59 citations · 370 across the 19 of their papers we have counts for
19 papers
All-order relativistic computations for atoms and molecules using an explicitly correlated Gaussian basis
Péter Jeszenszki, Dávid Ferenc, Edit Mátyus
A variational solution procedure is reported for the many-particle no-pair Dirac-Coulomb-Breit Hamiltonian aiming at a parts-per-billion (ppb) convergence of the atomic and molecul…
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…
Orientational decoherence within molecules and emergence of the molecular shape
Edit Matyus, Patrick Cassam-Chenai
The question of classicality is addressed in relation with the shape of the nuclear skeleton of molecular systems. As the most natural environment, the electrons of the molecule ar…
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…