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Recently developed quantum algorithms suggest that quantum computers can solve certain problems and perform certain tasks more efficiently than conventional computers. Among other reasons, this is due to the possibility of creating…
The complexity of biological systems, governed by molecular interactions across hierarchical scales, presents a challenge for computational modeling. While advances in multiomic profiling have enabled precise measurements of biological…
Due to the wide range of technical applications of actinide elements, a thorough understanding of their electronic structure could complement technological improvements in many different areas. Quantum computing could greatly aid in this…
Learning on small data is a challenge frequently encountered in many real-world applications. In this work we study how effective quantum ensemble models are when trained on small data problems in healthcare and life sciences. We…
Quantum computing has emerged as a promising technology for solving problems that are intractable for classical computers. In this study, we introduce quantum computing and implement the Variational Quantum Eigensolver (VQE) algorithm using…
Accurately predicting response properties of molecules such as the dynamic polarizability and hyperpolarizability using quantum mechanics has been a long-standing challenge with widespread applications in material and drug design. Classical…
The nexus of quantum computing and machine learning - quantum machine learning - offers the potential for significant advancements in chemistry. This review specifically explores the potential of quantum neural networks on gate-based…
Spectroscopy is the most important method for probing the structure of molecules. However, predicting molecular spectra on classical computers is computationally expensive, with the most accurate methods having a cost that grows…
Coherent control, a central concept in physics and chemistry, has sparked significant interest due to its ability to fine-tune interference effects in atoms and individual molecules for applications ranging from light-harvesting complexes…
Identify, Transform, Benchmark, Show Quantum Advantage (ITBQ): Evaluating use cases for quantum computers. We introduce a four-step framework for assessing quantum computing applications -- from identifying relevant industry problems to…
In this thesis, we investigate whether quantum algorithms can be used in the field of machine learning for both long and near term quantum computers. We will first recall the fundamentals of machine learning and quantum computing and then…
Modeling chemical reactions and complicated molecular systems has been proposed as the `killer application' of a future quantum computer. Accurate calculations of derivatives of molecular eigenenergies are essential towards this end,…
Recent technological advances may lead to the development of small scale quantum computers capable of solving problems that cannot be tackled with classical computers. A limited number of algorithms has been proposed and their relevance to…
Chemically accurate and comprehensive studies of the virtual space of all possible molecules are severely limited by the computational cost of quantum chemistry. We introduce a composite strategy that adds machine learning corrections to…
Quantum computing has been increasingly applied in nuclear physics. In this work, we combine quantum computing with the complex scaling method to address the resonance problem. Due to the non-Hermiticity introduced by complex scaling,…
Numerous reports claim that quantum advantage, which should emerge as a direct consequence of the advent of quantum computers, will herald a new era of chemical research because it will enable scientists to perform the kinds of quantum…
Quantum computing has gained a lot of attention recently, and scientists have seen potential applications in this field using quantum computing for Cryptography and Communication to Machine Learning and Healthcare. Protein folding has been…
This paper explores the utility of the quantum phase estimation (QPE) in calculating high-energy excited states characterized by promotions of electrons occupying inner energy shells. These states have been intensively studied over the last…
An enduring challenge in computer science is reducing the runtime required to solve computational problems. Quantum computing has attracted significant attention due to its potential to deliver asymptotically faster solutions to certain…
Computational chemistry is an essential tool in the pharmaceutical industry. Quantum computing is a fast evolving technology that promises to completely shift the computational capabilities in many areas of chemical research by bringing…