Quantum Chemistry

Hinne Hettema

Hinne Hettema

This note is intended to address one particular issue in the relative status of Quantum Chemistry in comparison to both Chemistry and Physics. It has been suggested, in the context of the question of the reduction relations between Chemistry and Physics that Quantum Chemistry as a research programme is incapable of furnishing useful guidance to practising chemists. If true, this claim will let us qualify Quantum Chemistry as a degenerating research programme, which, due to its complexity has difficulty to be applied to Chemistry. This claim is shown to be false. The replacement claim I wish to make is that Quantum Chemistry is perfectly capable of furnishing such guidance, but renders the ontological status of many models favored by chemists problematic. Quantum Chemistry, however, validates these models in an instrumental fashion. I will argue that Quantum Chemistry is a progressive research programme.

Juan Camilo Martínez González

Quantum chemistry is the branch of chemistry whose primary focus is the application of quantum mechanics to chemical systems at the molecular level. Precisely due to its peculiar position between chemistry and physics, in the last times it has begun to engage the interest of the philosophers of chemistry. Nevertheless, in this philosophical field, quantum chemistry has been studied mainly from a historical viewpoint or from a perspective interested on methodological issues. By contrast, the question that will guide this article is: what kind of ontic items are those studied by quantum chemistry? In order to develop the argumentation, first the relevance of the ontological questions will be addressed. Then, it will be considered in what measure the Born-Oppenheimer approximation and the quantum-chemistry concept of electron fit in the quantum theoretical context. Finally, some issues about what quantum chemistry refers to will be discussed.

Nathan A. Baker, Brian Bilodeau, Chi Chen +23 more

We present QDK/Chemistry, a software toolkit for quantum chemistry workflows targeting quantum computers. The toolkit addresses a key challenge in the field: while quantum algorithms for chemistry have matured considerably, the infrastructure connecting classical electronic structure calculations to quantum circuit execution remains fragmented. QDK/Chemistry provides this infrastructure through a modular architecture that separates data representations from computational methods, enabling researchers to compose workflows from interchangeable components. In addition to providing native implementations of targeted algorithms in the quantum-classical pipeline, the toolkit builds upon and integrates with widely used open-source quantum chemistry packages and quantum computing frameworks through a plugin system, allowing users to combine methods from different sources without modifying workflow logic. This paper describes the design philosophy, current capabilities, and role of QDK/Chemistry as a foundation for reproducible quantum chemistry experiments.

David B. Cook

Jan C. A. Boeyens