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 …

Random-phase approximation (RPA) methods are rapidly emerging as cost-effective
validation tools for semilocal density functional computations. We present the theoretical …

ABSTRACT ABSTRACT As human improve their ability to fabricate materials, alloys have
evolved from simple to complex compositions, and accordingly with improving functions and …

Density-corrected density functional theory (DC-DFT) is enjoying substantial success in
improving semilocal DFT calculations in a wide variety of chemical problems. This paper …

The past years since the publication of our review on subsystem density‐functional theory
(sDFT)(WIREs Comput Mol Sci. 2014, 4: 325–362) have witnessed a rapid development and …

The quest for accurate exchange-correlation functionals has long remained a grand
challenge in density functional theory (DFT), as it describes the many-electron quantum …

Inverse Kohn–Sham (iKS) methods are needed to fully understand the one-to-one map**
between densities and potentials on which density functional theory is based. They can …

Kohn–Sham (KS) inversion, that is, the finding of the exact KS potential for a given density, is
difficult in localized basis sets. We study the precision and reliability of several inversion …

From the most fundamental to the most practical side of density functional theory (DFT),
Kohn–Sham inversions (iKS) can contribute to the development of functional approximations …

The conventional approaches to the inverse density functional theory problem typically
assume nondegeneracy of the Kohn–Sham (KS) eigenvalues, greatly hindering their use in …