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The molecular energies of chemical systems have been successfully calculated on quantum computers, however, more attention has been paid to the dynamic process of chemical reactions in practical application, especially in catalyst design,…
Despite the advantage quantum computers are expected to deliver when performing simulations compared to their classical counterparts, the current noisy intermediate-scale quantum (NISQ) devices remain limited in their capabilities. The…
The quantum-classical hybrid variational quantum eigensolver (VQE) algorithm is arguably the most popular noisy intermediate-scale quantum (NISQ) era approach to quantum chemistry. We consider the underexplored quantum annealing eigensolver…
Quantum algorithms are getting extremely popular due to their potential to significantly outperform classical algorithms. Yet, applying quantum algorithms to optimization problems meets challenges related to the efficiency of quantum…
Quantum chemistry is one of the most promising applications of quantum computers in the near future. For noisy intermediate-scale quantum devices, the quantum-classical hybrid framework based on the variational quantum eigensolver (VQE) has…
Quantum computing will change the way we tackle certain problems. It promises to dramatically speed-up many chemical, financial, and machine-learning applications. However, to capitalize on those promises, complex design flows composed of…
We address the question of how a quantum computer can be used to simulate experiments on quantum systems in thermal equilibrium. We present two approaches for the preparation of the equilibrium state on a quantum computer. For both…
Quantum computing has shown great potential in various quantum chemical applications such as drug discovery, material design, and catalyst optimization. Although significant progress has been made in quantum simulation of simple molecules,…
Quantum machine learning has proven to be a fruitful area in which to search for potential applications of quantum computers. This is particularly true for those available in the near term, so called noisy intermediate-scale quantum (NISQ)…
With the aim of establishing a framework to efficiently perform the practical application of quantum chemistry simulation on near-term quantum devices, we envision a hybrid quantum--classical framework for leveraging problem decomposition…
We report on two major hybrid applications of quantum computing, namely, the quantum approximate optimisation algorithm (QAOA) and the variational quantum eigensolver (VQE). Both are hybrid quantum classical algorithms as they require…
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.…
We report the first electronic structure calculation performed on a quantum computer without exponentially costly precompilation. We use a programmable array of superconducting qubits to compute the energy surface of molecular hydrogen…
The synthesis approaches for quantum circuits typically aim at minimizing the number of lines or gates. Given the tight restrictions on those logical resources in physical implementations, we propose to view the problem fundamentally…
Noisy intermediate-scale quantum (NISQ) computers could solve quantum-mechanical simulation problems that are beyond the capabilities of classical computers. However, NISQ devices experience significant errors which, if not corrected, can…
Quantum computers hold great promise for accelerating computationally challenging algorithms on noisy intermediate-scale quantum (NISQ) devices in the upcoming years. Much attention of the current research is directed to algorithmic…
We implement the first open-source quantum computing emulator that includes arithmetic operations, the quantum Fourier transform, and quantum phase estimation. The emulator provides significant savings in both temporal and spatial resources…
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…
The number of measurements demanded by hybrid quantum-classical algorithms such as the variational quantum eigensolver (VQE) is prohibitively high for many problems of practical value. For such problems, realizing quantum advantage will…
Digital quantum computers promise exponential speedups in performing quantum time-evolution, providing an opportunity to simulate quantum dynamics of complex systems in physics and chemistry. However, the task of extracting desired quantum…