Programme

I.3 -- Invited, VCTP-51

Date: Monday, 3 August 2026

Time: 14:00 - 14:40

First-Principles Electronic Structure Calculations: Past, Present and Future

Mei-Yin Chou

Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei, Taiwan 106319

Over the past several decades, first-principles electronic structure calculations have evolved from an original theoretical endeavor into an indispensable tool across physics, chemistry, materials science, and engineering. Starting from the foundational quantum-mechanical description of interacting electrons, efficient methodologies have been developed based on density functional theory and many other extensions, which have enabled quantitative predictions of structural, electronic, magnetic, optical, and dynamical properties for systems of increasing complexity. Today, electronic structure methods play a central role in many important fields, including the discovery and design of materials, the understanding of chemical processes, the interpretation of experimental observations, etc. In this talk, I will introduce the historical development of first-principles approaches, highlighting key conceptual advances that transformed electronic structure calculations into a predictive tool. I will then discuss the current state of the field, including challenges associated with the growing demand for accuracy and scalability, the treatment of excited states, and the integration of machine learning interatomic potentials. The continuing interplay between fundamental theory, algorithmic innovation, and computational power suggests that first-principles electronic structure calculations will remain at the forefront of efforts to understand and engineer matter at the atomic scale.

Presenter: Mei-Yin Chou