Quantum computers are promising for simulations of chemical and physical systems, but the
limited capabilities of today's quantum processors permit only small, and often approximate …

We extend our density matrix embedding theory (DMET)[Phys. Rev. Lett. 2012, 109, 186404]
from lattice models to the full chemical Hamiltonian. DMET allows the many-body …

This Perspective presents a survey of several issues in ab initio valence bond (VB) theory
with a primary focus on recent advances made by the **amen VB group, including a brief …

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 …

We propose an approach to the electronic structure problem based on noninteracting
electron pairs that has similar computational cost to conventional methods based on …

Coupled cluster theory with single and double excitations accurately describes weak
electron correlation but is known to fail in cases of strong static correlation. Fascinatingly …

We derive and implement symmetry-projected Hartree-Fock-Bogoliubov (HFB) equations
and apply them to the molecular electronic structure problem. All symmetries (particle …

For variational algorithms on the near term quantum computing hardware, it is highly
desirable to use very accurate ansatze with low implementation cost. Recent studies have …

Doubly occupied configuration interaction (DOCI) with optimized orbitals often accurately
describes strong correlations while working in a Hilbert space much smaller than that …

Hierarchy configuration interaction (hCI) has recently been introduced as an alternative
configuration interaction (CI) route combining excitation degree and seniority number and …