I'm a BIFOLD junior group leader at FU Berlin.
My research focuses on advancing quantum chemistry through tight integration of deep learning. I search for suitable entry points for machine learning in electronic structure theory and incorporate exact priors induced by the underlying physics into neuralnetwork and training architectures. The goal is to push through the existing scale–accuracy tradeoff offered by traditional methods of quantum chemistry.
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M. Entwistle, Z. Schätzle, P. A. Erdman, JH & F. Noé. Electronic excited states in deep variational Monte Carlo. arXiv:2203.09472 (2022)


•  H. Kulik et al. Roadmap on machine learning in electronic structure. Electron. Struct. (2022)  5 
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D. G. A. Smith et al. Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEɴɢɪɴᴇ): Automation and interoperability among computational chemistry programs. J. Chem. Phys. 155, 204801 (2021) *
*This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in Journal of Chemical Physics and may be found at this link. 
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•  W. Ouyang, R. Sofer, X. Gao, JH, A. Tkatchenko, L. Kronik, M. Urbakh & O. Hod. Anisotropic interlayer force field for transition metal dichalcogenides: The case of molybdenum disulfide. J. Chem. Theory Comput. 17, 7237–7245 (2021)  1 
•  Z. Schätzle, JH & F. Noé. Convergence to the fixednode limit in deep variational Monte Carlo. J. Chem. Phys. 154, 124108 (2021)  5 
•  M. Stöhr, M. Sadhukhan, Y. S. AlHamdani, JH & A. Tkatchenko. Coulomb interactions between dipolar quantum fluctuations in van der Waals bound molecules and materials. Nat. Commun. 12, 137 (2021)  13 
•  JH, Z. Schätzle & F. Noé. Deepneuralnetwork solution of the electronic Schrödinger equation. Nat. Chem. 12, 891–897 (2020)  236 
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P. S. Venkataram, JH, A. Tkatchenko & A. W. Rodriguez. Fluctuational electrodynamics in atomic and macroscopic systems: van der Waals interactions and radiative heat transfer. Phys. Rev. B 102, 085403 (2020) *
*Copyright 2020 by the American Physical Society 

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Q. Sun et al. Recent developments in the PʏSCF program package. J. Chem. Phys. 153, 024109 (2020) *
*This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. 
185 
•  JH & A. Tkatchenko. Density functional model for van der Waals interactions: Unifying manybody atomic approaches with nonlocal functionals. Phys. Rev. Lett. 124, 146401 (2020)  33 
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B. Hourahine et al. DFTB+, a software package for efficient approximate density functional theory based atomistic simulations. J. Chem. Phys. 152, 124101 (2020) *
*This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. 
325 
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T. Cui, J. Li, W. Gao, JH, A. Tkatchenko & Q. Jiang. Nonlocal electronic correlations in the cohesive properties of highpressure hydrogen solids. J. Phys. Chem. Lett. 11, 1521–1527 (2020) *
*This document is the unedited Author’s version of a Submitted Work that was subsequently accepted for publication in The Journal of Physical Chemistry Letters, copyright © American Chemical Society after peer review. To access the final edited and published work follow this link. 
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•  P. S. Venkataram, JH, T. J. Vongkovit, A. Tkatchenko & A. W. Rodriguez. Impact of nuclear vibrations on van der Waals and Casimir interactions at zero and finite temperature. Sci. Adv. 5, eaaw0456 (2019)  5 
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P. S. Venkataram, JH, A. Tkatchenko & A. W. Rodriguez. Phononpolariton mediated thermal radiation and heat transfer among molecules and macroscopic bodies: Nonlocal electromagnetic response at mesoscopic scales. Phys. Rev. Lett. 121, 045901 (2018) *
*Copyright 2018 by the American Physical Society 
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JH & A. Tkatchenko. Electronic exchange and correlation in van der Waals systems: Balancing semilocal and nonlocal energy contributions. J. Chem. Theory Comput. 14, 1361–1369 (2018) *
*This document is the unedited Author’s version of a Submitted Work that was subsequently accepted for publication in Journal of Chemical Theory and Computation, copyright © American Chemical Society after peer review. To access the final edited and published work follow this link. 
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P. S. Venkataram, JH, A. Tkatchenko & A. W. Rodriguez. Unifying microscopic and continuum treatments of van der Waals and Casimir interactions. Phys. Rev. Lett. 118, 266802 (2017) *
*Copyright 2017 by the American Physical Society 
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M. Chattopadhyaya, JH, I. Poltavsky & A. Tkatchenko. Tuning intermolecular interactions with nanostructured environments. Chem. Mater. 29, 2452–2458 (2017) *
*This document is the unedited Author’s version of a Submitted Work that was subsequently accepted for publication in Chemistry of Materials, copyright © American Chemical Society after peer review. To access the final edited and published work follow this link. 
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JH, R. A. DiStasio, Jr. & A. Tkatchenko. Firstprinciples models for van der Waals interactions in molecules and materials: Concepts, theory, and applications. Chem. Rev. 117, 4714–4758 (2017) *
*This document is the unedited Author’s version of a Submitted Work that was subsequently accepted for publication in Chemical Reviews, copyright © American Chemical Society after peer review. To access the final edited and published work follow this link. 
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•  JH, D. Alfè & A. Tkatchenko. Nanoscale π–π stacked molecules are bound by collective charge fluctuations. Nat. Commun. 8, 14052 (2017)  73 
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X. Liu, JH & A. Tkatchenko. Communication: Manybody stabilization of noncovalent interactions: Structure, stability, and mechanics of Ag₃Co(CN)₆ framework. J. Chem. Phys. 145, 241101 (2016) *
*This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. 
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•  JH, M. Trachta, P. Nachtigall & O. Bludský. Theoretical investigation of layered zeolite frameworks: Surface properties of 2D zeolites. Catal. Today 227, 2–8 (2014)  24 
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JH & O. Bludský. A novel correction scheme for DFT: A combined vdWDF/CCSD(T) approach. J. Chem. Phys. 139, 034115 (2013) *
*This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. 
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•  M. Položij, E. PérezMayoral, J. Čejka, JH & P. Nachtigall. Theoretical investigation of the Friedländer reaction catalysed by CuBTC: Concerted effect of the adjacent Cu²⁺ sites. Catal. Today 204, 101–107 (2013)  32 
•  JH. Introduction to material modeling. In: K. T. Schütt et al. (eds), Machine learning meets quantum physics (Springer, Cham, 2020)  
•  JH & A. Tkatchenko. Van der Waals interactions in material modelling. In: W. Andreoni & S. Yip (eds), Handbook of Materials Modeling (Springer, Cham, 2018)  1 
•  JH. Towards unified densityfunctional model of van der Waals interactions (Humboldt University, 2018)  1 
•  JH. Nonlocal correlation in density functional theory (Charles University, 2013) 
•  DeepQMC, creator, 242 Deep learning quantum Monte Carlo for electrons in real space (Python) 
•  Libmbd, creator, 38 Manybody dispersion library (Fortran) 
•  Pyberny, creator, 81 Molecular structure optimizer (Python) 
•  FHIaims, core contributor Allelectron electronic structure theory (Fortran) 
•  PySCF, contributor 
•  DFTB+, contributor 
•  QCEngine, contributor 
2022  “Neuralnetwork wave functions for quantum chemistry”, Monte Carlo and Machine Learning Approaches in Quantum Mechanics, IPAM, Los Angeles, USA 
2021  “Deeplearning solution to the electronic manybody problem”, NonCovalent Interactions in Large Molecules and Extended Materials, EPFL, Lausanne, Switzerland 
•  “Solving the electronic Schrödinger equation with deep learning”, ACS Fall Meeting, Atlanta, USA [virtual] 
2020  “Densityfunctional model for van der Waals interactions: Unifying atomic approaches with nonlocal functionals”, Electronic Structure Theory with Numeric AtomCentered Basis Functions [virtual] 
2019  “Unifying densityfunctional and interatomic approaches to van der Waals interactions”, Frontiers in Density Functional Theory and Beyond, Beijing, China 
2018  “Modeling van der Waals interactions in molecules and materials”, Molecular Simulations Meets Machine Learning and Artificial Intelligence, Leiden, Netherlands 
•  “Modeling van der Waals interactions in materials with manybody dispersion”, Electronic Structure Theory with Numeric AtomCentered Basis Functions, Munich, Germany 
•  “Modeling van der Waals interactions”, Python for Quantum Chemistry and Materials Simulation Software, Pasadena, USA 
2021  “Approaching exact solutions of the electronic Schrödinger equation with deep quantum Monte Carlo”, APS March Meeting [virtual] 
2020  “Deep neural network solution of the electronic Schrödinger equation”, APS March Meeting, Denver, USA [cancelled] 
2018  “Unified manybody approach to van der Waals interactions based on semilocal polarizability functional”, APS March Meeting, Los Angeles, USA 
2017  “What is the range of electron correlation in density functionals?”, APS March Meeting, New Orleans, USA 
2016  “Firstprinciples approaches to van der Waals interactions”, ManyBody Interactions, Telluride, USA 
2015  “Manybody dispersion meets nonlocal density functionals”, Modeling ManyBody Interactions, Lake La Garda, Italy 
•  “Manybody dispersion meets nonlocal density functionals”, DPG March Meeting, Berlin, Germany 
•  “Manybody dispersion meets nonlocal density functionals”, APS March Meeting, San Antonio, USA 
2014  “Nonlocal density functionals meet manybody dispersion”, DPG March Meeting, Dresden, Germany 
2013  “Adsorption in zeolites investigated by dispersioncorrected DFT”, Layered Materials, Liblice, Czechia 
•  “Modeling of surface properties of lamellar zeolites”, Molecular Sieves, Prague, Czechia 
2021  “Solving the electronic Schrödinger equation with deep learning”, Stochastic Methods in Electronic Structure Theory, Telluride, USA [virtual] 
2020  “Convergence to the fixednode limit in deep variational Monte Carlo”, NeurIPS workshop Machine Learning and the Physical Sciences [virtual] 
2019  “Deep neural network solution of the electronic Schrödinger equation”, NeurIPS workshop Machine Learning and the Physical Sciences, Vancouver, Canada 
2017  “Balancing semilocal and nonlocal energy contributions in van der Waals systems”, Intermolecular Interactions, Arenas de Cabrales, Spain 
2016  “Python interface to FHIaims”, Electronic Structure Theory with Numeric AtomCentered Basis Functions, Munich, Germany 
2015  “Nonlocal density functionals meet manybody dispersion”, Psik Conference, San Sebastian, Spain 
•  “Manybody dispersion meets nonlocal density functionals”, Congress of Theoretical Chemists, Torino, Italy 
•  “Nonlocal density functionals meet manybody dispersion”, Frontiers of FirstPrinciples Simulations: Materials Design and Discovery, Berlin, Germany 
2014  “Nonlocal density functionals meet manybody dispersion”, Addressing Challenges for FirstPrinciples Based Modeling of Molecular Materials, Lausanne, Switzerland 
2013  “Modeling of surface properties of lamellar zeolites”, Molecular Sieves and Catalysis, Segovia, Spain 
2012  “Silver clusters in zeolites: Structure, stability and photoactivity”, British Zeolite Association Meeting, Chester, UK 
•  “Silver clusters in faujasite: A theoretical investigation”, Molecular Sieves, Prague, Czechia 
2022  UCT & IOCB Theoretical Chemistry Seminar, VŠCHT, Prague 
•  LennardJones Centre Discussion Group, University of Cambridge [virtual] 
2021  Molecular and Ultrafast Science Seminar, Center for FreeElectron Laser Science, Hamburg [virtual] 
•  Machine Learning seminar, Chalmers University of Technology [virtual] 
•  Grüneis group, TU Wien [virtual] 
•  (Nano)Materials Modeling Seminar, Charles University [virtual] 
•  Institute of Physics, University of Szczecin [virtual] 
2020  “Solving the electronic Schrödinger equation with deep learning”, Scientific Machine Learning MiniCourse, Carnegie Mellon University [virtual] 
•  Machine Learning in Physics, Chemistry and Materials, University of Cambridge [virtual] 
•  Jordan group, University of Pittsburgh [virtual] 
2018  “Mona: Calculation framework for reproducible science”, Theory department, Fritz Haber Institute 
2016  “Nanoscale π–π stacked molecules bound by collective charge fluctuations”, AspuruGuzik group, Harvard University 
2015  DiStasio group, Cornell University 
Free University of Berlin  
Nov 2020–  BIFOLD Junior Group Leader, Department of Mathematics 
Jan 2019–Oct 2020  Postdoctoral researcher, Noé group 
University of Luxembourg  
Jan–Dec 2018  Postdoctoral researcher, Tkatchenko group 
Fritz Haber Institute of the Max Planck Society, Berlin  
Oct 2013–Dec 2017  Graduate researcher, Tkatchenko group, Theory Department 
Institute of Organic Chemistry and Biochemistry, Prague  
Mar 2010–Sep 2013  Undergraduate researcher, Hobza group 
Humboldt University of Berlin  
Dec 2017  Ph.D. in Physics, summa cum laude 
Charles University, Prague  
Sep 2013  M.S. in Molecular Modeling 
Sep 2011  B.S. in Physics 
Jun 2011  B.S. in Chemistry 
Jul 2021–  Junior Fellow, BIFOLD, Berlin 
Jun 2021–  Associated PI, DAEDALUS, Berlin 
Jan 2019–Oct 2020  Research fellow in Müller group, TU Berlin 
Sep–Dec 2016  Research fellow at IPAM, UCLA
(long program “Understanding ManyParticle Systems with Machine Learning”) 
Feb 2021  Marie SkłodowskaCurie Individual Fellowship [relinquished] 
Jan 2014  Heyrovsky Prize for the best science graduate, Charles University 
Jul 2008  Gold Medal, 39th International Physics Olympiad 
Apr 2021–Mar 2024  MATH+ AA28 (coPI), “Deep backflow for accurate solution of the electronic Schrödinger equation”, €160k 
•  Peerreviewed 39 manuscripts for Phys. Rev. X, Nat. Commun., Nat. Mach. Intell., Phys. Rev. Lett., J. Chem. Phys., and other journals 
•  Reviewed 1 grant proposal for U. S. Department of Energy 
Mar 2022–  E. Trushin, Postdoc (with F. Noé) 
Sep 2021–  B. Szabó, Phd student (with F. Noé) 
May 2021–  P. del Mazo, Postdoc 
Apr 2021–Apr 2022  M. Höfler, Master student 
Jul 2019–Jul 2020  J. Lederer, Phd student, TU Berlin (with K.R. Müller) 
Jan 2019–  Z. Schätzle, Master/Phd student (with F. Noé) 
2022  “Basic principles of application of machine learning in quantum chemistry”, VŠCHT, Prague 
2019  “Messagepassing neural networks for modeling manyparticle systems”, CECAM Summer School, Mainz, Germany 
2021  M. Wilson, University of Bristol, UK 
Sep 2019  Public lecture in the Six Minute Challenge series, Czech Center, Berlin 
2018  Mentored a student in the LEAF program, accepted to University of Edinburgh 
Sep 2008–Jun 2010  Coorganized FYKOS, physics competition for high school students 