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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)
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H. Kulik et al. Roadmap on machine learning in electronic structure . Electron. Struct. (2022)
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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)
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*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.
9
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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)
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Z. Schätzle, JH & F. Noé. Convergence to the fixed-node limit in deep variational Monte Carlo . J. Chem. Phys. 154 , 124108 (2021)
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M. Stöhr, M. Sadhukhan, Y. S. Al-Hamdani, JH & A. Tkatchenko. Coulomb interactions between dipolar quantum fluctuations in van der Waals bound molecules and materials . Nat. Commun. 12 , 137 (2021)
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JH , Z. Schätzle & F. Noé. Deep-neural-network solution of the electronic Schrödinger equation . Nat. Chem. 12 , 891–897 (2020)
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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)
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*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)
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*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)
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P. S. Venkataram, JH , A. Tkatchenko & A. W. Rodriguez. Phonon-polariton mediated thermal radiation and heat transfer among molecules and macroscopic bodies: Nonlocal electromagnetic response at mesoscopic scales . Phys. Rev. Lett. 121 , 045901 (2018)
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*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)
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*This document is the unedited Author’s version of a Submitted Work that was
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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)
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*Copyright 2017 by the American Physical Society
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© 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. First-principles models for van der Waals interactions in molecules and materials: Concepts, theory, and applications . Chem. Rev. 117 , 4714–4758 (2017)
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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)
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JH & O. Bludský. A novel correction scheme for DFT: A combined vdW-DF/CCSD(T) approach . J. Chem. Phys. 139 , 034115 (2013)
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M. Položij, E. Pérez-Mayoral, 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)
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2022
“Neural-network wave functions for quantum chemistry”, Monte Carlo and Machine Learning Approaches in Quantum Mechanics , IPAM, Los Angeles, USA
2021
“Deep-learning solution to the electronic many-body problem”, Non-Covalent 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
“Density-functional model for van der Waals interactions: Unifying atomic approaches with nonlocal functionals”, Electronic Structure Theory with Numeric Atom-Centered Basis Functions [virtual]
2019
“Unifying density-functional 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 many-body dispersion”, Electronic Structure Theory with Numeric Atom-Centered 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 many-body 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
“First-principles approaches to van der Waals interactions”, Many-Body Interactions , Telluride, USA
2015
“Many-body dispersion meets non-local density functionals”, Modeling Many-Body Interactions , Lake La Garda, Italy
•
“Many-body dispersion meets non-local density functionals ”, DPG March Meeting, Berlin, Germany
•
“Many-body dispersion meets non-local density functionals ”, APS March Meeting, San Antonio, USA
2014
“Non-local density functionals meet many-body dispersion ”, DPG March Meeting, Dresden, Germany
2013
“Adsorption in zeolites investigated by dispersion-corrected 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 fixed-node 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 FHI-aims”, Electronic Structure Theory with Numeric Atom-Centered Basis Functions , Munich, Germany
2015
“Non-local density functionals meet many-body dispersion”, Psi-k Conference , San Sebastian, Spain
•
“Many-body dispersion meets non-local density functionals”, Congress of Theoretical Chemists , Torino, Italy
•
“Non-local density functionals meet many-body dispersion”, Frontiers of First-Principles Simulations: Materials Design and Discovery , Berlin, Germany
2014
“Non-local density functionals meet many-body dispersion”, Addressing Challenges for First-Principles 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
•
Lennard-Jones Centre Discussion Group , University of Cambridge [virtual]
2021
Molecular and Ultrafast Science Seminar , Center for Free-Electron 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 Mini-Course , 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”, Aspuru-Guzik group, Harvard University
2015
DiStasio group, Cornell University
Free University of Berlin Nov 2020 – BIFOLD Junior Group Leader , Department of MathematicsJan 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 , BerlinOct 2013 –Dec 2017 Graduate researcher, Tkatchenko group, Theory Department Institute of Organic Chemistry and Biochemistry , PragueMar 2010 –Sep 2013 Undergraduate researcher, Hobza group