TeraChem was born in 2008 with the goal of providing fast on‐the‐fly electronic structure
calculations to facilitate ab initio molecular dynamics studies of large biochemical systems …

In the past two decades, the density matrix renormalization group (DMRG) has emerged as
an innovative new method in quantum chemistry relying on a theoretical framework very …

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 …

Developed over the past decade, TeraChem is an electronic structure and ab initio
molecular dynamics software package designed from the ground up to leverage graphics …

The complete active space self-consistent field (CASSCF) method has seen broad adoption
due to its ability to describe the electronic structure of both the ground and excited states of …

Dynamical electronic-and vibrational-structure theories have received a growing interest in
the past few years due to their ability to simulate spectra recorded with ultrafast experimental …

This review focuses on recent developments in the field of nonadiabatic molecular dynamics
(NA-MD), with particular attention given to condensed-matter systems. NA-MD simulations …

In this work, we simulate the electron dynamics in molecular systems with the time-
dependent density matrix renormalization group (TD-DMRG) algorithm. We leverage the …

In this paper, we discuss extending the sub-system embedding sub-algebra coupled cluster
formalism and the double unitary coupled cluster (DUCC) ansatz to the time domain. An …

We demonstrate theoretically and numerically that laser-driven many-electron dynamics, as
described by bivariational time-dependent coupled-cluster (CC) theory, may be analyzed in …