The influence of quantum theory on chemistry

Nenad Trinajstić

Linus Carl Pauling

Hinne Hettema

Ricardo Vivas‐Reyes

Abstract In this contribution, the role of epistemology in understanding quantum chemistry is discussed. Quantum chemistry is the study of the behavior of atoms and molecules using the principles of quantum mechanics. Epistemology helps us evaluate claims to knowledge, distinguish between justified and unjustified beliefs, and assess the reliability of scientific methods. In quantum chemistry, the epistemology of knowledge is heavily influenced by the mathematical nature of quantum mechanics, and models can be tested, proven, and validated through experimentation. This paper also discusses key concepts used in quantum chemistry, such as the wave-particle duality of matter and the uncertainty principle. This work utilizes Kant’s philosophy of science to frame debates and discussions in quantum chemistry, particularly with regard to the interplay between empirical observation and theory. Additionally, the text explores how Kant’s ideas about the role of the mind in constructing our understanding of the world can help us comprehend the counterintuitive phenomena of quantum mechanics and its applications in quantum chemistry theory.

Meng Zhang, Jian Kang, Qian Wu +1 more

The Variational Quantum Eigensolver (VQE), as one of the most promising quantum algorithms in the Noisy Intermediate-Scale Quantum (NISQ) era, exhibits unique advantages in quantum chemistry simulations. It provides a novel approach to solving molecular electronic structure problems that are difficult to handle with classical computing. However, the performance of the VQE algorithm in quantum chemistry simulation is jointly affected by multiple factors, and its application in practical scenarios still faces numerous challenges. This paper first outlines the basic principles of the VQE algorithm and its core application scenarios in quantum chemistry simulation. Subsequently, it systematically analyzes the mechanism of the influencing factors, such as molecular system characteristics and algorithm parameter design, focusing on exploring how each factor specifically influences the results. Finally, the current research status and limitations in the optimization of influencing factors are summarized, and future research directions are proposed. This work aims to provide theoretical reference and technical support for improving the performance of quantum chemistry simulation based on the VQE algorithm and promoting its practical application.