We describe our efforts of the past few years to create a large set of more than 500 highly
accurate vertical excitation energies of various natures (π→ π*, n→ π*, double excitation …

Quantum simulation of chemical systems is one of the most promising near-term
applications of quantum computers. The variational quantum eigensolver, a leading …

We introduce a unitary coupled-cluster (UCC) ansatz termed k-UpCCGSD that is based on a
family of sparse generalized doubles operators, which provides an affordable and …

We report on the findings of a blind challenge devoted to determining the frozen-core, full
configuration interaction (FCI) ground-state energy of the benzene molecule in a standard …

A series of methods (SDSCI, SDSPT2, iCI, iCIPT2, iCISCF (2), iVI, and iCAS) is introduced to
accurately describe strongly correlated systems of electrons. Born from the (restricted) static …

This paper presents in detail our fast semistochastic heat-bath configuration interaction
(SHCI) method for solving the many-body Schrödinger equation. We identify and eliminate …

Even when starting with very poor initial guess, the iterative configuration interaction (iCI)
approach [J. Chem. Theory Comput. 12, 1169 (2016)] for strongly correlated electrons can …

The full configuration interaction (FCI) method is only applicable to small molecules with few
electrons in moderate size basis sets. One of the main alternatives to obtain approximate …

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 …

Selected configuration interaction (SCI) methods have emerged as state-of-the-art
methodologies for achieving high accuracy and generating benchmark reference data for …