Quantum computers have emerged as a promising platform to simulate strong electron
correlation that is crucial to catalysis and photochemistry. However, owing to the choice of a …

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

To avoid the scaling of the number of qubits with the size of the basis set, one can divide the
molecular space into active and inactive regions, which is also known as complete active …

Conical intersections (CIs) are pivotal in many photochemical processes. Traditional
quantum chemistry methods, such as the state-average multiconfigurational methods, face …

In this work, we integrate the variational quantum eigensolver (VQE) with the adiabatic
connection (AC) method for efficient simulations of chemical problems on near-term …

Linear response (LR) theory is a powerful tool in classic quantum chemistry crucial to
understanding photoinduced processes in chemistry and biology. However, performing …

In recent years, there has been tremendous progress in the development of quantum
computing hardware, algorithms and services leading to the expectation that in the near …

Adaptive variational quantum algorithms arguably offer the best prospects for quantum
advantage in the NISQ era. Since the inception of the first such algorithm, ADAPT-VQE …

We formulate and implement the Variational Quantum Eigensolver Self Consistent Field
(VQE-SCF) algorithm in combination with polarizable embedding (PE), thereby extending …

The near-term utility of quantum computers is hindered by hardware constraints in the form
of noise. One path to achieving noise resilience in hybrid quantum algorithms is to decrease …