Zobrazeno 1 - 10
of 538
pro vyhledávání: '"Kuehne, Thomas"'
Spin Hamiltonians, like the Heisenberg model, are used to describe magnetic properties of exchange-coupled molecules and solids. For finite clusters, physical quantities such as heat capacities, magnetic susceptibilities or neutron-scattering spectra
Externí odkaz:
http://arxiv.org/abs/2408.04601
Spin models like the Heisenberg Hamiltonian effectively describe the interactions of open-shell transition-metal ions on a lattice and can account for various properties of magnetic solids and molecules. Numerical methods are usually required to find
Externí odkaz:
http://arxiv.org/abs/2405.00214
Autor:
Arcos, Teresa de los, Awakowicz, Peter, Böke, Marc, Boysen, Nils, Brinkmann, Ralf Peter, Dahlmann, Rainer, Devi, Anjana, Eremin, Denis, Franke, Jonas, Gergs, Tobias, Jenderny, Jonathan, Kemaneci, Efe, Kühne, Thomas D., Kusmierz, Simon, Mussenbrock, Thomas, Rubner, Jens, Trieschmann, Jan, Wessling, Matthias, Xie, Xiaofan, Zanders, David, Zysk, Frederik, Grundmeier, Guido
This feature article presents insights concerning the correlation of PECVD and PEALD thin film structures with their barrier or membrane properties. While in principle similar precursor gases and processes can be applied, the adjustment of deposition
Externí odkaz:
http://arxiv.org/abs/2306.14797
Autor:
Arcos, Teresa de los, Awakowicz, Peter, Benedikt, Jan, Biskup, Beatrix, Böke, Marc, Boysen, Nils, Buschhaus, Rahel, Dahlmann, Rainer, Devi, Anjana, Gergs, Tobias, Jenderny, Jonathan, von Keudell, Achim, Kühne, Thomas D., Kusmierz, Simon, Müller, Hendrik, Mussenbrock, Thomas, Trieschmann, Jan, Zanders, David, Zysk, Frederik, Grundmeier, Guido
This feature article considers the analysis of the initial states of film growth on polymer substrates. The assembled results are based on the cooperation between research groups in the field of plasma physics, chemistry, electric as well as mechanic
Externí odkaz:
http://arxiv.org/abs/2307.00011
Autor:
Bosoni, Emanuele, Beal, Louis, Bercx, Marnik, Blaha, Peter, Blügel, Stefan, Bröder, Jens, Callsen, Martin, Cottenier, Stefaan, Degomme, Augustin, Dikan, Vladimir, Eimre, Kristjan, Flage-Larsen, Espen, Fornari, Marco, Garcia, Alberto, Genovese, Luigi, Giantomassi, Matteo, Huber, Sebastiaan P., Janssen, Henning, Kastlunger, Georg, Krack, Matthias, Kresse, Georg, Kühne, Thomas D., Lejaeghere, Kurt, Madsen, Georg K. H., Marsman, Martijn, Marzari, Nicola, Michalicek, Gregor, Mirhosseini, Hossein, Müller, Tiziano M. A., Petretto, Guido, Pickard, Chris J., Poncé, Samuel, Rignanese, Gian-Marco, Rubel, Oleg, Ruh, Thomas, Sluydts, Michael, Vanpoucke, Danny E. P., Vijay, Sudarshan, Wolloch, Michael, Wortmann, Daniel, Yakutovich, Aliaksandr V., Yu, Jusong, Zadoks, Austin, Zhu, Bonan, Pizzi, Giovanni
Publikováno v:
Nat. Rev. Phys. 6, 45 (2024)
In the past decades many density-functional theory methods and codes adopting periodic boundary conditions have been developed and are now extensively used in condensed matter physics and materials science research. Only in 2016, however, their preci
Externí odkaz:
http://arxiv.org/abs/2305.17274
The computation of electron repulsion integrals (ERIs) over Gaussian-type orbitals (GTOs) is a challenging problem in quantum-mechanics-based atomistic simulations. In practical simulations, several trillions of ERIs may have to be computed for every
Externí odkaz:
http://arxiv.org/abs/2303.13632
Autor:
Nowakowski, Michal, Huber-Gedert, Marina, Elgabarty, Hossam, Kubicki, Jacek, Kertem, Ahmet, Lindner, Natalia, Khakhulin, Dmitry, Lima, Frederico Alves, Choi, Tae-Kyu, Biednov, Mykola, Piergies, Natalia, Zalden, Peter, Kubicek, Katerina, Rodriguez-Fernandez, Angel, Salem, Mohammad Alaraby, Kühne, Thomas, Gawelda, Wojciech, Bauer, Matthias
Effective photoinduced charge transfer makes molecular bimetallic assemblies attractive for applications as active light induced proton reduction systems. For a more sustainable future, development of competitive base metal dyads is mandatory. Howeve
Externí odkaz:
http://arxiv.org/abs/2301.04425
Disordered molecular systems such as amorphous catalysts, organic thin films, electrolyte solutions, and water are at the cutting edge of computational exploration today. Traditional simulations of such systems at length-scales relevant to experiment
Externí odkaz:
http://arxiv.org/abs/2301.04277
Autor:
Miretti, Lorenzo, Kühne, Thomas, Schultze, Alper, Keusgen, Wilhelm, Caire, Giuseppe, Peter, Michael, Stańczak, Slawomir, Eichler, Taro
Publikováno v:
IEEE Communications Magazine (Volume: 62, Issue: 2, February 2024)
By trading coverage and hardware complexity for abundance of spectrum, sub-THz mobile access networks are expected to operate under highly directive and relatively spectrally inefficient transmission regimes, while still offering enormous capacity ga
Externí odkaz:
http://arxiv.org/abs/2210.05806
Autor:
Gavini, Vikram, Baroni, Stefano, Blum, Volker, Bowler, David R., Buccheri, Alexander, Chelikowsky, James R., Das, Sambit, Dawson, William, Delugas, Pietro, Dogan, Mehmet, Draxl, Claudia, Galli, Giulia, Genovese, Luigi, Giannozzi, Paolo, Giantomassi, Matteo, Gonze, Xavier, Govoni, Marco, Gulans, Andris, Gygi, François, Herbert, John M., Kokott, Sebastian, Kühne, Thomas D., Liou, Kai-Hsin, Miyazaki, Tsuyoshi, Motamarri, Phani, Nakata, Ayako, Pask, John E., Plessl, Christian, Ratcliff, Laura E., Richard, Ryan M., Rossi, Mariana, Schade, Robert, Scheffler, Matthias, Schütt, Ole, Suryanarayana, Phanish, Torrent, Marc, Truflandier, Lionel, Windus, Theresa L., Xu, Qimen, Yu, Victor W. -Z., Perez, Danny
Electronic structure calculations have been instrumental in providing many important insights into a range of physical and chemical properties of various molecular and solid-state systems. Their importance to various fields, including materials scien
Externí odkaz:
http://arxiv.org/abs/2209.12747