32 citations · 100 across the 7 of their papers we have counts for
7 papers
On the inclusion of cusp effects in expectation values with explicitly correlated Gaussians
Péter Jeszenszki, Robbie T. Ireland, Dávid Ferenc +1
This paper elaborates the integral transformation technique of [K. Pachucki, W. Cencek, and J. Komasa, J. Chem. Phys. 122, 184101 (2005)] and uses it for the case of the non-relati…
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)…
Non-adiabatic, Relativistic, and Leading-order QED Corrections for Rovibrational Intervals of He ()
Dávid Ferenc, Vladimir I. Korobov, Edit Mátyus
The rovibrational intervals of the He molecular ion in its ground electronic state are computed by including the non-adiabatic, relativistic, and lead…
Electrons as an environment for nuclei within molecules: a quantitative assessment of their contribution to a classical-like molecular structure
Patrick Cassam-Chenaï, Edit Mátyus
Molecular structure is often considered as emerging from the decoherence effect of the environment. Electrons are part of the environment of the nuclei in a molecule. In this work,…
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…
Precise computation of rovibronic resonances of molecular hydrogen: inner-well rotational states
Dávid Ferenc, Edit Mátyus
Selected states of the electronic manifold of the hydrogen molecule are computed as resonances of the four-body problem. Systematic improvement of the basis…
Relativistic Kinetic-Balance Condition for Explicitly Correlated Basis Functions
Benjamin Simmen, Edit Mátyus, Markus Reiher
This paper presents the derivation of a kinetic-balance condition for explicitly correlated basis functions employed in semi-classical relativistic calculations. Such a condition i…