-Symmetry GW and High-Temperature Expansion: Application to Cubic Transition-Metal Oxides J. Phys. Chem. Lett. 14, 5777-5783, (2023), DOI: 10.1021/acs.jpclett.3c00760 18. S. Kotaru, P. Pokhilko, A. I. Krylov Spin-orbit Couplings within Spin-conserving and Spin-flipping Time-dependent Density Functional Theory: Implementation and Benchmark Calculations J. Chem. Phys. 157, 224110, (2022), DOI: 10.1063/5.0130868 17. P. Pokhilko, D. Zgid Broken-Symmetry Self-Consistent GW Approach: Degree of Spin Contamination and Evaluation of Effective Exchange Couplings in Solid Antiferromagnets J. Chem. Phys. (AIP Editor's Choice) 157, 144101, (2022), DOI: 10.1063/5.0114080 16. P. Pokhilko, C.-N. Yeh, D. Zgid Iterative Subspace Algorithms for Finite-Temperature Solution of Dyson Equation J. Chem. Phys. 156, 094101, (2022), DOI: 10.1063/5.0082586 15. E. Epifanovsky, A. T. B. Gilbert, X. Feng, J. Lee, Y. Mao, N. Mardirossian, P. Pokhilko, A. F. White, M. P. Coons, A. L. Dempwolff, Z. Gan, D. Hait, P. R. Horn, L. D. Jacobson, I. Kaliman, J. Kussmann, A. W. Lange, K. U. Lao, D. S. Levine, J. Liu, S. C. McKenzie, A. F. Morrison, K. D. Nanda, F. Plasser, D. R. Rehn, M. L. Vidal, Z.-Q. You, Y. Zhu, B. Alam, B. J. Albrecht, A. Aldossary, E. Alguire, J. H. Andersen, V. Athavale, D. Barton, K. Begam, A. Behn, N. Bellonzi, Y. A. Bernard, E. J. Berquist, H. G. A. Burton, A. Carreras, K. Carter-Fenk, R. Chakraborty, A. D. Chien, K. D. Closser, V. Cofer-Shabica, S. Dasgupta, M. de Wergifosse, J. Deng, M. Diedenhofen, H. Do, S. Ehlert, P.-T. Fang, S. Fatehi, Q. Feng, T. Friedhoff, J. Gayvert, Q. Ge, G. Gidofalvi, M. Goldey, J. Gomes, C. E. González-Espinoza, S. Gulania, A. O. Gunina, M. W. D. Hanson-Heine, P. H. P. Harbach, A. Hauser, M. F. Herbst, M. Hernández Vera, M. Hodecker, Z. C. Holden, S. Houck, X. Huang, K. Hui, B. C. Huynh, M. Ivanov, Á. Jász, H. Ji, H. Jiang, B. Kaduk, S. Kähler, K. Khistyaev, J. Kim, G. Kis, P. Klunzinger, Z. Koczor-Benda, J. H. Koh, D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, K. Kue, A. Kunitsa, T. Kus, I. Ladjánszki, A. Landau, K. V. Lawler, D. Lefrancois, S. Lehtola, R. R. Li, Y.-P. Li, J. Liang, M. Liebenthal, H.-H. Lin, Y.-S. Lin, F. Liu, K.-Y. Liu, M. Loipersberger, A. Luenser, A. Manjanath, P. Manohar, E. Mansoor, S. F. Manzer, S.-P. Mao, A. V. Marenich, T. Markovich, S. Mason, S. A. Maurer, P. F. McLaughlin, M. F. S. J. Menger, J.-M. Mewes, S. A. Mewes, P. Morgante, J. W. Mullinax, K. J. Oosterbaan, G. Paran, A. C. Paul, S. K. Paul, F. Pavošević, Z. Pei, S. Prager, E. I. Proynov, Á. Rák, E. Ramos-Cordoba, B. Rana, A. E. Rask, A. Rettig, R. M. Richard, F. Rob, E. Rossomme, T. Scheele, M. Scheurer, M. Schneider, N. Sergueev, S. M. Sharada, W. Skomorowski, D. W. Small, C. J. Stein, Y.-C. Su, E. J. Sundstrom, Z. Tao, J. Thirman, G. J. Tornai, T. Tsuchimochi, N. M. Tubman, S. P. Veccham, O. Vydrov, J. Wenzel, J. Witte, A. Yamada, K. Yao, S. Yeganeh, S. R. Yost, A. Zech, I. Y. Zhang, X. Zhang, Y. Zhang, D. Zuev, A. Aspuru-Guzik, A. T. Bell, N. A. Besley, K. B. Bravaya, B. R. Brooks, D. Casanova, J.-D. Chai, S. Coriani, C. J. Cramer, G. Cserey, A. E. DePrince III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz, T. R. Furlani, W. A. Goddard III, S. Hammes-Schiffer, T. Head-Gordon, W. J. Hehre, C.-P. Hsu, T.-C. Jagau, Y. Jung, A. Klamt, J. Kong, D. S. Lambrecht, W. Liang, N. J. Mayhall, C. W. McCurdy, J. B. Neaton, C. Ochsenfeld, J. A. Parkhill, R. Peverati, V. A. Rassolov, Y. Shao, L. V. Slipchenko, T. Stauch, R. P. Steele, J. E. Subotnik, A. J. W. Thom, A. Tkatchenko, D. G. Truhlar, T. Van Voorhis, T. A. Wesolowski, K. B. Whaley, H. L. Woodcock III, P. M. Zimmerman, S. Faraji, P. M. W. Gill, M. Head-Gordon, J. M. Herbert, A. I. Krylov Software for the Frontiers of Quantum Chemistry: An Overview of Developments in the Q-Chem 5 Package J. Chem. Phys. 155, 084801, (2021), DOI: 10.1063/5.0055522 14. P. Pokhilko, D. Zgid Interpretation of Multiple Solutions in Fully Iterative GF2 and GW Schemes using Local Analysis of Two-particle Density Matrices J. Chem. Phys. 155, 024101, (2021), DOI: 10.1063/5.0055191 13. P. Pokhilko, S. Iskakov, C.-N. Yeh, D. Zgid Evaluation of Two-Particle Properties Within Finite-Temperature Self-Consistent One-Particle Green's Function Methods: Theory and Application to GW and GF2 J. Chem. Phys. (JCP Editors' Choice 2021) 155, 024119, (2021), DOI: 10.1063/5.0054661 12. P. Pokhilko, D. S. Bezrukov, A. I. Krylov Is Solid Copper Oxalate a Spin Chain or a Mixture of Entangled Spin Pairs? J. Phys. Chem. C 125, 7502-7510, (2021), DOI: 10.1021/acs.jpcc.1c01548 11. A. Carreras, H. Jiang, P. Pokhilko, A. I. Krylov, P. M. Zimmerman, D. Casanova Calculation of Spin-Orbit Couplings Using RASCI Spinless One-Particle Density Matrices: Theory and Applications J. Chem. Phys. 153, 214107, (2020), DOI: 10.1063/5.0029146 10. M. L. Vidal, P. Pokhilko, A. I. Krylov, S. Coriani Equation-of-Motion Coupled-Cluster Theory to Model L-Edge X-Ray Absorption and Photoelectron Spectra J. Phys. Chem. Lett. 11, 8314-8321, (2020), DOI: 10.1021/acs.jpclett.0c02027 9. O. Haggag, P. Malakar, P. Pokhilko, J. Stanton, A. I. Krylov, S. Ruhman The Elusive Dynamics of Aqueous Permanganate Photochemistry Phys. Chem. Chem. Phys. 22, 10043-10055, (2020), DOI: 10.1039/c9cp07028a 8. P. Pokhilko, A. I. Krylov Effective Hamiltonians Derived from Equation-of-Motion Coupled-Cluster Wave Functions: Theory and Application to Hubbard and Heisenberg Hamiltonians J. Chem. Phys. 152, 094108, (2020), DOI: 10.1063/1.5143318 7. P. Pokhilko, D. Izmodenov, A. I. Krylov Extension of Frozen Natural Orbital Approximation to Open-Shell References: Theory, Implementation, and Application to Single-Molecule Magnets J. Chem. Phys. (AIP Editor's Choice) 152, 034105, (2020), DOI: 10.1063/1.5138643 6. P. Pokhilko, A. I. Krylov Quantitative El-Sayed Rules for Many-Body Wave Functions from Spinless Transition Density Matrices J. Phys. Chem. Lett. 10, 4857-4862, (2019), DOI: 10.1021/acs.jpclett.9b02120 5. P. Pokhilko, E. Epifanovsky, A. I. Krylov General Framework for Calculating Spin-Orbit Couplings Using Spinless One-Particle Density Matrices: Theory and Application to the Equation-of-Motion Coupled-Cluster Wave Functions J. Chem. Phys. 151, 034106, (2019), DOI: 10.1063/1.5108762 4. P. Pokhilko, R. Shannon, D. Glowacki, H. Wang, A. I. Krylov Spin-Forbidden Channels in Reactions of Unsaturated Hydrocarbons with O(3P) J. Phys. Chem. A 123, 482-491, (2019), DOI: 10.1021/acs.jpca.8b10225 3. P. Pokhilko, E. Epifanovsky, A. I. Krylov Double Precision Is Not Needed for Many-Body Calculations: Emergent Conventional Wisdom J. Chem. Theory Comput. 14, 4088-4096, (2018), DOI: 10.1021/acs.jctc.8b00321 2. A. Bergantini, M. J. Abplanalp, P. Pokhilko, A. I. Krylov, C. N. Shingledecker, E. Herbst, R. I. Kaiser A Combined Experimental and Theoretical Study on the Formation of Interstellar Propylene Oxide (CH3CHCH2O) – A Chiral Molecule Astrophys. J. 860, 180, (2018), DOI: 10.3847/1538-4357/aac383 1. A. S. Rury, C. Ferry, J. R. Hunt, M. Lee, D. Mondal, S. M. O. O'Connell, E. N. H. Phan, Z. Peng, P. Pokhilko, D. Sylvinson M. R., Y. Zhou, C. H. Mak Solvent Thermodynamic Driving Force Controls Stacking Interactions Between Polyaromatics J. Phys. Chem. C 120, 23858-23869, (2016), DOI: 10.1021/acs.jpcc.6b08292 |