Publications

2024

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

J. Hermann, M. Stöhr, 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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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 Comput19, 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. Nuñez, 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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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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Theoretical Insights into Thermal Conductivity Variations in Various Phases of the Cu2Te Multiphase Transition Material

Y. Zhang, T Frauenheim, T. Dumitrică, 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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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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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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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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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/(rɛ) asymptotic decay of the…


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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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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. Auwärter, 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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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. Höfer & R. Huber

Nature  616, 696–701 (2023)

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


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

T. van der Heide, J. Kullgren, P. Broqvist, V. Bačić, 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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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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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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TBMaLT, a flexible toolkit for combining tight-binding and machine learning

A. McSloy, G. Fan, W. Sun, C. Hölzer, 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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Direct Optical Probe of Magnon Topology in Two-Dimensional Quantum Magnets

E. V. Boström, 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…