Recent years have witnessed an increasing interest in time‐dependent coupled‐cluster
(TDCC) theory for simulating laser‐driven electronic dynamics in atoms and molecules, and …

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 …

The development of relativistic coupled‐cluster (CC) and equation‐of‐motion coupled‐
cluster (EOM‐CC) methods is reviewed. An emphasis is placed on recent efforts to improve …

Based on self-consistent field (SCF) atomic mean-field (amf) quantities, we present two
simple yet computationally efficient and numerically accurate matrix-algebraic approaches …

Photoinduced charge transfer (CT) excited states and their relaxation mechanisms can be
highly interdependent on the environment effects and the consequent changes in the …

We explore the framework of a real-time coupled cluster method with a focus on improving
its computational efficiency. Propagation of the wave function via the time-dependent …

The theoretical prediction of x-ray absorption spectra (XAS) has become commonplace in
electronic structure theory. The ability to better model and understand L-edge spectra is of …

We present a method to compute the many-body real-time Green's function using an
adaptive variational quantum dynamics simulation approach. The real-time Green's function …

Many-body excitations in X-ray photoemission spectra have been difficult to simulate from
first principles. We have recently developed a cumulant-based one-electron Green's function …

First principles theoretical modeling of out-of-equilibrium processes observed in attosecond
pump–probe transient absorption spectroscopy (TAS) triggering pure electron dynamics …