The variational quantum eigensolver (or VQE), first developed by Peruzzo et al.(2014), has
received significant attention from the research community in recent years. It uses the …

This article summarizes technical advances contained in the fifth major release of the Q-
Chem quantum chemistry program package, covering developments since 2015. A …

Nonadiabatic effects are ubiquitous in photophysics and photochemistry, and therefore,
many theoretical developments have been made to properly describe them. Conical …

Polariton chemistry has attracted great attention as a potential route to modify chemical
structure, properties, and reactivity through strong interactions among molecular electronic …

We present a self-consistent field (SCF) approach within the adaptive derivative-assembled
problem-tailored ansatz variational quantum eigensolver (ADAPT-VQE) framework for …

We propose an effective quantum information-assisted complete active space optimization
scheme (QICAS). What sets QICAS apart from other correlation-based selection schemes is …

The character of the electronic structure of acenes has been the subject of longstanding
discussion. However, convincing experimental evidence of their open‐shell character has …

The selection of an adequate set of active orbitals for modeling strongly correlated electronic
states is difficult to automate because it is highly dependent on the states and molecule of …

Computational chemistry is an indispensable tool for understanding molecules and
predicting chemical properties. However, traditional computational methods face significant …

The analysis of a chemical reaction along the ground-state potential energy surface in
conjunction with an unknown spin state is challenging because electronic states must be …