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Physical Chemistry: Quanta, Matter, and Change

Physical Chemistry: Quanta, Matter, and Change (Second Edition)

Peter Atkins, Julio de Paula, and Ronald Friedman
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date: 17 June 2024

TOPIC 30 p. 256Density functional theorylocked

TOPIC 30 p. 256Density functional theorylocked

  • Peter Atkins, Peter AtkinsLincoln College
  • Julio de PaulaJulio de PaulaChemistry Lewis & Clark College
  •  and Ronald FriedmanRonald FriedmanIndiana University-Purdue University Fort Wayne

Abstract

Contents

The Kohn–Sham equations 256

The exchange–correlation energy 257

The exchange–correlation potential 257

Example 30.1: Deriving an exchange–correlation potential 257

Solution of the equations 258

Example 30.2: Applying the DFT method 258

Checklist of concepts 259

Checklist of equations 259

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