We review the current state of reduced‐scaling electron correlation methods, particularly
coupled‐cluster theory for the simulation and prediction of molecular response properties …

We present a generalization of the variational principle that is compatible with any
Hamiltonian eigenstate that can be specified uniquely by a list of properties. This variational …

Quantum Monte Carlo (QMC) is a stochastic method that has been particularly successful for
ground-state electronic structure calculations but mostly unexplored for the computation of …

We study the dynamical density matrix renormalization group (DDMRG) and time-dependent
density matrix renormalization group (td-DMRG) algorithms in the ab initio context to …

We reformulate the projected imaginary-time evolution of the full configuration interaction
quantum Monte Carlo method in terms of a Lagrangian minimization. This naturally leads to …

Due to their diverse nature, the faithful description of excited states within electronic structure
theory methods remains one of the grand challenges of modern theoretical chemistry …

We present a comparison between a number of recently introduced low-memory wave
function optimization methods for variational Monte Carlo in which we find that first and …

The computationally expensive evaluation and storage of high-rank reduced density
matrices (RDMs) has been the bottleneck in the calculation of dynamic correlation for …

We present a new geminal product wave function Ansatz where the geminals are not
constrained to be strongly orthogonal or to be of seniority-zero. Instead, we introduce …

We present a new method for modeling electronically excited states that overcomes a key
failing of linear response theory by allowing the underlying ground state ansatz to relax in …