Acenes, consisting of linearly fused benzene rings, are an important fundamental class of
organic compounds with various applications. Hexacene is the largest acene that was …

The treatment of high‐dimensional problems such as the Schrödinger equation can be
approached by concepts of tensor product approximation. We present general techniques …

Graphene nanoribbons (GNRs)—narrow stripes of graphene—have emerged as promising
building blocks for nanoelectronic devices. Recent advances in bottom-up synthesis have …

Development of exponentially scaling methods has seen great progress in tackling larger
systems than previously thought possible. One such technique, full configuration interaction …

The ab-initio density matrix renormalization group (DMRG) is a tool that can be applied to a
wide variety of interesting problems in quantum chemistry. Here, we examine the density …

Emergence of π-magnetism in open-shell nanographenes has been theoretically predicted
decades ago but their experimental characterization was elusive due to the strong chemical …

We introduce a new procedure for iterative selection of determinant spaces capable of
describing highly correlated systems. This adaptive configuration interaction (ACI) …

During the past 15 years, the density matrix renormalization group (DMRG) has become
increasingly important for ab initio quantum chemistry. Its underlying wavefunction ansatz …

Recent advances in selected configuration interaction methods have made them competitive
with the most accurate techniques available and, hence, creating an increasingly powerful …

The complete active space self-consistent field (CASSCF) method is the principal approach
employed for studying strongly correlated systems. However, exact CASSCF can only be …