Fault-tolerant quantum computers may be far off, however solving real world quantum chemistry problems on near-term quantum devices is possible through the Pennylane which provides interface to use any of the quantum hardware provided by any of the quantum hardware providers such as IBM, Google or Microsoft. A demonstrated use of Pennylane to solve real world quantum chemical problems on near-term quantum devices is shown. Ab initio quantum chemical calculations of dissociation energy of water molecule on the near-term quantum hardware using the Pennylane interface yielded a dissociation energy comparable to experiment and therefore it is recommended that the quantum chemistry community use near-term quantum devices to leverage quantum computing advantage to solve quantum chemical problems.
Fault-tolerant quantum computers may be far off, however solving real world quantum chemistry problems on near-term quantum devices is possible through the Pennylane which provides interface to use any of the quantum hardware provided by any of the quantum hardware providers such as IBM, Google or Microsoft. A demonstrated use of Pennylane to solve real world quantum chemical problems on near-term quantum devices is shown. Ab initio quantum chemical calculations of dissociation energy of water molecule on the near-term quantum hardware using the Pennylane interface yielded a dissociation energy comparable to experiment and therefore it is recommended that the quantum chemistry community use near-term quantum devices to leverage quantum computing advantage to solve quantum chemical problems.
Fault-tolerant quantum computers may be far off, however solving real world quantum chemistry problems on near-term quantum devices is possible through the Pennylane which provides interface to use any of the quantum hardware provided by any of the quantum hardware providers such as IBM, Google or Microsoft. A demonstrated use of Pennylane to solve real world quantum chemical problems on near-term quantum devices is shown. Ab initio quantum chemical calculations of dissociation energy of water molecule on the near-term quantum hardware using the Pennylane interface yielded a dissociation energy comparable to experiment and therefore it is recommended that the quantum chemistry community use near-term quantum devices to leverage quantum computing advantage to solve quantum chemical problems.
Quantum chemistry simulations of some industrially relevant molecules are reported, employing variational quantum algorithms for near-term quantum devices. The energies and dipole moments are calculated along the dissociation curves for lithium hydride (LiH), hydrogen sulfide, lithium hydrogen sulfide, and lithium sulfide. In all cases, we focus on the breaking of a single bond to obtain information about the stability of the molecular species being investigated. We calculate energies and a variety of electrostatic properties of these molecules using classical simulators of quantum devices, with up to 21 qubits for lithium sulfide. Moreover, we calculate the ground-state energy and dipole moment along the dissociation pathway of LiH using IBM quantum devices. This is the first example, to the best of our knowledge, of dipole moment calculations being performed on quantum hardware.
This software supports the paper, "Exploring the scaling limitations of the variational quantum eigensolver with the bond dissociation of hydride diatomic molecules," published in the International Journal of Quantum Chemistry, whose abstract is as follows: Materials simulations involving strongly correlated electrons pose fundamental challenges to state-of-the-art electronic structure methods but are hypothesized to be the ideal use case for quantum computing. To date, no quantum computer has simulated a molecule of a size and complexity relevant to real-world applications, despite the fact that the variational quantum eigensolver (VQE) algorithm can predict chemically accurate total energies. Nevertheless, because of the many applications of moderately-sized, strongly correlated systems, such as molecular catalysts, the successful use of the VQE stands as an important waypoint in the advancement toward useful chemical modeling on near-term quantum processors. In this paper, we take a significant step in this direction. We lay out the steps, write, and run parallel code for an (emulated) quantum computer to compute the bond dissociation curves of the TiH, LiH, NaH, and KH diatomic hydride molecules using VQE. TiH was chosen as a relatively simple chemical system that incorporates d orbitals and strong electron correlation. Because current VQE implementations on existing quantum hardware are limited by qubit error rates, the number of qubits available, and the allowable gate depth, recent studies have focused on chemical systems involving s and p block elements. Through VQE + UCCSD calculations of TiH, we evaluate the near-term feasibility of modeling a molecule with d-orbitals on real quantum hardware. We demonstrate that the inclusion of d-orbitals and the use of the UCCSD ansatz, which are both necessary to capture the correct TiH physics, dramatically increase the cost of this problem. We estimate the approximate error rates necessary to model TiH on current quantum computing hardware using VQE+UCCSD and show them to likely be prohibitive until significant improvements in hardware and error correction algorithms are available.
Quantum computing is emerging as a new computational paradigm with the potential to transform several research fields, including quantum chemistry. However, current hardware limitations (including limited coherence times, gate infidelities, and limited connectivity) hamper the straightforward implementation of most quantum algorithms and call for more noise-resilient solutions. In quantum chemistry, the limited number of available qubits and gate operations is particularly restrictive since, for each molecular orbital, one needs, in general, two qubits. In this study, we propose an explicitly correlated Ansatz based on the transcorrelated (TC) approach, which transfers -- without any approximation -- correlation from the wavefunction directly into the Hamiltonian, thus reducing the number of resources needed to achieve accurate results with noisy, near-term quantum devices. In particular, we show that the exact transcorrelated approach not only allows for more shallow circuits but also improves the convergence towards the so-called basis set limit, providing energies within chemical accuracy to experiment with smaller basis sets and, therefore, fewer qubits. We demonstrate our method by computing bond lengths, dissociation energies, and vibrational frequencies close to experimental results for the hydrogen dimer and lithium hydride using just 4 and 6 qubits, respectively. Conventional methods require at least ten times more qubits for the same accuracy.
Quantum computing has transitioned from a theoretical curiosity to an emerging technological paradigm with demonstrable computational advantages in specific problem domains. This paper presents a comprehensive review of current advances in quantum computing hardware, software, and near-term applications within the Noisy Intermediate-Scale Quantum (NISQ) era. We examine the architectural evolution of leading quantum platforms, including superconducting, trapped-ion, and photonic systems, analyzing their qubit counts, gate fidelities, and coherence times. The paper evaluates key quantum algorithms Shor's factoring algorithm [1], Grover's search algorithm [2], the Variational Quantum Eigensolver (VQE) [3], and the Quantum Approximate Optimization Algorithm (QAOA) [4] in the context of their practical applicability to real-world problems. We further discuss the milestone of quantum computational advantage demonstrated by Google's Sycamore processor [5] and IBM's ambitious hardware roadmap toward fault-tolerant quantum computing [6]. Our analysis reveals that while universal fault-tolerant quantum computing remains a long-term objective, NISQ-era devices are already yielding valuable results in quantum chemistry simulation, combinatorial optimization, and quantum machine learning. We conclude by identifying the critical challenges—error correction, scalability, and algorithm design that must be addressed to realize the full potential of quantum computing.
The predictive simulation of molecules and materials has had a broad and significant impact. It nevertheless remains constrained by the cost of accurately treating electronic correlation, excited states, and complex energy landscapes. Quantum computing offers a fundamentally different computational paradigm in which quantum states are encoded and manipulated directly rather than approximated on classical hardware. Here we discuss where this approach may provide a genuine scientific advantage in chemistry, materials science, and biochemistry. Promising directions include the high-accuracy treatment of correlated active spaces, improved excited-state simulations, and accelerated exploration of combinatorial structure spaces. The central challenge is therefore not qubit scaling alone, but demonstrably chemically meaningful gains in predictive reliability. We argue that near-term value is most likely to come from disciplined workflow integration rather than wholesale replacement of classical methods. Noisy physical devices, error-mitigated utility experiments, early fault-tolerant devices, and fully fault-tolerant quantum computers offer different scientific prospects, and claims of usefulness must be tied to the specific regime being discussed. Quantum computing will become scientifically valuable when it demonstrably reduces uncertainty in computed energies, rates, spectra, or materials stability after the full costs of state preparation, measurement, error handling, and coupling to classical simulation are included.