Coupled cluster finite temperature simulations of periodic materials via machine learning

Autor: Basile Herzog, Alejandro Gallo, Felix Hummel, Michael Badawi, Tomáš Bučko, Sébastien Lebègue, Andreas Grüneis, Dario Rocca

Publikováno v: npj Computational Materials, Vol 10, Iss 1, Pp 1-7 (2024)

Abstract Density functional theory is the workhorse of materials simulations. Unfortunately, the quality of results often varies depending on the specific choice of the exchange-correlation functional, which significantly limits the predictive power

Externí odkaz: https://doaj.org/article/ccc17babc74e485d9caca9d2e92ddaf0

Electronic properties of several two dimensional halides from ab initio calculations

Autor: Mohamed Barhoumi, Ali Abboud, Lamjed Debbichi, Moncef Said, Torbjörn Björkman, Dario Rocca, Sébastien Lebègue

Publikováno v: Beilstein Journal of Nanotechnology, Vol 10, Iss 1, Pp 823-832 (2019)

Using density functional theory, we study the electronic properties of several halide monolayers. We show that their electronic bandgaps, as obtained with the HSE hybrid functional, range between 3.0 and 7.5 eV and that their phonon spectra are dynam

Externí odkaz: https://doaj.org/article/ee352b988b6240b49b4c7c95c547e003

Coupled cluster finite temperature simulations of periodic materials via machine learning

Autor: Basile Herzog, Alejandro Gallo, Felix Hummel, Michael Badawi, Tomáš Bučko, Sébastien Lebègue, Andreas Grüneis, Dario Rocca

Density functional theory is the workhorse of materials simulations. Unfortunately, the quality of results often varies depending on the specific choice of the exchange-correlation functional, and this significantly limits the predictive power of thi

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::34096b6a0758b26c99b10edf3e71a70a
https://doi.org/10.26434/chemrxiv-2023-mvsxn

Anisotropic Excitons Reveal Local Spin Chain Directions in a van der Waals Antiferromagnet

Autor: Dong Seob Kim, Di Huang, Chunhao Guo, Kejun Li, Dario Rocca, Frank Y. Gao, Jeongheon Choe, David Lujan, Ting‐Hsuan Wu, Kung‐Hsuan Lin, Edoardo Baldini, Li Yang, Shivani Sharma, Raju Kalaivanan, Raman Sankar, Shang‐Fan Lee, Yuan Ping, Xiaoqin Li

Publikováno v: Advanced Materials. 35

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::84bdcdc13ca2da4d7b0853c8f396dd12
https://doi.org/10.1002/adma.202206585

Structure and Energetics of Dye-Sensitized NiO Interfaces in Water from Ab Initio MD and Large-Scale GW Calculations

Autor: Simone Piccinin, Dario Rocca, Alekos Segalina, Mariachiara Pastore, Sébastien Lebègue

Publikováno v: Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, American Chemical Society, 2021, 17 (8), pp.5225-5238. ⟨10.1021/acs.jctc.1c00354⟩

International audience; The energy-level alignment across solvated molecule/semiconductor interfaces is a crucial property for the correct functioning of dye-sensitized photoelectrodes, where, following the absorption of solar light, a cascade of int

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::aa233df07cbdd9a9c916813d4b27e6a5
https://doi.org/10.1021/acs.jctc.1c00354