One of the central challenges of computational molecular investigation is the solution of the
time-independent, nonrelativistic BornÀ Oppenheimer electronic Schrödinger equation. For …

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 …

We present results of high-precision calculations for a boron atom's properties using wave
functions expanded in the explicitly correlated Gaussian basis. We demonstrate that the well …

A general computational scheme for the (nonrelativistic) Bethe logarithm is developed,
opening the route to “routine” evaluation of the leading-order quantum electrodynamics …

Benchmark calculations of the total and transition energies of the four lowest S 1 states of
the beryllium atom are performed. The computational approach is based on variational …

In the free complement (FC)-local Schrödinger equation (LSE) theory for solving the
Schrödinger equation, we need an efficient sampling methodology in the LSE step. We …

We calculate the isotope shift of 2 1 P 0− 2 1 S 0, 3 1 S 0− 2 1 S 0 transitions and of the 2 1 S
0 ionization potential in the four-electron beryllium atom. The achieved precision is high …

This work is an ab initio study of the 2 p 3 4 S 3/2 o, and 2 D 3/2, 5/2 o states of C-and 2 p 2 3
P 0, 1, 2, 1 D 2, and 1 S 0 states of neutral carbon. We use the multiconfiguration Hartree …

In this work, we present a series of benchmark variational calculations for the ground and 19
lowest bound excited singlet S and P states of the beryllium atom. The nonrelativistic wave …