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pro vyhledávání: '"Lindmaa, Alexander"'
The electron localization function (ELF) is a universal measure of electron localization that allows for, e.g., an effective characterization of physical bonds in molecular and solid state systems. In the context of the widely used Kohn-Sham density-
Externí odkaz:
http://arxiv.org/abs/1908.06947
Autor:
Lindmaa, Alexander
The prediction of ground state properties of atomistic systems is of vital importance in technological advances as well as in the physical sciences. Fundamentally, these predictions are based on a quantum-mechanical description of many-electron syste
Externí odkaz:
http://urn.kb.se/resolve?urn=urn:nbn:se:liu:diva-139767
Publikováno v:
Phys. Rev. Lett. 117, 135502 (2016)
Elpasolite is the predominant quaternary crystal structure (AlNaK$_2$F$_6$ prototype) reported in the Inorganic Crystal Structure Database. We have developed a machine learning model to calculate density functional theory quality formation energies o
Externí odkaz:
http://arxiv.org/abs/1508.05315
We introduce and evaluate a set of feature vector representations of crystal structures for machine learning (ML) models of formation energies of solids. ML models of atomization energies of organic molecules have been successful using a Coulomb matr
Externí odkaz:
http://arxiv.org/abs/1503.07406
Elpasolite is the predominant quaternary crystal structure (AlNaK2F6 prototype) reported in the Inorganic Crystal Structure Database. We develop a machine learning model to calculate density functional theory quality formation energies of all similar
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4182dd17a6eb9ec5740a2a6dbe17b854
Autor:
Faber, Felix A.1, Lindmaa, Alexander2, von Lilienfeld, O. Anatole1,3 anatole.vonlilienfeld@unibas.ch, Armiento, Rickard2 rickard.armiento@liu.se
Publikováno v:
Physical Review Letters. 9/23/2016, Vol. 117 Issue 13, p1-1. 1p.
Autor:
Faber FA; Institute of Physical Chemistry and National Center for Computational Design and Discovery of Novel Materials, Department of Chemistry, University of Basel, 4056 Basel, Switzerland., Lindmaa A; Department of Physics, Chemistry and Biology, Linköping University, SE-581 83 Linköping, Sweden., von Lilienfeld OA; Institute of Physical Chemistry and National Center for Computational Design and Discovery of Novel Materials, Department of Chemistry, University of Basel, 4056 Basel, Switzerland.; General Chemistry, Free University of Brussels, Pleinlaan 2, 1050 Brussels, Belgium., Armiento R; Department of Physics, Chemistry and Biology, Linköping University, SE-581 83 Linköping, Sweden.
Publikováno v:
Physical review letters [Phys Rev Lett] 2016 Sep 23; Vol. 117 (13), pp. 135502. Date of Electronic Publication: 2016 Sep 20.