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 …
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 …
E Mátyus - Molecular Physics, 2019 - Taylor & Francis
ABSTRACT In pre-Born–Oppenheimer (pre-BO) theory a molecule is considered as a quantum system as a whole, including the electrons and the atomic nuclei on the same …
The assumptions underpinning the adiabatic Born–Oppenheimer (BO) approximation are broken for molecules interacting with attosecond laser pulses, which generate complicated …
Benchmark variational calculations of the lowest ten Rydberg S 2 states of two stable isotopes of the boron atom (B 10 and B 11) are reported. The nonrelativistic wave functions …
Studying chemical reactions at very low temperatures is of importance for the understanding of fundamental physical and chemical processes. At very low energies, collisions are …
We report absolute frequency measurements on the three excited-state transitions connecting the 2 p 2 (3 P) 3 s 2 P 1/2, 3/2 and 2 p 2 (3 P) 3 p 2 D 3/2, 5/2∘ states in neutral N …
GMJ Barca, PF Loos - The Journal of chemical physics, 2017 - pubs.aip.org
We report the three main ingredients to calculate three-and four-electron integrals over Gaussian basis functions involving Gaussian geminal operators: fundamental integrals …
In this work we develop tools that enable the study of nonadiabatic effects with variational and diffusion Monte Carlo methods. We introduce a highly accurate wave-function ansatz for …