28 citations · 98 across the 5 of their papers we have counts for
12 papers · 1 filter
Fingerprint region of the formic acid dimer: variational vibrational computations in curvilinear coordinates
Alberto Martin Santa Daria, Gustavo Avila, Edit Matyus
Curvilinear kinetic energy models are developed for variational nuclear motion computations including the inter- and the low-frequency intra-molecular degrees of freedom of the for…
Full-dimensional (12D) variational vibrational states of CHF: interplay of anharmonicity and tunneling
Gustavo Avila, Edit Matyus
The complex of a methane molecule and a fluoride anion represents a 12-dimensional (12D), four-well vibrational problem with multiple large-amplitude motions, which has challenged…
H as a five-body problem described with explicitly correlated Gaussian basis sets
Andrea Muolo, Edit Mátyus, Markus Reiher
Various explicitly correlated Gaussian (ECG) basis sets are considered for the solution of the molecular Schrödinger equation with particular attention to the simplest polyatomic s…
Effective non-adiabatic Hamiltonians for the quantum nuclear motion over coupled electronic states
Edit Matyus, Stefan Teufel
The quantum mechanical motion of the atomic nuclei is considered over a single- or a multi-dimensional subspace of electronic states which is separated by a gap from the rest of th…
Non-adiabatic mass correction for excited states of molecular hydrogen: improvement for the outer-well term values
Dávid Ferenc, Edit Mátyus
The mass-correction function is evaluated for selected excited states of the hydrogen molecule within a single-state non-adiabatic treatment. Its qualitative features are studied u…
Towards breaking the curse of dimensionality in (ro)vibrational computations of molecular systems with multiple large-amplitude motions
Gustavo Avila, Edit Matyus
Methodological progress is reported in the challenging direction of a black-box-type variational solution of the (ro)vibrational Schrödinger equation applicable to floppy, polyatom…