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Light-Matter Control of Quantum Materials

Publications

2025

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Cavity electrodynamics of van der Waals heterostructures

Gunda Kipp, Hope M. Bretscher, Benedikt Schulte, Dorothee Herrmann, Kateryna Kusyak, Matthew W. Day, Sivasruthi Kesavan, Toru Matsuyama, Xinyu Li, Sara Maria Langner, Jesse Hagelstein, Felix Sturm, Alexander M. Potts, Christian J. Eckhardt, Yunfei Huang, Kenji Watanabe, Takashi Taniguchi, Angel…

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The 2025 Roadmap to ultrafast dynamics: Frontiers of theoretical and computational modelling

Fabio Caruso, Michael A. Sentef, Claudio Attaccalite, Michael Bonitz, Claudia Draxl, Umberto De Giovannini, Martin Eckstein, Ralph Ernstorfer, Michael Fechner, Myrta Grüning, Hannes Hübener, Jan-Philip Joost, Dominik Maximilian Juraschek, Christoph Karrasch, Dante Marvin Kennes, Simone Latini, I-Te…

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Surface-Mediated Ultrastrong Cavity Coupling of Two-Dimensional Itinerant Electrons

Christian J. Eckhardt, Andrey Grankin, Dante M. Kennes, Michael Ruggenthaler, Angel Rubio, Michael A. Sentef, Mohammad Hafezi, and Marios H. Michael

Phys. Rev. Lett. 135, 156902  (2025)

Engineering phases of matter in cavities requires effective light-matter coupling strengths that are on the same…

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© Optica Publishing Group

On-chip terahertz emission from Floquet-Bloch states

Xinyu Li, Jesse Hagelstein, Felix Sturm, Kateryna Kusyak, Juan I. Aranzadi, Gunda Kipp, Yunfei Huang, Benedikt F. Schulte, Alex M. Potts, Victoria Quirós-Cordero, Chiara Trovatello, Zhi Hao Peng, Chaowei Hu, Jonathan M. DeStefano, Takashi Taniguchi, Kenji Wantanabe, Michael A. Sentef, Dongbin Shin,…

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Recent Developments in DFTB+, a Software Package for Efficient Atomistic Quantum Mechanical Simulations

B. Hourahine, M. Berdakin, J. A. Bich, F. P. Bonafé, C. Camacho, Q. Cui, M. Y. Deshaye, G. Díaz Mirón, S. Ehlert, M. Elstner, T. Frauenheim, N. Goldman, R. A. González León, T. van der Heide, S. Irle, T. Kowalczyk, T. Kuba?, I. S. Lee, C. R. Lien-Medrano, A. Maryewski, T. Melson, S. K. Min, T.…

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Hybrid Functional DFTB Parametrizations for Modeling Organic Photovoltaic Systems

Wenbo Sun, Tammo van der Heide, Van-Quan Vuong, Thomas Frauenheim, Michael A. Sentef, Bálint Aradi, & Carlos R. Lien-Medrano

J. Chem. Theory Comput.  21, 5103 (2025)

Density functional tight binding (DFTB) is a quantum chemical simulation method based on an approximate density functional theory…

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Observation of Floquet states in graphene

Marco Merboldt, Michael Schüler, David Schmitt, Jan Philipp Bange, Wiebke Bennecke, Karun Gadge, Klaus Pierz, Hans Werner Schumacher, Davood Momeni, Daniel Steil, Salvatore R. Manmana, Michael A. Sentef, Marcel Reutzel & Stefan Mathias

Nature Physics  (2025)

Floquet engineering—the coherent…

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Momentum-resolved fingerprint of Mottness in layer-dimerized Nb3Br8

M. Date, F. Petocchi, Y. Yen, J. A. Krieger, B. Pal, V. Hasse, E. C. McFarlane, C. K?rner, J. Yoon, M. D. Watson, V. N. Strocov, Y. Xu, I. Kostanovski, M. N. Ali, S. Ju, N. C. Plumb, M. A. Sentef, G. Woltersdorf, M. Schüler, P. Werner, C. Felser, S. S. P. Parkin & N. B. M. Schr?ter

Nat Commun  16,…

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Metastable photo-induced superconductivity far above Tc

S. Chattopadhyay, C. J. Eckhardt, D. M. Kennes, M. A. Sentef, D. Shin, A. Rubio, A. Cavalleri, E. A. Demler and M. H. Michael

npj Quantum Materials  10, 34 (2025)

Inspired by the striking discovery of metastable superconductivity in K3C60 at 100K, far above Tc?=?20?K, we discuss possible…

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© American Physical Society

Flexible and efficient semiempirical DFTB parameters for electronic structure prediction of 3D, 2D iodide perovskites and heterostructures

J. Jiang, T. van der Heide, S. Thébaud, C. R. Lien-Medrano, A. Fihey, L Pedesseau, C. Quarti, M. Zacharias, G. Volonakis, M. Kepenekian, B. Aradi, M. A. Sentef, J. Even, and C. Katan

Phys. Rev. Mater.  9, 023803 (2025)

Density Functional Tight Binding (DFTB), an approximative approach derived from…

2024

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© American Physical Society

Theories for charge-driven nematicity in kagome metals

F. Grandi, M. A. Sentef, D. M. Kennes,  and R. Thomale

Phys. Rev. B  110, 245138 (2024)

Starting from a low-energy continuum model for the band dispersion of the 2×2 charge-ordered phase of the kagome metals AV3Sb5 (A = K, Rb, Cs), we show that nematicity can develop in this state driven either by…

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© American Chemical Society

Non-adiabatic Couplings in Surface Hopping with Tight Binding Density Functional Theory: The Case of Molecular Motors

G. D. Mirón, C. R. Lien-Medrano, D. Banerjee, M. Monti, B. Aradi, M. A. Sentef, T. A. Niehaus and A. Hassanali

J. Chem. Theory Comput. 2024, 20, 23, 10602–10614

Nonadiabatic molecular dynamics (NAMD) has become an essential computational technique for studying the photophysical relaxation of…

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© Taylor & Francis

Toxicity of pesticide cocktails in amphibian larvae: understanding the impact of agricultural activity on aquatic ecosystems in the Salado River basin, Argentina

A. P. C. Boccioni, R. C. Lajmanovich, A. M. Attademo, G. Lener, C. R. Lien-Medrano, M. F. Simoniello, M. R. Repetti and P. M. Peltzer

Drug and Chemical Toxicology, 1–19

Aquatic communities are increasingly exposed to complex mixtures of contaminants, mainly pesticides due to the impact of…

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© Royal Society of Chemistry

Rationalization of the light-induced electron injection mechanism in a model 1D ZnO nanowire-dye complex: insights from real-time TD-DFTB simulations

D. M. Márquez, C. R. Lien-Medrano, G. J. Soldano and  C. G. Sánchez

Nanoscale  16, 20280-20287 (2024)

Zinc oxide nanowires (ZnO NWs) possess a unique one-dimensional (1D) morphology that offers a direct pathway for charge transport. In this article, we present the first application of the…

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Giant chiral magnetoelectric oscillations in a van der Waals multiferroic

F. Y. Gao, X. Peng, X. Cheng, E. V. Bostr?m, D. S. Kim, R. K. Jain, D. Vishnu, K. Raju, R. Sankar, S.-F. Lee, M. A. Sentef, T. Kurumaji, X. Li, P. Tang, A. Rubio and E. Baldini

Nature  632, pages 273–279 (2024)

Helical spin structures are expressions of magnetically induced chirality, entangling…

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© American Institute of Physics

Amber free energy tools: Interoperable software for free energy simulations using generalized quantum mechanical/molecular mechanical and machine learning potentials

Y. Tao, T. J. Giese, ?. Ekesan, J. Zeng, B. Aradi, B. Hourahine, H. M. Aktulga, A. W. G?tz, K. M. Merz, Jr., and D. M. York

J. Chem. Phys.  160, 224104 (2024)

We report the development and testing of new integrated cyberinfrastructure for performing free energy simulations with generalized hybrid…

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© American Physical Society

Phonon-induced band gap renormalization by dielectric dependent global hybrid density functional tight binding

T. van der Heide, B. Hourahine, B. Aradi, T. Frauenheim, and T. A. Niehaus

Phys. Rev. B  109, 245103 (2024)

Global hybrid exchange-correlation energy functionals within generalized Kohn-Sham density functional theory have long been established as part of the standard repertoire for electronic…

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© American Chemical Society

Exploring the Mechanisms behind Non-aromatic Fluorescence with the Density Functional Tight Binding Method

G. D. Mirón, C. R. Lien-Medrano, D. Banerjee, U. N. Morzan, M. A. Sentef, R. Gebauer, and A. Hassanali

J. Chem. Theory Comput.  20, 3864 (2024)

Recent experimental findings reveal nonconventional fluorescence emission in biological systems devoid of conjugated bonds or aromatic compounds, termed…

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Theory of resonantly enhanced photo-induced superconductivity

C. J. Eckhardt, S. Chattopadhyay, D. M. Kennes, E. A. Demler, M. A. Sentef & M. H. Michael

Nat. Commun.  15, 2300 (2024)

Optical driving of materials has emerged as a versatile tool to control their properties, with photo-induced superconductivity being among the most fascinating examples. In this…

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Ab initio electron-lattice downfolding: Potential energy landscapes, anharmonicity, and molecular dynamics in charge density wave materials

Arne Schobert, Jan Berges, Erik G. C. P. van Loon, Michael A. Sentef, Sergey Brener, Mariana Rossi, Tim O. Wehling

SciPost Phys.  16, 046 (2024)

The interplay of electronic and nuclear degrees of freedom presents an outstanding problem in condensed matter physics and chemistry. Computational…

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Free energy curves for the Volmer reaction obtained from molecular dynamics simulation based on quantum chemistry

E. Santos, B. Aradi, T. van der Heide, W. Schmickler

J. El. Chem.  954 118044 (2024)

Hydrogen desorption from Au(111) at a constant electrode charge has been studied by a DFT-based tight binding theory (DFTB). Free energy curves have been obtained from molecular dynamics with umbrella sampling.…

2023

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Benchmark Data Set of Crystalline Organic Semiconductors

A. Zhugayevych, W. Sun, T. van der Heide, C. R. Lien-Medrano, T. Frauenheim, and S. Tretiak

J. Chem. Theory Comput.  19, 8481 (2023)

This work reports a Benchmark Data set of Crystalline Organic Semiconductors to test calculations of the structural and electronic properties of these materials in…

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© American Institute of Physics

libMBD: A general-purpose package for scalable quantum many-body dispersion calculations

J. Hermann, M. St?hr, Sz. Góger, S. Chaudhuri, B. Aradi, R. J. Maurer, A. Tkatchenko

J. Chem. Phys.  159, 174802 (2023)

Many-body dispersion (MBD) is a powerful framework to treat van der Waals (vdW) dispersion interactions in density-functional theory and related atomistic modeling methods.…

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© American Chemical Society

Multipole Expansion of Atomic Electron Density Fluctuation Interactions in the Density-Functional Tight-Binding Method

Van-Quan Vuong, Bálint Aradi, Anders M. N. Niklasson, Qiang Cui, and Stephan Irle

J. Chem. Theory Comput.  19, 7592 (2023).

The accuracy of the density-functional tight-binding (DFTB) method in describing noncovalent interactions is limited due to its reliance on monopole-based spherical charge…

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Why DFT-Based Tight Binding Gives a Better Representation of the Potential at Metal-Solution Interfaces than DFT Does

P. Quaino, J. L. Nu?ez, B. Aradi, T. van der Heide, E. Santos, W. Schmickler

ChemElectroChem  2023, e202300 (2023).

In modelling electrochemical interfaces it is important to treat electrode and electrolyte at the same level of theory. Density functional theory, which is usually the method of…

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© American Chemical Society

Rapid Access to Ground- and Excited-State Properties of Gold Nanoclusters Coated with Organic Ligands: Evaluation of the DFTB Method Performance

K. Maghrebi, I. Chantrenne, S., T. Frauenheim, A. Fihey, and C. R. Lien-Medrano

J. Phys. Chem. C  127, 19675–19686 (2023)

Gold nanoclusters stand as promising building blocks for solar energy harvesting applications, luminescent materials, and catalytic devices. At the frontier between molecular…

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© American Chemical Society

Theoretical Insights into Thermal Conductivity Variations in Various Phases of the Cu2Te Multiphase Transition Material

Y. Zhang, T Frauenheim, T. Dumitric?, and Z. Tong

ACS Appl. Energy Mater.  6, 9657–9662 (2023)

Using lattice dynamics modeling informed by ab initio calculations and unified heat transport theory, we examine the potential utilization of the diverse crystal structure found in copper telluride…

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© American Physical Society

Can Neural Quantum States Learn Volume-Law Ground States?

G. Passetti, D. Hofmann, P. Neitemeier, L. Grunwald, M. A. Sentef, and D. M. Kennes

Phys. Rev. Lett.  131, 036502 (2023)

We study whether neural quantum states based on multilayer feed-forward networks can find ground states which exhibit volume-law entanglement entropy. As a testbed, we employ…

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© American Physical Society

Cavity Light-Matter Entanglement through Quantum Fluctuations

G. Passetti, C. J. Eckhardt, M. A. Sentef, and D. M. Kennes

Phys. Rev. Lett.  131, 023601

The hybridization between light and matter forms the basis to achieve cavity control over quantum materials. In this Letter we investigate a cavity coupled to a quantum chain of interacting spinless fermions…

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© ACS Publications

Machine Learning Enhanced DFTB Method for Periodic Systems: Learning from Electronic Density of States

W. Sun, G. Fan, T. van der Heide, A. McSloy, T. Frauenheim, and B. Aradi

J. Chem. Theory Comput.  19, 13 (2023)

Density functional tight binding (DFTB) is an approximate density functional based quantum chemical simulation method with low computational cost. In order to increase its accuracy, we…

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© American Physical Society

Hybrid functionals for periodic systems in the density functional tight-binding method

T. van der Heide, B. Aradi, B. Hourahine, T Frauenheim, T. A. Niehaus

Phys. Rev. Materials  7, 063802 (2023)

Screened range-separated hybrid (SRSH) functionals within generalized Kohn-Sham density functional theory (GKS-DFT) have been shown to restore a general 1/(r?) asymptotic decay of the…

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© American Physical Society

Theory of nematic charge orders in kagome metals

F. Grandi, A. Consiglio, M. A. Sentef, R. Thomale, and D. M. Kennes

Phys. Rev. B  107, 155131 (2023)

Kagome metals AV3Sb5 (A=K,Rb,Cs) exhibit an exotic charge order (CO), involving three order parameters, with broken translation and time-reversal symmetries compatible with the presence of orbital…

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© American Chemical Society

Photoresponse of Solution-Synthesized Graphene Nanoribbon Heterojunctions on Diamond Indicating Phototunable Photodiode Polarity

X. Zhang, Y. Hu, C. R. Lien-Medrano, J. Li, J. Shi, X. Qin, Z. Liao, Y. Wang, Z. Wang, J. Li, J. Chen, G. Zhang, J. V. Barth, T. Frauenheim, W. Auw?rter, A. Narita, K. Müllen, C. Palma

J. Am. Chem. Soc.  145, 8757–8763 (2023).

Graphene nanoribbon heterostructures and heterojunctions have attracted…

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© Nature

Build-up and dephasing of Floquet–Bloch bands on subcycle timescales

S. Ito, M. Schüler, M. Meierhofer, S. Schlauderer, J. Freudenstein, J. Reimann, D. Afanasiev, K. A. Kokh, O. E. Tereshchenko, J. Güdde, M. A. Sentef, U. H?fer & R. Huber

Nature  616, 696–701 (2023)

Strong light fields have created opportunities to tailor novel functionalities of solids.…

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© American Physical Society

Witnessing Nonequilibrium Entanglement Dynamics in a Strongly Correlated Fermionic Chain

D. R. Baykusheva, M. H. Kalthoff, D. Hofmann, M. Claassen, D. M. Kennes, M. A. Sentef, and M. Mitrano

Phys. Rev. Lett.  130, 106902 (2023)

Many-body entanglement in condensed matter systems can be diagnosed from equilibrium response functions through the use of entanglement witnesses and…

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© Elsevier

Fortnet, a software package for training Behler-Parrinello neural networks

T. van der Heide, J. Kullgren, P. Broqvist, V. Ba?i?, T. Frauenheim, B. Aradi

Computer Physics Communications  284 108580 (2023)

A new, open source, parallel, stand-alone software package (Fortnet) has been developed, which implements Behler-Parrinello neural networks. It covers the entire…

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© AIP Publishing

Accelerating the density-functional tight-binding method using graphical processing units

V.-Q. Vuong, C. Cevallos, B. Hourahine, B. Aradi, J. Jakowski, S. Irle, and C. Camacho

J. Chem. Phys. 158, 084802 (2023)

Acceleration of the density-functional tight-binding (DFTB) method on single and multiple graphical processing units (GPUs) was accomplished using the MAGMA linear algebra…

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© Springer Nature

Effect of Orientational Isomerism in Neutral Water Hexamers on Their Thermodynamic Properties and Concentrations in the Gas Phase

Ekaterina A. Shirokova, Alexey G. Razuvaev, Alexey V. Mayorov, Bálint Aradi, Thomas Frauenheim & Stanislav K. Ignatov

Journal of Cluster Science  34, 2029–2046 (2023)

In order to estimate the effect of hydrogen bond network isomerism on the thermodynamic functions and concentrations of water…

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© Privat

TBMaLT, a flexible toolkit for combining tight-binding and machine learning

A. McSloy, G. Fan, W. Sun, C. H?lzer, M. Friede, S. Ehlert, N.-E. Schütte, S. Grimme, T. Frauenheim, and B. Aradi

J. Chem. Phys. 158, 034801 (2023)

Tight-binding approaches, especially the Density Functional Tight-Binding (DFTB) and the extended tight-binding schemes, allow for efficient quantum…

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© American Physical Society

Direct Optical Probe of Magnon Topology in Two-Dimensional Quantum Magnets

E. V. Bostr?m, T. S. Parvini, J. W. McIver, A. Rubio, S. V. Kusminskiy, and M. A. Sentef

Phys. Rev. Lett.  130, 026701 (2023)

Controlling edge states of topological magnon insulators is a promising route to stable spintronics devices. However, to experimentally ascertain the topology of magnon…

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