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A machine-learned kinetic energy model for light weight metals and compounds of group III-V elements
We present a machine-learned (ML) model of kinetic energy for orbital-free density functional theory (OF-DFT) suitable for bulk light weight metals and compounds made of group III-V elements. The functional is machine-learned with Gaussian process re
Externí odkaz:
http://arxiv.org/abs/2407.11450
Publikováno v:
J. Chem. Phys. 159, 234115 (2023)
Machine learning of kinetic energy functionals (KEF), in particular kinetic energy density (KED) functionals, has recently attracted attention as a promising way to construct KEFs for orbital-free density functional theory (OF-DFT). Neural networks (
Externí odkaz:
http://arxiv.org/abs/2309.03482
Autor:
Lueder, Johann
Simulation of spectra of x-ray absorption spectroscopy (XAS) at the L-edge is a well-established and reliable computational tool that, in combination with experimental measurements, reveals details about the local electronic structure and the chemica
Externí odkaz:
http://arxiv.org/abs/2107.13149
Autor:
Lueder, Johann
Publikováno v:
Phys. Rev. B 103, 045140 (2021)
X-ray absorption spectroscopy at the L-edge probes transitions of 2p-electrons into unoccupied d-states. Applied to transition metal atoms, this experimental technique can provide valuable information about the electronic structure of d-states. Howev
Externí odkaz:
http://arxiv.org/abs/2009.09684
Autor:
Lueder, Johann, Manzhos, Sergei
We present novel non-parametric representation math for local pseudopotentials (PP) based on Gaussian Process Regression (GPR). Local pseudopotentials are needed for materials simulations using Orbital-Free Density Functional Theory (OF-DFT) to reduc
Externí odkaz:
http://arxiv.org/abs/2006.13426
Autor:
Lüder, Johann
Understanding the fundamental electronic properties of materials is a key step to develop innovations in many fields of technology. For example, this has allowed to design molecular based devices like organic field effect transistors, organic solar
Externí odkaz:
http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-282151
Publikováno v:
Journal of Chemical Physics; 12/21/2023, Vol. 159 Issue 23, p1-10, 10p
Autor:
Kumar, Abhishek, Gonçalves, Josue M., Lüder, Johann, Nakamura, Marcelo, Angnes, Lucio, Bouvet, Marcel, Bertotti, Mauro, Araki, Koiti
Publikováno v:
In Electrochimica Acta 1 July 2022 419
Autor:
Lüder, Johann, Schött, Johan, Brena, Barbara, Haverkort, Maurits W., Thunström, Patrik, Eriksson, Olle, Sanyal, Biplab, Di Marco, Igor, Kvashnin, Yaroslav O.
Publikováno v:
Phys. Rev. B 96, 245131 (2017)
X-ray absorption spectroscopy measured at the $L$-edge of transition metals (TMs) is a powerful element-selective tool providing direct information about the correlation effects in the $3d$ states. The theoretical modeling of the $2p\rightarrow3d$ ex
Externí odkaz:
http://arxiv.org/abs/1706.08168
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