Understanding the properties of electronically excited states is a challenging task that
becomes increasingly important for numerous applications in chemistry, molecular physics …

We present NECI, a state-of-the-art implementation of the Full Configuration Interaction
Quantum Monte Carlo (FCIQMC) algorithm, a method based on a stochastic application of …

We present a new second order complete active space self-consistent field implementation
to converge wavefunctions for both large active spaces and large atomic orbital (AO) bases …

We propose a new approach to the determination of accurate electronic energies that are
equivalent to the results of high-level coupled-cluster (CC) calculations. The approach is …

The multiconfigurational self-consistent field theory is considered the standard starting point
for almost all multireference approaches required for strongly correlated molecular …

We present a Perspective on what the future holds for full configuration interaction (FCI)
theory, with an emphasis on conceptual rather than technical details. Upon revisiting the …

We expand upon the recent semi-stochastic adaptation to full configuration interaction
quantum Monte Carlo (FCIQMC). We present an alternate method for generating the …

For many decades, quantum chemical method development has been dominated by
algorithms which involve increasingly complex series of tensor contractions over one …

Properties that are necessarily formulated within pure (symmetric) expectation values are
difficult to calculate for projector quantum Monte Carlo approaches, but are critical in order to …

We present a new approach to calculate excited states with the full configuration interaction
quantum Monte Carlo (FCIQMC) method. The approach uses a Gram-Schmidt procedure …