Real-time electronic structure methods provide an unprecedented view of electron dynamics
and ultrafast spectroscopy on the atto-and femtosecond time scale with vast potential to yield …

This review explains the relationship between density functional theory and strongly
correlated models using the simplest possible example, the two-site Hubbard model. The …

In the thirty-two years since the birth of the foundational theorems, time-dependent density
functional theory has had a tremendous impact on calculations of electronic spectra and …

The adiabatic approximation in time-dependent density functional theory (TDDFT) yields
reliable excitation spectra with great efficiency in many cases, but fundamentally fails for …

Time-dependent density functional theory continues to draw a large number of users in a
wide range of fields exploring myriad applications involving electronic spectra and …

λ Δ, Π matrix is described herein, and used to reconstruct the two-particle reduced density
matrix (2-RDM). Then, we have derived a natural orbital functional, the Piris Natural Orbital …

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

We investigate the ability of time-dependent density functional theory (TDDFT) to capture
attosecond valence electron dynamics resulting from sudden X-ray ionization of a core …

A fundamental property of a quantum system driven by an external field is that when the field
is turned off the positions of its response frequencies are independent of the time at which …

Describing the dynamics of nuclei in molecules requires a potential energy surface, which is
traditionally provided by the Born-Oppenheimer or adiabatic approximation. However, we …