Search Results - "Terentjevs, A"

Nitrogen vacancies at InN ( 1 1 ¯ 00 ) surfaces: A theoretical study by Terentjevs, A., Catellani, A., Cicero, G.

“…We present an ab initio atomistic study of the effects of nitrogen vacancies both in InN bulk and at ( 1 1 ¯ 00 ) nonpolar surface and confirm that these…”
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First-Principles Investigations of InN Nonpolar Surface Functionalization by Terentjevs, A, Cicero, G, Catellani, A

“…In this paper we present a theoretical investigation of the InN nonpolar surface functionalization and propose a grafting mechanism for different functional…”
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Assessment of the TCA functional in computational chemistry and solid-state physics by Fabiano, E., Constantin, L. A., Terentjevs, A., Della Sala, F., Cortona, P.

“…We assess the Tognetti–Cortona–Adamo (TCA) generalized gradient approximation correlation functional (Tognetti et al. in J Chem Phys 128:034101, 2008 ) for a…”
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Semiclassical atom theory applied to solid-state physics by Constantin, Lucian A, Terentjevs, Aleksandrs A, Sala, Fabio Della, Cortona, Pietro, Fabiano, Eduardo A

“…Using the semiclassical neutral atom theory, we extend to fourth order the modified gradient expansion of the exchange energy of density functional theory…”
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Importance of on-site corrections to the electronic and structural properties of InN in crystalline solid, nonpolar surface, and nanowire forms by Terentjevs, A., Catellani, A., Prendergast, D., Cicero, G.

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Beyond a single-determinantal description of the density matrix of periodic systems: Experimental versus theoretical Compton profiles of crystalline silicon by Erba, A., Itou, M., >Sakurai, Y., Yamaki, R., Ito, M., Casassa, S., Maschio, L., Terentjevs, A., Pisani, C.

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LDA + U and tight-binding electronic structure of InN nanowires by Molina-Sánchez, A., García-Cristóbal, A., Cantarero, A., Terentjevs, A., Cicero, G.

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Assessment of the TCA functional in computational chemistry and solid-state physics by Fabiano, E, Constantin, L. A, Terentjevs, A, Della Sala, F, Cortona, P

“…We assess the Tognetti-Cortona-Adamo (TCA) generalized gradient approximation correlation functional [J. Chem. Phys. 128:034101 (2008)] for a variety of…”
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Semiclassical atom theory applied to solid-state physics by Constantin, L. A, Terentjevs, A, Della Sala, F, Cortona, P, Fabiano, E

“…Phys. Rev. B 93, 045126 (2016) Using the semiclassical neutral atom theory, we extend to fourth order the modified gradient expansion of the exchange energy of…”
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Gradient-dependent upper bound for the exchange-correlation energy and application to density functional theory by Constantin, L. A, Fabiano, E, Terentjevs, A, Della Sala, F

“…Phys. Rev. B 91, 041120(R) (2015) We propose a simple gradient-dependent bound for the exchange-correlation energy (sLL), based on the recent non-local bound…”
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Generalized gradient approximation correlation energy functionals based on the uniform electron gas with gap model by Fabiano, E, Trevisanutto, P. E, Terentjevs, A, Constantin, L. A

“…J. Chem. Theory Comput. 10, 2016 (2014) We study the uniform electron gas with a gap model in the context of density functional theory. Based on this analysis,…”
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LDA+U and tight-binding electronic structure of InN nanowires by Molina-Sánchez, A, García-Cristóbal, A, Cantarero, A, Terentjevs, A, Cicero, G

“…Physical Review B 82, 165324 (2010) In this paper we employ a combined {\it ab initio} and tight-binding approach to obtain the electronic and optical…”
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Emerging giant resonant exciton induced by Ta-substitution in anatase TiO$_{2}$: a tunable correlation effect by Yong, Z, Trevisanutto, P. E, Chiodo, L, Santoso, I, Barman, A. R, Asmara, T. C, Dhar, S, Kotlov, A, Terentjevs, A, Della Sala, F, Olevano, V, Rübhausen, M, Venkatesan, T, Rusydi, A

“…Titanium dioxide (TiO$_2$) has rich physical properties with potential implications in both fundamental physics and new applications. Up-to-date, the main…”
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