Author

L. Mitas

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Preprint Sep 2026

A new generation of effective core potentials: Selected heavy 5d and 6p elements

We expand the correlation-consistent effective core potentials (ccECPs) library by developing semi-local pseudopotentials and matching basis sets by heavy-elements from $5d$ (Hf, Os, Hg) and $6p$ (Tl, Po, At, Rn) blocks. In order to accurately capture scalar relativistic effects, spin-orbit coupling, and electron-elect...

Omar Madany, L. Mitas · 0 citations

Preprint Sep 2026

Toward Predictive Hydride Bond Energetics with Neural-Network Wavefunctions

Accurate prediction of transition-metal hydride (TM-H) bond dissociation energies (BDEs) remains challenging because of strong electron correlation, relativistic effects, and nuclear quantum contributions. Here, we assess the performance of neural-network variational Monte Carlo (NN-VMC) based on the Psiformer ansatz f...

Aqsa Shaikh, L. Mitas, P. Ganesh et al. · 0 citations