32 citations · 100 across the 7 of their papers we have counts for
6 papers · 1 filter
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)…
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…