Axel Dieter Becke, DFT Pioneer, Passes Away at 72

Axel Dieter Becke, a towering figure in the field of computational chemistry and a pioneer in Density Functional Theory (DFT), passed on October 23, 2025, at the age of 72. His death was announced by Richard Dronskowski on social media, who stated, "Axel Dieter Becke, one of the most prominent DFT pioneers, has passed away on October 23, aged 72. RIP."

Becke's groundbreaking work revolutionized the application of DFT to molecules, a significant advancement from its initial use in metallic solid-state systems. As a physical chemist and Professor of Chemistry at Dalhousie University, Canada, he was instrumental in demonstrating DFT's effectiveness in quantum chemistry for describing molecular structure and energetics. He developed the valuable computational technique NUMOL, which brought a new level of precision to the field.

Throughout his illustrious career, Becke made substantial contributions to the development of non-LCAO, grid-based numerical methodologies for molecular orbital calculations. He also played a key role in the development and benchmarking of exchange-correlation functionals within Kohn-Sham density-functional theory. His highly cited research significantly advanced many areas of chemistry and physics.

Becke's profound impact was recognized with numerous accolades, including the prestigious Gerhard Herzberg Canada Gold Medal for Science and Engineering in 2015, which led to the establishment of the Herzberg–Becke Chair in Theoretical Chemistry at Dalhousie University. He was also awarded the Schrödinger Medal in 2000 and elected a Fellow of the Royal Society of London in 2006. His legacy continues through his methods, which are widely used to calculate the molecular properties of complex systems with enhanced accuracy.