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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 demonstrate the feasibility of quantum computing for large-scale, realistic chemical systems through the development of a new interface using a quantum circuit simulator and CP2K, a highly efficient first-principles calculation software.…
Quantum computers can be used to calculate the electronic structure and estimate the ground state energy of many-electron molecular systems. In the present study, we implement the Variational Quantum Eigensolver (VQE) algorithm, as a hybrid…
Variational quantum algorithms provide a direct, physics-based approach to protein structure prediction, but their accuracy is limited by the coarse resolution of the energy landscapes generated on current noisy devices. We propose a hybrid…
Electronic excited states of molecules are central to many physical and chemical processes, and yet they are typically more difficult to compute than ground states. In this paper we leverage the advantages of quantum computers to develop an…
Finding the ground-state energy of molecules is an important and challenging computational problem for which quantum computing can potentially find efficient solutions. The variational quantum eigensolver (VQE) is a quantum algorithm that…
We point out that superconducting quantum computers are prospective for the simulation of the dynamics of spin models far from equilibrium, including nonadiabatic phenomena and quenches. The important advantage of these machines is that…
Quantum computational chemistry holds great promise for simulating molecular systems more efficiently than classical methods by leveraging quantum bits to represent molecular wavefunctions. However, current implementations face significant…
Quantum computers promise to efficiently solve important problems that are intractable on a conventional computer. Quantum computational algorithms have the potential to be an exciting new way of studying quantum cosmology. In quantum…
Mapping out phase diagrams of quantum systems using classical simulations can be challenging or intractable due to the computational resources required to simulate even small quantum systems far away from the thermodynamic limit. We…
A longstanding computational challenge is the accurate simulation of many-body particle systems. Especially for deriving key characteristics of high-impact but complex systems such as battery materials and high entropy alloys (HEA). While…
A universal quantum computer can simulate diverse quantum systems, with electronic structure for chemistry offering challenging problems for practical use cases around the hundred-qubit mark. While current quantum processors have reached…
Quantum computers have the potential to deliver speed-ups for solving certain important problems that are intractable for classical counterparts, making them a promising avenue for advancing modern computation. However, many quantum…
The single excitation subspace (SES) method for universal quantum simulation is investigated for a number of diatomic molecular collision complexes. Assuming a system of $n$ tunably-coupled, and fully-connected superconducting qubits,…
Quantum harmonic oscillators, or qumodes, provide a promising and versatile framework for quantum computing. Unlike qubits, which are limited to two discrete levels, qumodes have an infinite-dimensional Hilbert space, making them…
While the treatment of chemically relevant systems containing hundreds or even thousands of electrons remains beyond the reach of quantum devices, the development of quantum-classical hybrid algorithms to resolve electronic correlation…
Quantum computing has recently exhibited great potentials in predicting chemical properties for various applications in drug discovery, material design, and catalyst optimization. Progress has been made in simulating small molecules, such…
We present calculations of the ground and excited state energies of spin defects in solids carried out on a quantum computer, using a hybrid classical/quantum protocol. We focus on the negatively charged nitrogen vacancy center in diamond…
Quantum computing is an exciting field that uses quantum principles, such as quantum superposition and entanglement, to tackle complex computational problems. Superconducting quantum circuits, based on Josephson junctions, is one of the…
Quantum computing is viewed as a promising technology because of its potential for polynomial growth in complexity, in contrast to the exponential growth observed in its classical counterparts. In the current Noisy Intermediate-Scale…