Theory and application of explicitly correlated Gaussians
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 …
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
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 …
to accurately account for the interaction between the electrons in an atom or a molecule …
Quantum electrodynamics effects in rovibrational spectra of molecular hydrogen
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 …
state are calculated with high accuracy by including relativistic and quantum …
Theoretical determination of the dissociation energy of molecular hydrogen
The dissociation energy of molecular hydrogen is determined theoretically with a careful
estimation of error bars by including nonadiabatic, relativistic, and quantum electrodynamics …
estimation of error bars by including nonadiabatic, relativistic, and quantum electrodynamics …
Complete Lamb shift of helium triplet states
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 …
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
Recent advances regarding the interplay between ab initio calculations and metrology are
reviewed, with particular emphasis on gas-based techniques used for temperature and …
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 …
theory of matter, possibly beyond the Standard Model. Most of the atomic and molecular …
Testing fundamental interactions on the helium atom
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 …
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
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 …
Yerokhin, and Pachucki [Phys. Rev. A 103, 042809 (2021) PLRAAN 2469-9926 …
Theoretical energies of low-lying states of light helium-like ions
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 …
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 …