arXiv Machine Learning By Rub\'en Dar\'io Guerrero

Density-Functional Excited-State Gradients and Nonadiabatic Couplings on a Consumer GPU from a Contraction-DAG

Read the original on arXiv Machine Learning →

arXiv:2608. 06536v1 Announce Type: cross Abstract: Nonadiabatic dynamics needs an excited-state gradient and an interstate nonadiabatic coupling matrix element (NACME) at every nuclear geometry, and a double-hybrid functional's accuracy has been unavailable for the coupling.

Summary generated by The Flow from the publisher's feed. The full article lives at arXiv Machine Learning.

arXiv Machine Learning
Jun 4

Derivative Informed Learning of Exchange-Correlation Functionals

arXiv:2606. 04279v1 Announce Type: new Abstract: Machine-learned (ML) exchange-correlation (XC) functionals aim to replace human-designed density functional approximations by learning directly from reference data, but they still do not consistently outperform traditional $\mathcal{O}(N^4)$-scaling hybrid functionals.

By Eike S. Eberhard, Luca A. Thiede, Abdul Aldossary, Andreas Burger, Nicholas Gao, Vignesh Bhethanabotla, Al\'an Aspuru-Guzik, Stephan G\"unnemann
arXiv Machine Learning
1d ago

When do machine-learned exchange-correlation improvements inherit into density-functional tight binding?

arXiv:2608. 14875v1 Announce Type: cross Abstract: Machine-learned exchange-correlation functionals correct band gaps at near-semilocal cost, while density-functional tight binding reaches the $10^3$-$10^6$-atom regime; combining them assumes that a better parent yields a better parameterization, but we show it does not.

By Can Polat, Mustafa Kurban, Erchin Serpedin, Hasan Kurban