How do the available density functionals perform on the calculation of eigenvalues of frontier to deeper orbitals? A metric space evaluation of experimental and quantum chemical findings

Autor: Xenides, Demetrios, Karamanis, Panaghiotis

Publikováno v: In Chemical Physics 1 September 2022 561

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Dipole Polarizability of C 28 and its Counterparts Nb 4 B 18 and Ta 4 B 18 . Insights from a Density Functional Theory (DFT) Endeavour

Autor: Xenides, Demetrios, Karamanis, Panaghiotis

Publikováno v: Conference: 10th International Conference on Mathematical Modeling in Physical Sciences
Conference: 10th International Conference on Mathematical Modeling in Physical Sciences, IC-MSQUARE, Sep 2021, Tinos Island, Greece

International audience; We report on a preliminary investigation of the non linear optical (NLO) properties and in particular dipole polarizability. The target species are two perfect tetrahedral nanoclusters Nb4B18 and Ta4B18, along with their nanof

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::1e484754fad6f6438f23c6a06e7bce8a
https://hal-univ-pau.archives-ouvertes.fr/hal-03452811/document

A critical analysis of the performance of new generation functionals on the calculation of the (hyper) polarizabilities of clusters of varying stoichiometry: Test case the Si mGe n ( m + n = 7, n = 0–7) clusters

Autor: Xenides, Demetrios, Karamanis, Panaghiotis, Pouchan, Claude

Publikováno v: In Chemical Physics Letters 2010 498(1):134-139

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