Assessment of the TCA functional in computational chemistry and solid-state physics
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| 024 | 7 | 0 | |a 10.1007/s00214-015-1740-5 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00214-015-1740-5 | ||
| 245 | 0 | 0 | |a Assessment of the TCA functional in computational chemistry and solid-state physics |h [Elektronische Daten] |c [E. Fabiano, L. Constantin, A. Terentjevs, F. Della Sala, P. Cortona] |
| 520 | 3 | |a We assess the Tognetti-Cortona-Adamo (TCA) generalized gradient approximation correlation functional (Tognetti et al. in J Chem Phys 128:034101, 2008) for a variety of electronic systems. We find that, even if the TCA functional is not exact for the uniform electron gas, it is very accurate for the jellium surface correlation energies and it gives a realistic description of the quantum oscillations and surface effects of various jellium clusters that are important model systems in computational chemistry and solid-state physics. When the TCA correlation is combined with the non-empirical PBEint, Wu-Cohen, and PBEsol $$_b$$ b exchange functionals, the resulting exchange-correlation approximations provide good performances for a broad palette of systems and properties, being reasonably accurate for thermochemistry and geometry of molecules, transition metal complexes, non-covalent interactions, equilibrium lattice constants, bulk moduli, and cohesive energies of solids. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Density functional theory |2 nationallicence | |
| 690 | 7 | |a Correlation functional |2 nationallicence | |
| 690 | 7 | |a Exchange-correlation functional |2 nationallicence | |
| 690 | 7 | |a Generalized gradient approximation |2 nationallicence | |
| 690 | 7 | |a TCA correlation |2 nationallicence | |
| 700 | 1 | |a Fabiano |D E. |u Istituto Nanoscienze-CNR, Euromediterranean Center for Nanomaterial Modelling and Technology (ECMT), 73100, via Arnesano, Lecce, Italy |4 aut | |
| 700 | 1 | |a Constantin |D L. |u Center for Biomolecular Nanotechnologies @UNILE, Istituto Italiano di Tecnologia, 73010, Via Barsanti, Arnesano, Italy |4 aut | |
| 700 | 1 | |a Terentjevs |D A. |u Istituto Nanoscienze-CNR, Euromediterranean Center for Nanomaterial Modelling and Technology (ECMT), 73100, via Arnesano, Lecce, Italy |4 aut | |
| 700 | 1 | |a Della Sala |D F. |u Istituto Nanoscienze-CNR, Euromediterranean Center for Nanomaterial Modelling and Technology (ECMT), 73100, via Arnesano, Lecce, Italy |4 aut | |
| 700 | 1 | |a Cortona |D P. |u Laboratoire Structures, Propriétés et Modélisation des Solides, CentraleSupélec, CNRS UMR 8580, Université Paris-Saclay, Grande Voie des Vignes, 92295, Châtenay-Malabry, France |4 aut | |
| 773 | 0 | |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/11(2015-11-01), 1-14 |x 1432-881X |q 134:11<1 |1 2015 |2 134 |o 214 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00214-015-1740-5 |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00214-015-1740-5 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Fabiano |D E. |u Istituto Nanoscienze-CNR, Euromediterranean Center for Nanomaterial Modelling and Technology (ECMT), 73100, via Arnesano, Lecce, Italy |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Constantin |D L. |u Center for Biomolecular Nanotechnologies @UNILE, Istituto Italiano di Tecnologia, 73010, Via Barsanti, Arnesano, Italy |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Terentjevs |D A. |u Istituto Nanoscienze-CNR, Euromediterranean Center for Nanomaterial Modelling and Technology (ECMT), 73100, via Arnesano, Lecce, Italy |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Della Sala |D F. |u Istituto Nanoscienze-CNR, Euromediterranean Center for Nanomaterial Modelling and Technology (ECMT), 73100, via Arnesano, Lecce, Italy |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Cortona |D P. |u Laboratoire Structures, Propriétés et Modélisation des Solides, CentraleSupélec, CNRS UMR 8580, Université Paris-Saclay, Grande Voie des Vignes, 92295, Châtenay-Malabry, France |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/11(2015-11-01), 1-14 |x 1432-881X |q 134:11<1 |1 2015 |2 134 |o 214 | ||