We present a review of the Unitary Coupled Cluster (UCC) ansatz and related ansätze
which are used to variationally solve the electronic structure problem on quantum …

The Crystal program for quantum-mechanical simulations of materials has been bridging the
realm of molecular quantum chemistry to the realm of solid state physics for many years …

Spectroscopic techniques can probe molecular systems non-invasively and investigate their
structure, properties and dynamics in different environments and physico-chemical …

In the past two decades, the density matrix renormalization group (DMRG) has emerged as
an innovative new method in quantum chemistry relying on a theoretical framework very …

The past decade has witnessed an increasing interaction between experiment and theory in
the field of molecular spectroscopy. On the computational side, ongoing developments of …

Molecular clusters are ubiquitous constituents of the ambient atmosphere, that can grow into
larger sizes forming new aerosol particles. The formation and growth of small clusters into …

Recent years have witnessed an increasing interest in time‐dependent coupled‐cluster
(TDCC) theory for simulating laser‐driven electronic dynamics in atoms and molecules, and …

In this article, we review state-of-the-art methods for computing vibrational energies of
polyatomic molecules using quantum mechanical, variationally-based approaches. We …

In this Perspective, we discuss recent advances made to evaluate from first-principles the
excited-state decay rate constants of organic fluorophores, focusing on the so-called static …

We introduce a framework for the calculation of ground and excited state energies of
bosonic systems suitable for near-term quantum devices and apply it to molecular …