Zobrazeno 1 - 10
of 67
pro vyhledávání: '"Helbig, Nicole"'
We present TB2J, a Python package for the automatic computation of magnetic interactions, including exchange and Dzyaloshinskii-Moriya interactions, between atoms of magnetic crystals from the results of density functional calculations. The program i
Externí odkaz:
http://arxiv.org/abs/2009.01910
Autor:
Tancogne-Dejean, Nicolas, Oliveira, Micael J. T., Andrade, Xavier, Appel, Heiko, Borca, Carlos H., Breton, Guillaume Le, Buchholz, Florian, Castro, Alberto, Corni, Stefano, Correa, Alfredo A., De Giovannini, Umberto, Delgado, Alain, Eich, Florian G., Flick, Johannes, Gil, Gabriel, Gomez, Adrián, Helbig, Nicole, Hübener, Hannes, Jestädt, René, Jornet-Somoza, Joaquim, Larsen, Ask H., Lebedeva, Irina V., Lüders, Martin, Marques, Miguel A. L., Ohlmann, Sebastian T., Pipolo, Silvio, Rampp, Markus, Rozzi, Carlo A., Strubbe, David A., Sato, Shunsuke A., Schäfer, Christian, Theophilou, Iris, Welden, Alicia, Rubio, Angel
Publikováno v:
J. Chem. Phys. 152, 124119 (2020)
Over the last years extraordinary advances in experimental and theoretical tools have allowed us to monitor and control matter at short time and atomic scales with a high-degree of precision. An appealing and challenging route towards engineering mat
Externí odkaz:
http://arxiv.org/abs/1912.07921
We study the asymptotic decay of the Friedel density oscillations induced by an open boundary in a one-dimensional chain of lattice fermions with a short-range two-particle interaction. From Tomonaga-Luttinger liquid theory it is known that the decay
Externí odkaz:
http://arxiv.org/abs/1906.07066
Publikováno v:
Phys. Rev. B 99, 075417 (2019)
In this comparative study we benchmark a recently developed non-adiabatic exchange-correlation potential within time-dependent density functional theory (TDDFT) (Phys.\ Rev.\ Lett.\ {\bf 120}, 157701 (2018)) by (a) validating the transient dynamics u
Externí odkaz:
http://arxiv.org/abs/1810.00183
Publikováno v:
J. Phys.: Conf. Ser. 969 012145 (2018)
We calculate the frequency-dependent equilibrium noise of a mesoscopic capacitor in time-dependent density functional theory (TDDFT). The capacitor is modeled as a single-level quantum dot with on-site Coulomb interaction and tunnel coupling to a nea
Externí odkaz:
http://arxiv.org/abs/1802.09830
Publikováno v:
The Journal of Chemical Physics 148, 114108 (2018)
We investigate the structure of the one-body Reduced Density Matrix (1RDM) of three electron systems, i.e. doublet and quadruplet spin configurations, corresponding to the smallest interacting system with an open-shell ground state. To this end, we u
Externí odkaz:
http://arxiv.org/abs/1712.08670
Autor:
Chew-Helbig, Nicole
Publikováno v:
Geštalt Zbornik / Gestalt Journal. (9):5-15
Externí odkaz:
https://www.ceeol.com/search/article-detail?id=1084388
Publikováno v:
Phys. Rev. Lett. 120, 157701 (2018)
We simulate the dynamics of a single-electron source, modeled as a quantum dot with on-site Coulomb interaction and tunnel coupling to an adjacent lead, in time-dependent density functional theory. Based on this system, we develop a time-nonlocal exc
Externí odkaz:
http://arxiv.org/abs/1706.04547
We consider necessary conditions for the one-body-reduced density matrix (1RDM) to correspond to a triplet wave-function of a two electron system. The conditions concern the occupation numbers and are different for the high spin projections, $S_z=\pm
Externí odkaz:
http://arxiv.org/abs/1603.04634
Publikováno v:
In Computer Physics Communications July 2021 264