In this paper, the history, present status, and future of density-functional theory (DFT) is
informally reviewed and discussed by 70 workers in the field, including molecular scientists …

Over the past two decades, following the early developments on maximally localized
Wannier functions, an ecosystem of electronic-structure simulation techniques and software …

Computational science has seen in the last decades a spectacular rise in the scope,
breadth, and depth of its efforts. Notwithstanding this prevalence and impact, it is often still …

Accurate computational predictions of band gaps are of practical importance to the modeling
and development of semiconductor technologies, such as (opto) electronic devices and …

We present a transparent and computationally efficient approach for the first-principles
calculation of Hubbard parameters from linear-response theory. This approach is based on …

The delocalization error of popular density functional approximations (DFAs) leads to
diversified problems in present-day density functional theory calculations. For achieving a …

We perform benchmark calculations of the Bethe–Salpeter vertical excitation energies for
the set of 28 molecules constituting the well-known Thiel's set, complemented by a series of …

The proper description of step structures in the exchange correlation potential, of charge
localization, and a reasonable prediction of band gaps have been long-standing, serious …

Electronic structure calculations based on density functional theory (DFT) have successfully
predicted numerous ground-state properties of a variety of molecules and materials …

It is known that the Kohn–Sham eigenvalues do not characterize experimental excitation
energies directly, and the band gap of a semiconductor is typically underestimated by local …