Molecular quantum chemistry has seen enormous progress in the last few decades thanks
to more advanced and sophisticated numerical techniques and computing power. Following …

Electronic structure calculations have been instrumental in providing many important
insights into a range of physical and chemical properties of various molecular and solid …

The rapidly growing interest in simulating condensed-phase materials using quantum
chemistry methods calls for a library of high-quality Gaussian basis sets suitable for periodic …

Revised versions of our published pob‐TZVP basis sets [Laun, J.; Vilela Oliveira, D. and
Bredow, T., J. Comput. Chem., 2018, 39 (19), 1285–1290] have been derived for periodic …

In this work, we report the benchmark binding energies of the seven complexes within the L7
data set, six host–guest complexes from the S12L data set, a C60 dimer, the DNA–ellipticine …

For molecules and solids containing heavy elements, accurate electronic-structure
calculations require accounting not only for electronic correlations but also for relativistic …

We demonstrate the use of the plane wave basis for all-electron electronic structure
calculations. The approach relies on the definition of an analytic, norm-conserving …

In this work, we developed and showcased the occ-RI-K algorithm to compute the exact
exchange contribution in density functional calculations of solids near the basis set limit …

Hybrid density functional theory (DFT) remains intractable for large periodic systems due to
the demanding computational cost of exact exchange. We apply the tensor hypercontraction …

Spin–orbit coupling induces a current density in the ground state, which consequently
requires a generalization for meta-generalized gradient approximations. That is, the …