Doubly hybrid (DH) functionals have emerged as a new class of density functional
approximations (DFAs), which not only have a nonlocal orbital‐dependent component in the …

Since its formal introduction, density functional theory has achieved many successes in the
fields of molecular and solid-state chemistry. According to its central theorems, the ground …

We propose a one-electron self-interaction-free correlation energy functional compatible
with the order-of-limit problem-free Tao–Mo (TM) semilocal functional (regTM)[J. Tao and Y …

The attraction density functional theory (DFT) has for electronic structure theory is that it is
easier to do computationally than ab initio, correlated wavefunction methods, due to its …

A method for calculating the Kohn-Sham exchange-correlation potential v XC (r) from a
given electronic wave function is devised and implemented. It requires on input one-and two …

Density functional theory (DFT) results are mistrusted at times due to the presence of an
unknown exchange correlation functional, with no practical way to guarantee convergence …

We show that accurate exchange–correlation hybrid functionals give very physically
optimized effective-correlation potentials, capable of correctly describing the quantum …

Adiabatic connection models (ACMs), which interpolate between the limits of weak and
strong interaction, are powerful tools to build accurate exchange–correlation functionals. If …

Accurate exchange–correlation (XC) potentials for three-dimensional systems─ via solution
of the inverse density functional theory (DFT) problem─ are now available to test the quality …

Semiclassical neutral atom theory is an important constraint of the state-of-the-art
development of exchange-correlation functionals for solid-state physics. Based on this …