A well‐defined notion of chemical compound space (CCS) is essential for gaining rigorous
control of properties through variation of elemental composition and atomic configurations …

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 …

We argue that any general mathematical measure of density error, no matter how
reasonable, is too arbitrary to be of universal use. However, the energy functional itself …

The Perdew-Zunger self-interaction correction cures many common problems associated
with semilocal density functionals, but suffers from a size-extensivity problem when Kohn …

We have studied the photolysis of tin clusters of the type [(RSn) 12 O 14 (OH) 6] X 2 using
extreme ultraviolet (EUV, 13.5 nm) light, and developed these clusters into novel high …

A meta-generalized gradient approximation (meta-GGA) exchange functional, based only on
the Pauli kinetic enhancement factor, is proposed for quantum chemistry and solid-state …

We present a new class of noninteracting kinetic energy (KE) functionals, derived from the
semiclassical-atom theory. These functionals are constructed using the link between …

A semilocal exchange-correlation functional is proposed with the efficient prediction of the
solid-state band gap. The underlying construction of the exchange functional is based on the …

We assess several generalized gradient approximations (GGAs) and Laplacian-level meta-
GGAs (LL-MGGA) kinetic energy (KE) functionals for orbital-free density functional theory …

We explore a variety of unsolved problems in density functional theory, where
mathematicians might prove useful. We give the background and context of the different …