We present calculations of both the ground-and excited-state energies of spin defects in
solids carried out on a quantum computer, using a hybrid classical-quantum protocol. We …

Quantum chemistry simulations offer a cost-effective way to computationally design BODIPY
photosensitizers. However, accurate predictions of excitation energies pose a challenge for …

We propose a computational protocol for quantum simulations of fermionic Hamiltonians on
a quantum computer, enabling calculations on spin defect systems which were previously …

Near-term quantum devices promise to revolutionize quantum chemistry, but simulations
using the current noisy intermediate-scale quantum (NISQ) devices are not practical due to …

A major difficulty in quantum simulation is the adequate treatment of a large collection of
entangled particles, synonymous with electron correlation in electronic structure theory, with …

An efficient implementation of the quadratic unitary coupled-cluster singles and doubles
(qUCCSD) scheme for calculations of electronic ground and excited states using an …

We present a four-component relativistic unitary coupled cluster method for atoms and
molecules. We have used commutator-based non-perturbative approximation using the …

Quantum chemistry simulations offer a cost-effective way for computational design of
BODIPY photosensitizers with potential use in photodynamic therapy (PDT). However …

This article summarizes recent updates to the p $^\dagger $ q package, which is a C++
accelerated Python library for generating equations and computer code corresponding to …

We present a four-component relativistic unitary coupled cluster method for molecules. We
have used commutator-based non-perturbative approximation using the''Bernoulli …