22 citations · 67 across the 4 of their papers we have counts for
4 papers · 1 filter
Variational vibrational states of HCOOH
Alberto Martín Santa Daría, Gustavo Avila, Edit Mátyus
Vibrational states of the formic acid molecule are converged using the GENIUSH-Smolyak approach and the potential energy surface taken from [D. Tew and W. Mizukami, J. Phys. Chem.…
Vibronic mass computation for the -- manifold of molecular hydrogen
Edit Mátyus, Dávid Ferenc
A variational procedure is described for the computation of the non-adiabatic mass-correction tensor applicable for multi-dimensional electronic manifolds. The 30-year-old computat…
On the Breit interaction in an explicitly correlated variational Dirac-Coulomb framework
Dávid Ferenc, Péter Jeszenszki, Edit Mátyus
The Breit interaction is implemented in the no-pair variational Dirac-Coulomb (DC) framework using an explicitly correlated Gaussian basis reported in the previous paper [Paper I:…
Variational Dirac-Coulomb explicitly correlated computations for atoms and molecules
Péter Jeszenszki, Dávid Ferenc, Edit Mátyus
The Dirac-Coulomb equation with positive-energy projection is solved using explicitly correlated Gaussian functions. The algorithm and computational procedure aims for a parts-per-…