28 citations · 39 across the 2 of their papers we have counts for
5 papers
Performance of a black-box-type rovibrational method in comparison with a tailor-made approach: case study for the methane-water dimer
Alberto Martín Santa Daría, Gustavo Avila, Edit Mátyus
The present work intends to join and respond to the excellent and thoroughly documented rovibrational study of [X.-G. Wang and T. Carrington, Jr., J. Chem. Phys. 154, 124112 (2021)…
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…
Exact quantum dynamics background of dispersion interactions: case study for CHAr in full (12) dimensions
Gustavo Avila, Dóra Papp, Gábor Czakó +1
A full-dimensional \emph{ab initio} potential energy surface of spectroscopic quality is developed for the van-der-Waals complex of a methane molecule and an argon atom. Variationa…
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…
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…