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To arrive at some viable product design, product development processes frequently use numerical simulations and mathematical programming techniques. Topology optimization, in particular, is one of the most promising techniques for…
The physical and chemical characteristics of cathodes used in batteries are derived from the lithium-ion phosphate cathodes crystalline arrangement, which is pivotal to the overall battery performance. Therefore, the correct prediction of…
We have developed an efficient and reliable methodology for crystal structure prediction, merging ab initio total-energy calculations and a specifically devised evolutionary algorithm. This method allows one to predict the most stable…
Broken rotational and translational symmetries are the hallmarks of solid state materials. In contrast, quantum liquids and gases do not exhibit such properties. However, if we regard the logarithm of the absolute square of a quantum liquid…
Quantum computers and simulators may offer significant advantages over their classical counterparts, providing insights into quantum many-body systems and possibly improving performance for solving exponentially hard problems, such as…
The quantum approximate optimization algorithm (QAOA) is known for its capability and universality in solving combinatorial optimization problems on near-term quantum devices. The results yielded by QAOA depend strongly on its initial…
The Quantum Approximate Optimization Algorithm (QAOA) is a hybrid quantum-classical variational algorithm designed to tackle combinatorial optimization problems. Despite its promise for near-term quantum applications, not much is currently…
Finding a Hadamard matrix of a specific order using a quantum computer can lead to a demonstration of practical quantum advantage. Earlier efforts using a quantum annealer were impeded by the limitations of the present quantum resource and…
Crystal structures are indispensable across various domains, from batteries to solar cells, and extensive research has been dedicated to predicting their properties based on their atomic configurations. However, prevailing Crystal Structure…
The Quantum Approximate Optimization Algorithm (QAOA) constitutes one of the often mentioned candidates expected to yield a quantum boost in the era of near-term quantum computing. In practice, quantum optimization will have to compete with…
The quantum approximate optimization algorithm (QAOA) is a quantum heuristic for combinatorial optimization that has been demonstrated to scale better than state-of-the-art classical solvers for some problems. For a given problem instance,…
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…
Most of the novel energy materials contain multiple elements occupying a single site in their lattice. The exceedingly large configurational space of these materials imposes challenges in determining their ground-state structures. Coulomb…
In first-principles design of solid solutions and disordered materials, exhaustive evaluation of all possible substitutional configurations is often impractical because the number of site occupations increases exponentially. Here, we…
A combinatorial optimization problem becomes very difficult in situations where the energy landscape is rugged, and the global minimum locates in a narrow region of the configuration space. When using the quantum approximate optimization…
Variational quantum algorithms have become a standard approach for solving a wide range of problems on near-term quantum computers. Identifying an appropriate ansatz configuration for variational algorithms, however, remains a challenging…
Finding the ground state of Ising spin glasses is notoriously difficult due to disorder and frustration. Often, this challenge is framed as a combinatorial optimization problem, for which a common strategy employs simulated annealing, a…
The quantum approximate optimization algorithm (QAOA) is one of the canonical algorithms designed to find approximate solutions to combinatorial optimization problems in current noisy intermediate-scale quantum (NISQ) devices. It is an…
Global optimization of crystal compositions is a significant yet computationally intensive method to identify stable structures within chemical space. The specific physical properties linked to a three-dimensional atomic arrangement make…
Quantum computation appears to offer significant advantages over classical computation and this has generated a tremendous interest in the field. In this thesis we consider the application of quantum computers to scientific computing and…