Articles you may be interested in Ab initio molecular dynamics study of water at constant pressure using converged basis sets and empirical dispersion corrections Interaction optimized basis sets for correlated ab initio calculations on the water dimer Ab initio calculation of the interaction potential for the krypton dimer: The use of bond function basis sets Efficient elimination of basis set...

We apply a numerical basis-state method to determine the electric susceptibility of atomic hydrogen via calculations of the terms of the perturbative power series expansion up to eleventh order as well as from ab initio calculations of the field-induced polarization. The results of the perturbative calculations indicate that the applicability of the power series expansion is limited to intensit...

In the past five years enormous progress has been made in the ab initio calculations of the optical response of electrons in semiconductors. The calculations include the Coulomb interaction between the excited electron and the hole left behind, as well as local field effects. However, they are performed under the assumption that the atoms occupy fixed equilibrium positions and do not include ef...

Two important pieces of nuclear structure are many-body collective deformations and single-particle spin-orbit splitting. The former can be well-described microscopically by simple SU(3) irreps, but the latter mixes SU(3) irreps, which presents a challenge for large-scale, ab initio calculations on fast modern computers. Nonetheless, SU(3)-like phenomenology remains even in the face of strong m...