Eduardo
@proupin72.bsky.social
Citizen of the United Federation of Planets.
Reposted by Eduardo
Yes, well - FHI-aims works. AFAIK our periodic hybrid DFT can reach systems that I haven't seen anywhere else pubs.aip.org/aip/jcp/arti... ... and in addition to much development (as always) we spent a lot of time on tutorials, webinars, etc. recently.
Efficient all-electron hybrid density functionals for atomistic simulations beyond 10 000 atoms
Hybrid density functional approximations (DFAs) offer compelling accuracy for ab initio electronic-structure simulations of molecules, nanosystems, and bulk mat
pubs.aip.org
February 5, 2025 at 4:41 AM
Yes, well - FHI-aims works. AFAIK our periodic hybrid DFT can reach systems that I haven't seen anywhere else pubs.aip.org/aip/jcp/arti... ... and in addition to much development (as always) we spent a lot of time on tutorials, webinars, etc. recently.
Reposted by Eduardo
My confidence in static models of hybrid #perovskites has decayed over time. Eduardo Menéndez-Proupin & team used our trajectories from machine learning force fields to perform some very nice dynamic H bonding analysis. #OpenAccess in #JPCC! #CompChem #ChemSky pubs.acs.org/doi/10.1021/...
December 12, 2024 at 12:01 PM
My confidence in static models of hybrid #perovskites has decayed over time. Eduardo Menéndez-Proupin & team used our trajectories from machine learning force fields to perform some very nice dynamic H bonding analysis. #OpenAccess in #JPCC! #CompChem #ChemSky pubs.acs.org/doi/10.1021/...
Afortunados corriendo por Triana con sus meniscos intactos.
January 26, 2025 at 9:42 AM
Afortunados corriendo por Triana con sus meniscos intactos.