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Gate-level quantum circuits are often derived manually from higher level algorithms. While this suffices for small implementations and demonstrations, ultimately automatic circuit design will be required to realise complex algorithms using…
Quantum computational chemistry has emerged as an important application of quantum computing. Hybrid quantum-classical computing methods, such as variational quantum eigensolvers (VQE), have been designed as promising solutions to quantum…
Quantum simulation of chemical systems is one of the most promising near-term applications of quantum computers. The variational quantum eigensolver, a leading algorithm for molecular simulations on quantum hardware, has a serious…
The advent of hybrid computing platforms consisting of quantum processing units integrated with conventional high-performance computing brings new opportunities for algorithm design. By strategically offloading select portions of the…
Computational methods are the most effective tools we have besides scientific experiments to explore the properties of complex biological systems. Progress is slowing because digital silicon computers have reached their limits in terms of…
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,…
The difficulty of simulating quantum systems, well-known to quantum chemists, prompted the idea of quantum computation. One can avoid the steep scaling associated with the exact simulation of increasingly large quantum systems on…
We apply a hybrid evolutionary algorithm to minimize the depth of circuits in quantum computing. More specifically, we evaluate two different variants of the algorithm. In the first approach, we combine the evolutionary algorithm with an…
The near-term utility of quantum computers is hindered by hardware constraints in the form of noise. One path to achieving noise resilience in hybrid quantum algorithms is to decrease the required circuit depth -- the number of applied…
The study and prediction of chemical reactivity is one of the most important application areas of molecular quantum chemistry. Large-scale, fully error-tolerant quantum computers could provide exact or near-exact solutions to the underlying…
The ability of quantum computers to overcome the exponential memory scaling of many-body problems is expected to transform quantum chemistry. Quantum algorithms require accurate representations of electronic states on a quantum device, but…
The relative power of quantum algorithms, using an adaptive access to quantum devices, versus classical post-processing methods that rely only on an initial quantum data set, remains the subject of active debate. Here, we present evidence…
We present an initialisation method for variational quantum algorithms applicable to intermediate scale quantum computers. The method uses simulated annealing of the efficiently simulable Clifford parameter points as a pre-optimisation to…
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 leverages the unique properties of qubits and quantum parallelism to solve problems intractable for classical systems, offering unparalleled computational potential. However, the optimization of quantum circuits remains…
Practical challenges in simulating quantum systems on classical computers have been widely recognized in the quantum physics and quantum chemistry communities over the past century. Although many approximation methods have been introduced,…
Quantum algorithms are of great interest for their possible use in optimization problems. In particular, variational algorithms that use classical counterparts to optimize parameters hold promise for use in currently existing devices.…
Combinatorial optimization is a promising application for near-term quantum computers, however, identifying performant algorithms suited to noisy quantum hardware remains as an important goal to potentially realizing quantum computational…
Quantum computers hold immense potential in the field of chemistry, ushering new frontiers to solve complex many body problems that are beyond the reach of classical computers. However, noise in the current quantum hardware limits their…
Hardware-efficient empirical variational ans\"atze for Variational Quantum Eigensolver simulations of Quantum Chemistry suffer from the lack of a direct connection to classical Quantum Chemistry methods. In the present work, we propose a…