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 …

High-precision results are presented for calculations of the nonrelativistic energies,
relativistic corrections, and quantum electrodynamic corrections for the 2 S 2, 2 P 2, and 3 S …

The relativistic nuclear recoil, higher-order interelectronic-interaction, and screened QED
corrections to the transition energies in Li-like ions are evaluated. The calculation of the …

Accurate results for nonrelativistic energy, relativistic, QED, and finite nuclear mass
corrections are obtained for 2 S 1∕ 2 1, 3 S 1∕ 2 1, and 2 P 1∕ 2 1 states of the Li atom …

A local Schrödinger equation (LSE) method is proposed for solving the Schrödinger
equation (SE) of general atoms and molecules without doing analytic integrations over the …

All-electron variational and diffusion quantum Monte Carlo calculations of the ground state
energies of the first row atoms (from Li to Ne) are reported. The authors use trial wave …

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 systematic QED treatment of the electron correlation is presented for ions along the lithium
isoelectronic sequence. We start with the zeroth-order approximation that accounts for a part …