Transition metal-catalysed C–H activation has emerged as an increasingly powerful platform
for molecular syntheses, enabling applications to natural product syntheses, late-stage …

Practical challenges in simulating quantum systems on classical computers have been
widely recognized in the quantum physics and quantum chemistry communities over the …

In the past 30 years, Kohn–Sham density functional theory has emerged as the most popular
electronic structure method in computational chemistry. To assess the ever-increasing …

Density functional theory (DFT) is an incredible success story. The low computational cost,
combined with useful (but not yet chemical) accuracy, has made DFT a standard technique …

Advances in theory and algorithms for electronic structure calculations must be incorporated
into program packages to enable them to become routinely used by the broader chemical …

In little more than 20 years, the number of applications of the density functional (DF)
formalism in chemistry and materials science has grown in an astonishing fashion. The …

Time-dependent density-functional theory (TDDFT) describes the quantum dynamics of
interacting electronic many-body systems formally exactly and in a practical and efficient …

In this paper, the performance of more than 40 popular or recently developed density
functionals is assessed for the calculation of 463 vertical excitation energies against the …

This book emerged from a course on density functional theory (DFT), first given at the
University of Munich more than a decade ago. The course was based on the classic texts by …

Excitation gaps are of considerable significance in electronic structure theory. Two different
gaps are of particular interest. The fundamental gap is defined by charged excitations, as the …