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

We introduce several technical and analytical extensions to our recent state-averaged
orbital-optimized variational quantum eigensolver (SA-OO-VQE) algorithm (see Yalouz et al …

Computing excited-state properties of molecules and solids is considered one of the most
important near-term applications of quantum computers. While many of the current excited …

The ground and excited state calculations at key geometries, such as the Frank–Condon
(FC) and the conical intersection (CI) geometries, are essential for understanding …

We propose a quantum algorithm that diagonalizes a Hamiltonian by implementing an
ansatz that satisfies the generalized Rayleigh-Ritz variational principle. This algorithm uses …

Recent developments in quantum computing are highly promising, particularly in the realm
of quantum chemistry. Due to the noisy nature of currently available quantum hardware …

Calculating excited-state properties of molecules and solids is one of the main
computational challenges of modern electronic structure theory. By combining and …

Quantum computers promise to solve finite-temperature properties of quantum many-body
systems, which is generally challenging for classical computers due to high computational …

There has been an increasing research focus on quantum algorithms for condensed matter
systems recently, with a particular emphasis on calculating energy band structures. Here, we …

The well-known 3-bit Hermitian gate (a Toffoli gate) has been implemented using Clifford+ T
circuits. Compared with the Peres gate, its implementation circuit requires more controlled …