Related papers: Quantum computing methods for electronic states of…
It is difficult to calculate the energy levels and eigenstates of a large physical system on a classical computer because of the exponentially growing size of the Hilbert space. In this work, we experimentally demonstrate a quantum…
Considering recent advancements and successes in the development of efficient quantum algorithms for electronic structure calculations --- alongside impressive results using machine learning techniques for computation --- hybridizing…
The simulation of electronic properties is a pivotal issue in modern electronic structure theory, driving significant efforts over the past decades to develop protocols for computing energy derivatives. In this work, we address this problem…
Quantum-classical hybrid algorithms are emerging as promising candidates for near-term practical applications of quantum information processors in a wide variety of fields ranging from chemistry to physics and materials science. We report…
We develop an extension of the variational quantum eigensolver (VQE) algorithm - multistate, contracted VQE (MC-VQE) - that allows for the efficient computation of the transition energies between the ground state and several low-lying…
The variational quantum eigensolver (VQE) remains one of the most popular near-term quantum algorithms for solving the electronic structure problem. Yet, for its practicality, the main challenge to overcome is improving the quantum…
While numerical simulations are presented in most papers introducing new methods to enhance the VQE performance, comprehensive, comparative, and applied studies remain relatively rare. We present a comprehensive, yet concise guide for the…
The complex-scaling method can be used to calculate molecular resonances within the Born-Oppenheimer approximation, assuming the electronic coordinates are dilated independently of the nuclear coordinates. With this method, one will…
Computing electronic structures of quantum systems is a key task underpinning many applications in photonics, solid-state physics, and quantum technologies. This task is typically performed through iterative algorithms to find the energy…
Recent advances in quantum computing devices have brought attention to hybrid quantum-classical algorithms like the Variational Quantum Eigensolver (VQE) as a potential route to practical quantum advantage in chemistry. However, it is not…
A milestone in the field of quantum computing will be solving problems in quantum chemistry and materials faster than state-of-the-art classical methods. The current understanding is that achieving quantum advantage in this area will…
The development of Fault-Tolerant Quantum Computer (FTQC) gradually raises a possibility to implement the Quantum Phase Estimation (QPE) algorithm. However, QPE works only for normalized systems. This requires the minimum and maximum of…
The fundamental problem faced in quantum chemistry is the calculation of molecular properties, which are of practical importance in fields ranging from materials science to biochemistry. Within chemical precision, the total energy of a…
Solving for molecular excited states remains one of the key challenges of modern quantum chemistry. Traditional methods are constrained by existing computational capabilities, limiting the complexity of the molecules that can be studied or…
Harnessing the full power of nascent quantum processors requires the efficient management of a limited number of quantum bits with finite lifetime. Hybrid algorithms leveraging classical resources have demonstrated promising initial results…
The variational quantum eigensolver (VQE) algorithm combines the ability of quantum computers to efficiently compute expectation values with a classical optimization routine in order to approximate ground state energies of quantum systems.…
The accurate prediction and understanding of molecular energy and chemical reactivity are fundamental pursuits in the field of molecular quantum chemistry. With the limitations of the current noisy intermediate scale quantum computer (NISQ)…
The variational quantum eigensolver (VQE) is one of the most appealing quantum algorithms to simulate electronic structure properties of molecules on near-term noisy intermediate-scale quantum devices. In this work, we generalize the VQE…
We present a hardware-validated reference dataset for variational ground-state energy calculations of the hydrogen molecule H\(_2\) on several IBM Quantum processors available in 2026. Using a standardized workflow, we benchmark the impact…
Molecular dynamics simulations are indispensable for exploring the behavior of atoms and molecules. Grounded in quantum mechanical principles, quantum molecular dynamics provides high predictive power but its computational cost is dominated…