Theory and application of explicitly correlated Gaussians

J Mitroy, S Bubin, W Horiuchi, Y Suzuki… - Reviews of modern …, 2013 - APS
The variational method complemented with the use of explicitly correlated Gaussian basis
functions is one of the most powerful approaches currently used for calculating the …

Born–Oppenheimer and non-Born–Oppenheimer, atomic and molecular calculations with explicitly correlated Gaussians

S Bubin, M Pavanello, WC Tung, KL Sharkey… - Chemical …, 2013 - ACS Publications
Since the early work of Hylleraas on the helium atom, 1 it has been common knowledge that,
to accurately account for the interaction between the electrons in an atom or a molecule …

Quantum electrodynamics effects in rovibrational spectra of molecular hydrogen

J Komasa, K Piszczatowski, G Łach… - Journal of chemical …, 2011 - ACS Publications
The dissociation energies from all rovibrational levels of H2 and D2 in the ground electronic
state are calculated with high accuracy by including relativistic and quantum …

Theoretical determination of the dissociation energy of molecular hydrogen

K Piszczatowski, G Łach, M Przybytek… - Journal of chemical …, 2009 - ACS Publications
The dissociation energy of molecular hydrogen is determined theoretically with a careful
estimation of error bars by including nonadiabatic, relativistic, and quantum electrodynamics …

Complete Lamb shift of helium triplet states

V Patkóš, VA Yerokhin, K Pachucki - Physical Review A, 2021 - APS
We have derived the complete formula for the α 7 m contribution to energy levels of an
arbitrary triplet state of the helium atom, performed numerical calculations for the 2 3 S and 2 …

[HTML][HTML] Ab initio calculation of fluid properties for precision metrology

G Garberoglio, C Gaiser, RM Gavioso… - Journal of Physical …, 2023 - pubs.aip.org
Recent advances regarding the interplay between ab initio calculations and metrology are
reviewed, with particular emphasis on gas-based techniques used for temperature and …

Bound-state relativistic quantum electrodynamics: a perspective for precision physics with atoms and molecules

Á Nonn, Á Margócsy, E Mátyus - Journal of Chemical Theory and …, 2024 - ACS Publications
Precision physics aims to use atoms and molecules to test and develop the fundamental
theory of matter, possibly beyond the Standard Model. Most of the atomic and molecular …

Testing fundamental interactions on the helium atom

K Pachucki, V Patkóš, VA Yerokhin - Physical Review A, 2017 - APS
We critically examine the current status of theoretical calculations of the energies, the fine
structure, and the isotope shift of the lowest-lying states of helium, searching for unresolved …

Ionization Energy of the Metastable State of from Rydberg-Series Extrapolation

G Clausen, P Jansen, S Scheidegger, JA Agner… - Physical Review Letters, 2021 - APS
In a recent breakthrough in first-principles calculations of two-electron systems, Patkóś,
Yerokhin, and Pachucki [Phys. Rev. A 103, 042809 (2021) PLRAAN 2469-9926 …

Theoretical energies of low-lying states of light helium-like ions

VA Yerokhin, K Pachucki - Physical Review A—Atomic, Molecular, and Optical …, 2010 - APS
A rigorous quantum electrodynamical calculation is presented for energy levels of the 1 1 S,
2 1 S, 2 3 S, 2 1 P 1, and 2 3 P 0, 1, 2 states of helium-like ions with the nuclear charge Z …