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 …
Five lowest states of the Be atom calculated with a finite-nuclear-mass approach and with relativistic and QED corrections
We have performed very accurate quantum mechanical calculations of the five lowest S
states of the beryllium atom. In the nonrelativistic part of the calculations we used the …
states of the beryllium atom. In the nonrelativistic part of the calculations we used the …
[HTML][HTML] Laser-induced dynamic alignment of the HD molecule without the Born–Oppenheimer approximation
L Adamowicz, S Kvaal, C Lasser… - The Journal of Chemical …, 2022 - pubs.aip.org
Laser-induced molecular alignment is well understood within the framework of the Born–
Oppenheimer (BO) approximation. Without the BO approximation, however, the concept of …
Oppenheimer (BO) approximation. Without the BO approximation, however, the concept of …
Oscillator strengths and interstate transition energies involving 2S and 2P states of the Li atom
We report high accuracy calculations of the ground and excited doublet S and P states of
lithium atom. Overall, 24 states corresponding to dominant electronic configurations 1 s 2 ns …
lithium atom. Overall, 24 states corresponding to dominant electronic configurations 1 s 2 ns …
Ground state of Li and using explicitly correlated functions
We compare the explicitly correlated Hylleraas and exponential basis sets in the evaluations
of ground state of Li and Be+. Calculations with Hylleraas functions are numerically stable …
of ground state of Li and Be+. Calculations with Hylleraas functions are numerically stable …
Hylleraas-configuration-interaction analysis of the low-lying states in the three-electron Li atom and Be ion
MB Ruiz, JT Margraf, AM Frolov - Physical Review A—Atomic, Molecular, and …, 2013 - APS
The total energies of 28 bound S, P, D, F, G, H, and I states in the three-electron Li atom and
Be+ ion, respectively, are determined with the use of the configuration interaction (CI) with …
Be+ ion, respectively, are determined with the use of the configuration interaction (CI) with …
Isotope shifts of the three lowest S1 states of the B+ ion calculated with a finite-nuclear-mass approach and with relativistic and quantum electrodynamics corrections
We present very accurate quantum mechanical calculations of the three lowest S-states [1 s
2 2 s 2 (S 1 0), 1 s 2 2 p 2 (S 1 0), and 1 s 2 2 s 3 s (S 1 0)] of the two stable isotopes of …
2 2 s 2 (S 1 0), 1 s 2 2 p 2 (S 1 0), and 1 s 2 2 s 3 s (S 1 0)] of the two stable isotopes of …
Algorithm for quantum-mechanical finite-nuclear-mass variational calculations of atoms with two electrons using all-electron explicitly correlated Gaussian basis …
A new algorithm for calculating the Hamiltonian matrix elements with all-electron explicitly
correlated Gaussian functions for quantum-mechanical calculations of atoms with two p …
correlated Gaussian functions for quantum-mechanical calculations of atoms with two p …
Lower Rydberg states of the lithium atom: Finite-nuclear-mass calculations with explicitly correlated Gaussian functions
Very accurate variational nonrelativistic calculations are performed for the five lowest
Rydberg 2 D states (1 s 2 nd 1, n= 3,…, 7) of the lithium atom (Li 7). The finite-nuclear-mass …
Rydberg 2 D states (1 s 2 nd 1, n= 3,…, 7) of the lithium atom (Li 7). The finite-nuclear-mass …