Interest in molecular crystals has grown thanks to their relevance to pharmaceuticals,
organic semiconductor materials, foods, and many other applications. Electronic structure …

The workhorse method of computational materials science is undeniably the density
functional theory (DFT) in the Kohn-Sham framework of approximate exchange and …

We present the GW 100 set. GW 100 is a benchmark set of the ionization potentials and
electron affinities of 100 molecules computed with the GW method using three independent …

Reliable prediction of the polymorphic energy landscape of a molecular crystal would yield
profound insight into drug development in terms of the existence and likelihood of late …

Hybrid density functional approximations (DFAs) offer compelling accuracy for ab initio
electronic-structure simulations of molecules, nanosystems, and bulk materials, addressing …

We quantify the accuracy of different non-self-consistent and self-consistent spin-orbit
coupling (SOC) treatments in Kohn-Sham and hybrid density functional theory by providing …

Hybrid density functional calculations are essential for accurate description of electronic
structure, yet their widespread use is restricted by the substantial computational cost. Here …

For a class of 2D hybrid organic-inorganic perovskite semiconductors based on π-
conjugated organic cations, we predict quantitatively how varying the organic and inorganic …

In recent years, Cu2ZnSn (S, Se) 4 (CZTSSe) materials have enabled important progress in
associated thin‐film photovoltaic (PV) technology, while avoiding scarce and/or toxic metals; …

Chalcogenides such as CdTe, Cu (In, Ga)(S, Se) 2 (CIGSSe), and Cu2ZnSn (S, Se) 4
(CZTSSe) have enabled remarkable advances in thin-film photovoltaic performance, but …