28 citations · 139 across the 9 of their papers we have counts for
9 papers
Rovibrational computation of H with permutationally invariant Pekeris coordinates
Gustavo Avila, Edit Mátyus
The Pekeris coordinates provide a permutationally invariant set of coordinates for H. They are defined as linear combinations of the three internuclear distances that automat…
Vibrational infrared and Raman spectrum of HCOOH from variational computations
Gustavo Avila, Alberto Martín Santa Daría, Edit Mátyus
All vibrational energies of the (trans-, cis-, delocalized-) formic acid molecule are converged up to 4500 cm beyond the zero-point vibrational energy with the GENIUSH-Smoly…
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 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.…
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…