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Quantum Computing (QC) offers outstanding potential for molecular characterization and drug discovery, particularly in solving complex properties like the Ground State Energy (GSE) of biomolecules. However, QC faces challenges due to…
Quantum computing promises to speed up some of the most challenging problems in science and engineering. Quantum algorithms have been proposed showing theoretical advantages in applications ranging from chemistry to logistics optimization.…
Recently Quantum Computation has generated a lot of interest due to the discovery of a quantum algorithm which can factor large numbers in polynomial time. The usefulness of a quantum com puter is limited by the effect of errors. Simulation…
We present an efficient tensor-network-based approach for simulating large-scale quantum circuits, demonstrated using Quantum Support Vector Machines (QSVMs). Our method effectively reduces exponential runtime growth to near-quadratic…
Quantum computing is a game-changing technology for global academia, research centers and industries including computational science, mathematics, finance, pharmaceutical, materials science, chemistry and cryptography. Although it has seen…
Quantum chemistry simulations that accurately predict the properties of materials are among the most highly anticipated applications of quantum computing. It is widely believed that simulations running on quantum computers will allow for…
Quantum particle simulations have largely been based on time-independent, split-operator schemes in which kinetic and potential operators are interwoven to provide accurate approximations to system dynamics. These simulations can be very…
Simulations of quantum dynamics are a key application of near term quantum computing, but are hindered by the twin challenges of noise and small device scale, which limit the executable circuit depths and the number of qubits the algorithm…
The strategic demand for quantum hardware currently outpaces the availability of near-term devices, necessitating high-performance software emulators to validate novel protocols. We introduce Hyperion, a massively parallel, GPU-accelerated…
First-quantized, real-space formulations of quantum chemistry on quantum computers are appealing: qubit count scales logarithmically with spatial resolution, and Coulomb operators achieve quadratic instead of quartic computational scaling…
The ability to simulate a fermionic system on a quantum computer is expected to revolutionize chemical engineering, materials design, nuclear physics, to name a few. Thus, optimizing the simulation circuits is of significance in harnessing…
We present the first quantum-centric simulations of noncovalent interactions using a supramolecular approach. We simulate the potential energy surfaces (PES) of the water and methane dimers, featuring hydrophilic and hydrophobic…
The fundamental question of how to best simulate quantum systems using conventional computational resources lies at the forefront of condensed matter and quantum computation. It impacts both our understanding of quantum materials and our…
Quantum computers are promising tools for simulating many-body quantum systems due to their potential scaling advantage over classical computers. While significant effort has been expended on many-fermion systems, here we simulate a model…
Simulating electronic structure on a quantum computer requires encoding of fermionic systems onto qubits. Common encoding methods transform a fermionic system of $N$ spin-orbitals into an $N$-qubit system, but many of the fermionic…
Last years witnessed a remarkable interest in application of quantum computing for solving problems in quantum chemistry more efficiently than classical computers allow. Very recently, even first proof-of-principle experimental realizations…
Quantum computers have an exponential speed-up advantage over classical computers. One of the most prominent utilities of quantum computers is their ability to study complex quantum systems in various fields using quantum computational…
Variational quantum eigensolvers (VQEs) are successful algorithms for studying physical systems on quantum computers. Recently, they were extended to the measurement-based model of quantum computing, bringing resource graph states and their…
Ab initio wavefunction methods provide accurate molecular simulations but their computational scaling restricts applications to small systems. We develop a workflow combining quantum embedding to decompose a molecule into fragments with a…
As quantum computing technology improves and quantum computers with a small but non-trivial number of N > 100 qubits appear feasible in the near future the question of possible applications of small quantum computers gains importance. One…