Jan Hermann

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Publications

Journal articles

• M. Stöhr, M. Sadhukhan, Y. S. Al-Hamdani, J. Hermann & A. Tkatchenko. Coulomb interactions between dipolar quantum fluctuations in van der Waals bound molecules and materials. Nat. Commun. 12, 137 (2021).
• Z. Schätzle, J. Hermann & F. Noé. Convergence to the fixed-node limit in deep variational Monte Carlo.
• J. Hermann, Z. Schätzle & F. Noé. Deep-neural-network solution of the electronic Schrödinger equation. Nat. Chem. 12, 891–897 (2020).
• P. S. Venkataram, J. Hermann, 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

• Q. Sun et al. Recent developments in the PySCF 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.

• J. Hermann & A. Tkatchenko. Density functional model for van der Waals interactions: Unifying many-body atomic approaches with nonlocal functionals. Phys. Rev. Lett. 124, 146401 (2020).
• 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.

• T. Cui, J. Li, W. Gao, J. Hermann, A. Tkatchenko & Q. Jiang. Nonlocal electronic correlations in the cohesive properties of high-pressure 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 the DOI link.

• P. S. Venkataram, J. Hermann, 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).
• P. S. Venkataram, J. Hermann, 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). *

  *Copyright 2018 by the American Physical Society

• J. Hermann & 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 the DOI link.

• P. S. Venkataram, J. Hermann, 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

• M. Chattopadhyaya, J. Hermann, 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 the DOI link.

• J. Hermann, 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). *

  *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 the DOI link.

• J. Hermann, D. Alfè & A. Tkatchenko. Nanoscale π–π stacked molecules are bound by collective charge fluctuations. Nat. Commun. 8, 14052 (2017).
• X. Liu, J. Hermann & A. Tkatchenko. Communication: Many-body stabilization of non-covalent 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.

• J. Hermann, M. Trachta, P. Nachtigall & O. Bludský. Theoretical investigation of layered zeolite frameworks: Surface properties of 2D zeolites. Catal. Today 227, 2–8 (2014).
• J. Hermann & O. Bludský. A novel correction scheme for DFT: A combined vdW-DF/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.

• M. Položij, E. Pérez-Mayoral, J. Čejka, J. Hermann & P. Nachtigall. Theoretical investigation of the Friedländer reaction catalysed by CuBTC: Concerted effect of the adjacent Cu²⁺ sites. Catal. Today 204, 101–107 (2013).

Book chapters

• J. Hermann. Introduction to material modeling. In: K. T. Schütt et al. (eds), Machine learning meets quantum physics (Springer, Cham, 2020).
• J. Hermann & A. Tkatchenko. Van der Waals interactions in material modelling. In: W. Andreoni, S. Yip (eds), Handbook of Materials Modeling (Springer, Cham, 2018).

Theses

• J. Hermann. Towards unified density-functional model of van der Waals interactions. Humboldt University, Berlin (2018).
• J. Hermann. Nonlocal correlation in density functional theory. Charles University, Prague (2013).