Recent advances in reduced density matrix functional theory (RDMFT) and linear response
time-dependent reduced density matrix functional theory (TD-RDMFT) are reviewed. In …

Real-space grids are a powerful alternative for the simulation of electronic systems. One of
the main advantages of the approach is the flexibility and simplicity of working directly in real …

In recent years, Natural Orbital Functional (NOF) theory has gained increasing significance
in quantum chemistry, successfully addressing one of the field's most challenging problems …

The central quantity of density functional theory is the so-called exchange–correlation
functional. This quantity encompasses all non-trivial many-body effects of the ground-state …

The current work presents a natural orbital functional (NOF) for electronic systems with any
spin value independent of the external potential being considered, that is, a global NOF …

Reduced density matrix functional theory (RDMFT), a promising direction in the problem of
describing strongly correlated systems, is currently limited by its explicit dependence on …

The cumulant expansion gives rise to an useful decomposition of the two‐matrix in which the
pair correlated matrix (cumulant) is disconnected from the antisymmetric product of the one …

An exchange-correlation energy functional involving fractional power of the one-body
reduced density matrix [S. Sharma, JK Dewhurst, NN Lathiotakis, and EKU Gross, Phys …

A recently proposed series of corrections to the earliest J K-only functionals has
considerably improved the prospects of density matrix functional theory (DMFT). Still, the …

A challenging task in natural orbital functional theory is to find an efficient procedure for
doing orbital optimization. Procedures based on diagonalization techniques have confirmed …