Zobrazeno 1 - 10
of 11
pro vyhledávání: '"Stefano Falletta"'
Publikováno v:
npj Computational Materials, Vol 9, Iss 1, Pp 1-9 (2023)
Abstract In this work, we systematically evaluate the accuracy in band gap prediction of range-separated hybrid functionals on a large set of semiconducting and insulating materials and carry out comparisons with the performance of their global count
Externí odkaz:
https://doaj.org/article/e0bfa1e5440446eab6d800cd6f5bdbc6
Autor:
Stefano Falletta, Alfredo Pasquarello
Publikováno v:
npj Computational Materials, Vol 8, Iss 1, Pp 1-8 (2022)
Abstract Since the preliminary work of Anisimov and co-workers, the Hubbard corrected DFT+U functional has been used for predicting properties of correlated materials by applying on-site effective Coulomb interactions to specific orbitals. However, t
Externí odkaz:
https://doaj.org/article/a111715d799045bfb7b2881948a83b6d
Publikováno v:
Physical Review Applied. 19
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::344e8695ab4b3182bffdf674d4e7c272
https://doi.org/10.1103/physrevapplied.19.054054
https://doi.org/10.1103/physrevapplied.19.054054
Publikováno v:
The Journal of Physical Chemistry Letters. 13:3066-3071
We present an efficient procedure for constructing nonempirical hybrid functionals to accurately predict band gaps of extended systems. We determine mixing parameters by enforcing the generalized Koopmans' condition on localized electron states, whic
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ab00b48d1bd74b9791c858f104e4ab41
https://doi.org/10.1021/acs.jpclett.2c00414
https://doi.org/10.1021/acs.jpclett.2c00414
Autor:
Stefano Falletta, Alfredo Pasquarello
Publikováno v:
Physical review letters. 129(12)
We address the many-body self-interaction in relation to polarons in density functional theory. Our study provides (i) a unified theoretical framework encompassing many-body and one-body forms of self-interaction and (ii) an efficient semilocal schem
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::20a5610d16821a77f1bab7d19298f1b0
https://pubmed.ncbi.nlm.nih.gov/36179212
https://pubmed.ncbi.nlm.nih.gov/36179212
Publikováno v:
Chemistry of Materials. 32:8393-8400
We study the nature of excess electrons in CsPbBr3 and identify several single and double polaronic states. We emphasize the importance of proper inclusion of the self-interaction corrections for the stability of small electron polarons in this mater
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ed4b2bd7d526c752e4a81fa08e7c63aa
https://doi.org/10.1021/acs.chemmater.0c02345
https://doi.org/10.1021/acs.chemmater.0c02345
Autor:
Stefano Falletta, Alfredo Pasquarello
Since the preliminary work of Anisimov and co-workers, the Hubbard corrected DFT+$U$ functional has been used for predicting properties of correlated materials by applying on-site effective Coulomb interactions to specific orbitals. However, the dete
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::51bbaadfb90e2b9cc30840e163f46363
Publikováno v:
Physical Review B. 102
We develop a scheme for finite-size corrections of vertical transition energies and single-particle energy levels involving defect states with built-in ionic polarization in supercell calculations. The method accounts on an equal footing for the scre
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::438c4836f3e6ada30800ea2454e151af
https://doi.org/10.1103/physrevb.102.041115
https://doi.org/10.1103/physrevb.102.041115
Autor:
Fabrizio Renzi, Marina Berardi, Daniela Nossa Diaz, Stefano Falletta, Paolo Paolini, Luca Lodi, Alessandro Faraotti, Damla Ezgi Akcora, Nicoletta Di Blas, Andrea Belli, Stella Casola, Filippo Vannella
Publikováno v:
Lecture Notes in Computer Science ISBN: 9783319938455
AIED (2)
AIED (2)
This paper describes the development of chatbots that can help learners make the most appropriate use of a large body of content. The purpose of a COntent-based Learning Assistant, COLA, is to suggest optimal educational paths, along with a persuasiv
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6c5a1ec4aacccf39dfdc019a96440b0d
https://doi.org/10.1007/978-3-319-93846-2_3
https://doi.org/10.1007/978-3-319-93846-2_3
Autor:
Zhendong Guo, Stefano Falletta, Kyriakos C. Stylianou, Patrick Gono, Stavroula Kampouri, Alfredo Pasquarello
We investigate the synergy occurring in photocatalytic water splitting between the metal-organic framework MIL-125-NH(2)and two co-catalysts, namely NiO and Ni2P, by calculating their band edge alignment with respect to the redox levels of liquid wat
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a70078e50d2e050446f65693fd06f811
https://infoscience.epfl.ch/record/281236
https://infoscience.epfl.ch/record/281236