Based on the work of Gritsenko et al.(GLLB)[Phys. Rev. A 51, 1944 (1995) PLRAAN 1050-
2947 10.1103/PhysRevA. 51.1944], the method of Kuisma et al.[Phys. Rev. B 82, 115106 …

Variational ab-initio methods in quantum chemistry stand out among other methods in
providing direct access to the wave function. This allows in principle straightforward …

We investigate the performance of beyond-GW approaches in many-body perturbation
theory by addressing atoms described within the spherical approximation via a dedicated …

We describe a practical algorithm for constructing the Kohn–Sham exchange-correlation
potential corresponding to a given second-order reduced density matrix. Unlike …

The Kohn-Sham (KS) system is an auxiliary system whose effective potential is unknown in
most cases. It is in principle determined by the ground-state density and it has been found …

Over time, many different theories and approaches have been developed to tackle the many-
body problem in quantum chemistry, condensed-matter physics, and nuclear physics. Here …

For a quantum-mechanical many-electron system, given a density, the Zhao–Morrison–Parr
method allows to compute the effective potential that yields precisely that density. In this …

We report on previously unnoticed features of the exact Hartree-exchange and correlation
potentials for atoms and ions treated via ensemble density functional theory, demonstrated …

Since the'30s the interatomic potential of the beryllium dimer Be $ _2 $ has been both an
experimental and a theoretical challenge. Calculating the ground-state correlation energy of …

A general penalty method is presented for the construction of the Kohn‐Sham system for a
given density through Levy's constrained search. The method uses a functional S [ρ] of one's …