J
János G. Ángyán
Researcher at University of Lorraine
Publications - 158
Citations - 12068
János G. Ángyán is an academic researcher from University of Lorraine. The author has contributed to research in topics: Density functional theory & Ab initio. The author has an hindex of 49, co-authored 158 publications receiving 10957 citations. Previous affiliations of János G. Ángyán include University of Illinois at Urbana–Champaign & Centre national de la recherche scientifique.
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Screened hybrid density functionals applied to solids
TL;DR: A detailed comparison of the performance of the HSE03 and PBE0 functionals for a set of archetypical solid state systems is presented, indicating that the hybrid functionals indeed often improve the description of these properties, but in several cases the results are not yet on par with standard gradient corrected functionals.
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Improved description of the structure of molecular and layered crystals: ab initio DFT calculations with van der Waals corrections.
TL;DR: It is demonstrated that the computationally inexpensive DFT-D2 scheme yields reasonable predictions for the structure, bulk moduli, and cohesive energies of weakly bonded materials.
Journal ArticleDOI
Assessing the performance of recent density functionals for bulk solids
Gábor I. Csonka,John P. Perdew,Adrienn Ruzsinszky,Pier Philipsen,Sébastien Lebègue,Joachim Paier,Oleg A. Vydrov,János G. Ángyán +7 more
TL;DR: In this paper, the performance of recent density functionals for the exchange-correlation energy of a nonmolecular solid, by applying accurate calculations with the GAUSSIAN, BAND, and VASP codes to a test set of 24 solid metals and nonmetals.
Assessing the performance of recent density functionals for bulk solids
Gábor I. Csonka,John P. Perdew,Adrienn Ruzsinszky,Pier Philipsen,Sébastien Lebègue,Joachim Paier,Oleg A. Vydrov,János G. Ángyán +7 more
TL;DR: In this article, the performance of recent density functionals for the exchange-correlation energy of a nonmolecular solid, by applying accurate calculations with the GAUSSIAN, BAND, and VASP codes to a test set of 24 solid metals and nonmetals.
Journal ArticleDOI
Cohesive Properties and Asymptotics of the Dispersion Interaction in Graphite by the Random Phase Approximation
TL;DR: The structural properties of graphite, such as the interlayer equilibrium distance, the elastic constant, and the net layer binding energy, are obtained using the adiabatic-connection fluctuation-dissipation theorem in the random phase approximation.