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Walter Kohn
1923–2016 · United States, Austria · 20th century
Nobel Chemistry 1998
Founded density functional theory, which allows accurate electronic-structure calculations for large molecules and solids.
Nobel Prize work
For the development of density functional theory (DFT). Building on the Hohenberg–Kohn theorem — which proved that the ground-state energy is a functional of the electron density — Kohn and Lu Sham recast the many-electron problem into single-particle Kohn–Sham equations with an effective potential. DFT became the workhorse of computational chemistry, making electronic-structure calculations on large molecules and solids practical.