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 …

ADAPT-VQE is a robust algorithm for hybrid quantum-classical simulations of quantum
chemical systems on near-term quantum computers. While its iterative process …

It has recently been shown that the SOiCI approach [Zhang, N.; J. Phys.: Condens. Matter
2022, 34, 224007], in conjunction with the spin-separated exact two-component relativistic …

Electronic structure calculations of many‐electron systems should in principle treat
relativistic, correlation, and quantum electrodynamics (QED) effects simultaneously to a high …

We report ground-and excited-state dipole moments and oscillator strengths (computed in
different “gauges” or representations) of full configuration interaction (FCI) quality using the …

To enrich and enhance the diversity of the quest database of highly accurate excitation
energies [Véril, M.; et al. Wiley Interdiscip. Rev.: Comput. Mol. Sci. 2021, 11, e1517], we …

We reexamine ΔCCSD, a state-specific coupled-cluster (CC) with single and double
excitations (CCSD) approach that targets excited states through the utilization of non-Aufbau …

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 …

We present a quantum-classical hybrid algorithm for calculating the ground state and its
energy of the quantum many-body Hamiltonian by proposing an adaptive construction of a …