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Quantum phase estimation is one of the critical building blocks of quantum computing. For early fault-tolerant quantum devices, it is desirable for a quantum phase estimation algorithm to (1) use a minimal number of ancilla qubits, (2)…
Variational quantum eigensolver ans\"atze hold considerable promise for ground-state energy calculations on near-term quantum hardware, yet most promising ansatz designs currently strongly depend on how well the molecular orbital basis…
The performance of the quantum approximate optimization algorithm is evaluated by using three different measures: the probability of finding the ground state, the energy expectation value, and a ratio closely related to the approximation…
We adapt the robust phase estimation algorithm to the evaluation of energy differences between two eigenstates using a quantum computer. This approach does not require controlled unitaries between auxiliary and system registers or even a…
Hamiltonian simulation is a domain where quantum computers have the potential to outperform their classical counterparts. One of the main challenges of such quantum algorithms is increasing the system size, which is necessary to achieve…
The quantum superposition principle has been extensively utilized in the quantum mechanical description of the bonding phenomenon. It explains the emergence of delocalized molecular orbitals and provides a recipe for the construction of…
We present a protocol for computing core-ionisation energies for molecules, which is essential for reproducing X-Ray photoelectron spectroscopy experiments. The electronic structure of both the ground state and the core-ionised states are…
We consider the question of how correlated the system hardness is between classical algorithms of electronic structure theory in ground state estimation and quantum algorithms. To define the system hardness for classical algorithms we…
Despite significant work on resource estimation for quantum simulation of electronic systems, the challenge of preparing states with sufficient ground state support has so far been largely neglected. In this work we investigate this issue…
The description of weakly bound electronic states is especially difficult with atomic orbital basis sets. The diffuse atomic basis functions that are necessary to describe the extended electronic state generate significant linear…
Quantum annealers are an alternative approach to quantum computing which make use of the adiabatic theorem to efficiently find the ground state of a physically realizable Hamiltonian. Such devices are currently commercially available and…
The Quantum Approximate Optimisation Algorithm is a $p$ layer, time-variable split operator method executed on a quantum processor and driven to convergence by classical outer loop optimisation. The classical co-processor varies individual…
Quantum machine learning algorithms have emerged to be a promising alternative to their classical counterparts as they leverage the power of quantum computers. Such algorithms have been developed to solve problems like electronic structure…
The implementation of the orbital minimization method (OMM) for solving the self-consistent Kohn-Sham (KS) problem for electronic structure calculations in a basis of non-orthogonal numerical atomic orbitals of finite-range is reported. We…
We propose a quantum algorithm to obtain the lowest eigenstate of any Hamiltonian simulated by a quantum computer. The proposed algorithm begins with an arbitrary initial state of the simulated system. A finite series of transforms is…
We investigate the possibility to calculate the ground-state energy of the atomic systems on a quantum computer. For this purpose we evaluate the lowest binding energy of the moscovium atom with the use of the iterative phase estimation and…
We present a novel approach for efficient preparation of electronic ground states, leveraging the optimizer ExcitationSolve [J\"ager et al., Comm. Phys. (2025)] and established variational quantum eigensolver-based operator selection…
Quantum simulation of molecular electronic structure is one of the most promising applications of quantum computing. However, achieving chemically accurate predictions for strongly correlated systems requires quantum phase estimation (QPE)…
Quantum computation is one of the most promising new paradigms for the simulation of physical systems composed of electrons and atomic nuclei, with applications in chemistry, solid-state physics, materials science, and molecular biology.…
Estimating the ground-state energy of Hamiltonians is a fundamental task for which it is believed that quantum computers can be helpful. Several approaches have been proposed toward this goal, including algorithms based on quantum phase…