In this work we analyze the properties of the exchange-correlation potential in the Kohn-
Sham form of density-functional theory, which leads to requirements for approximate …

In the 1970s, Density Functional Theory (DFT) was borrowed from physics and adapted to
chemistry by a handful of visionaries. Now chemical DFT is a diverse and rapidly growing …

Response calculations in the framework of time-dependent density-functional theory
(TDDFT) have by now been shown to surpass time-dependent Hartree-Fock (TDHF) …

Short-range repulsion within intermolecular force fields is conventionally described by either
Lennard-Jones (A/r 12) or Born–Mayer (A exp (− Br)) forms. Despite their widespread use …

The Kohn-Sham potential vs of an N-electron system and the potential Veff of the Euler-
Lagrange equation for the square root of the electron density are expressed as the sum of …

A new method based on linear response theory is proposed for the determination of the
Kohn-Sham potential corresponding to a given electron density. The method is very precise …

The problem of deducing the effective single-particle potential of density-functional theory is
addressed. A systematic approach is introduced based on the reduction of the system of N …

The conjecture by Collins that the correlation energy E corr is proportional to the information
entropy as defined by Jaynes is examined. We present numerical evidence supporting this …

A universal power law governing the accuracy of wave function-based electronic structure
calculations is derived from first principles. The resulting expression Δ E (N, N) N≳ 1 9 π 2 g …

The construction of the dipole oscillator strength distribution (DOSD) from theoretical and
experimental photoabsorption cross sections combined with constraints provided by the …