Zobrazeno 1 - 10
of 1 210
pro vyhledávání: '"Grüneis, A"'
In the molecular quantum chemistry community, coupled-cluster (CC) methods are well-recognized for their systematic convergence and reliability. The extension of the theory to extended systems has been comparably recent, so that developments and stud
Externí odkaz:
http://arxiv.org/abs/2410.22798
Combined Raman spectroscopy and electrical transport measurements in ultra-high vacuum down to 3.7 K
An instrument for the simultaneous characterization of thin films by Raman spectroscopy and electronic transport down to 3.7 K has been designed and built. This setup allows for the in-situ preparation of air-sensitive samples, their spectroscopic ch
Externí odkaz:
http://arxiv.org/abs/2410.03271
Autor:
Moerman, Evgeny, Gallo, Alejandro, Irmler, Andreas, Schäfer, Tobias, Hummel, Felix, Grüneis, Andreas, Scheffler, Matthias
We investigate the convergence of quasi-particle energies for periodic systems to the thermodynamic limit using increasingly large simulation cells corresponding to increasingly dense integration meshes in reciprocal space. The quasi-particle energie
Externí odkaz:
http://arxiv.org/abs/2409.03721
Autor:
Knispel, Timo, Mohrenstecher, Daniela, Speckmann, Carsten, Safeer, Affan, van Efferen, Camiel, Boix, Virgínia, Grüneis, Alexander, Jolie, Wouter, Preobrajenski, Alexei, Knudsen, Jan, Atodiresei, Nicolae, Michely, Thomas, Fischer, Jeison
Starting from a single layer of NbS$_2$ grown on graphene by molecular beam epitaxy, the single unit cell thick 2D materials Nb$_{5/3}$S$_3$-2D and Nb$_2$S$_3$-2D are created using two different pathways. Either annealing under sulfur-deficient condi
Externí odkaz:
http://arxiv.org/abs/2407.17655
Quantum mechanical many-electron calculations can predict properties of atoms, molecules and even complex materials. The employed computational methods play a quintessential role in many scientifically and technologically relevant research fields. Ho
Externí odkaz:
http://arxiv.org/abs/2407.01442
Autor:
Pandeya, Ram Prakash, Shchukin, Konstantin P., Falke, Yannic, Mussler, Gregor, Rehman, Jalil Abdur, Atodiresei, Nicolae, Fedorov, Alexander V., Senkovskiy, Boris V., Jansen, Daniel, Di Santo, Giovanni, Petaccia, Luca, Grüneis, Alexander
We synthesize and spectroscopically investigate monolayer C$_{60}$ on the topological insulator (TI) Bi$_4$Te$_3$. This C$_{60}$/Bi$_4$Te$_3$ heterostructure is characterized by excellent translational order in a novel (4 x 4) C$_{60}$ superstructure
Externí odkaz:
http://arxiv.org/abs/2405.09119
We investigate the convergence of coupled-cluster correlation energies and related quantities with respect to the employed basis set size for the uniform electron gas to gain a better understanding of the basis set incompleteness error. To this end,
Externí odkaz:
http://arxiv.org/abs/2402.15907
Autor:
Aygar, Ayse Melis, Durnan, Oliver, Molavi, Bahar, Bovey, Sam N. R., Grüneis, Alexander, Szkopek, Thomas
Publikováno v:
ACS Nano 18, 9092 (2024)
Experimental setups for charge transport measurements are typically not compatible with the ultra-high vacuum conditions for chemical doping, limiting the charge carrier density that can be investigated by transport methods. Field-effect methods, inc
Externí odkaz:
http://arxiv.org/abs/2401.08051
Publikováno v:
Journal of Chemical Physics (Vol.160, Issue 5), 2024
We present a robust strategy to numerically sample the Coulomb potential in reciprocal space for periodic Born-von Karman cells of general shape. Our approach tackles two common issues of plane-wave based implementations of Coulomb integrals under pe
Externí odkaz:
http://arxiv.org/abs/2310.13608
Autor:
Irmler, Andreas, Kanakagiri, Raghavendra, Ohlmann, Sebastian T., Solomonik, Edgar, Grüneis, Andreas
We propose an algorithm that aims at minimizing the inter-node communication volume for distributed and memory-efficient tensor contraction schemes on modern multi-core compute nodes. The key idea is to define processor grids that optimize intra-/int
Externí odkaz:
http://arxiv.org/abs/2307.08829