Walter Kohn

Walter Kohn (1923–2016) was an Austrian-born American theoretical physicist who helped establish density functional theory and shared the 1998 Nobel Prize in Chemistry.

Pierre Hohenberg: An American theoretical physicist who coauthored the 1964 paper establishing foundational theorems of density functional theory. His collaboration with Kohn produced the Hohenberg–Kohn theorems.
Density functional theory: A quantum-mechanical method that describes a many-electron system through its electron density. Kohn’s central contribution was establishing the theory’s foundations and practical formulation.
Hohenberg–Kohn theorems: Two theorems showing that a ground-state electron density determines a system’s external potential and that the ground-state energy has a variational principle. Kohn and Hohenberg established why electron density can, in principle, contain the information needed for ground-state calculations.
Computational materials science: The use of computational models to predict and explain the properties of materials. Density functional theory became a standard tool for calculating the structures and properties of solids.
Lu Jeu Sham: A theoretical physicist who coauthored the Kohn–Sham formulation of density functional theory. The equations he developed with Kohn made the theory practical for electronic-structure calculations.
Schrödinger equation: The equation governing how quantum states evolve or, in stationary form, the allowed energy states of a system. Density functional theory offers a way to handle electronic systems without solving the full many-electron equation directly.
Kohn–Sham equations: A set of equations mapping an interacting electron system onto auxiliary noninteracting electrons with the same ground-state density. Kohn and Sham’s construction made density functional theory usable through self-consistent calculations.
Computational chemistry: The use of mathematical models and computer simulations to study chemical systems. Kohn’s methods extended quantum calculations to systems too large for many earlier approaches.
John Pople: A British theoretical chemist who developed computational methods for molecular quantum chemistry and shared the 1998 Nobel Prize in Chemistry. Pople shared Kohn’s Nobel year for a distinct contribution to computational chemistry.
Electron density: A function describing the probability of finding electrons at each position in space. It is the central variable replacing the many-electron wavefunction in Kohn’s framework.

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