Publications

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…

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.…

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…

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…

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…

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…

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…

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…

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…

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…

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…

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…

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.…

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…

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…

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…

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…

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…

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…