26 citations · 72 across the 6 of their papers we have counts for
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Lower bounds on par with upper bounds for few-electron atomic energies
Miklos Ronto, Peter Jeszenszki, Edit Mátyus +1
The development of computational resources has made it possible to determine upper bounds for atomic and molecular energies with high precision. Yet, error bounds to the computed e…
CHF revisited: Full-dimensional ab initio potential energy surface and variational vibrational states
Dóra Papp, Viktor Tajti, Gustavo Avila +2
The automated development of a new ab initio full-dimensional potential energy surface (PES) is reported for the CHF complex using the ROBOSURFER program package. The…
Exact quantum dynamics developments for floppy molecular systems and complexes
Edit Mátyus, Alberto Martín Santa Daría, Gustavo Avila
Molecular rotation, vibration, internal rotation, isomerization, tunneling, intermolecular dynamics of weakly and strongly interacting systems, intra-to-inter-molecular energy tran…
Variational versus perturbative relativistic energies for small and light atomic and molecular systems
Dávid Ferenc, Péter Jeszenszki, Edit Mátyus
Variational and perturbative relativistic energies are computed and compared for two-electron atoms and molecules with low nuclear charge numbers. In general, good agreement of the…
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.…
Electric Transition Dipole Moment in pre-Born-Oppenheimer Molecular Structure Theory
Benjamin Simmen, Edit Matyus, Markus Reiher
This paper presents the calculation of the electric transition dipole moment in a pre-Born-Oppenheimer framework. Electrons and nuclei are treated equally in terms of the parametri…