An Introduction to Density Functional Theory

1An Introduction to Density FunctionalTheoryN. M. HarrisonDepartment of Chemistry, Imperial College of Science Technology andMedicine, SW7 2AY, London and CLRC, Daresbury Laboratory, Daresbury, Warrington, WA4 4 ADFor the past 30 years Density Functional Theory has been the dominant methodfor the quantum mechanical simulation of periodic systems. In recent years it has alsobeen adopted by quantum chemists and is now very widely used for the simulation ofenergy surfaces in molecules. In this lecture we introduce the basic concepts underlyingdensity Functional Theory and outline the features that have lead to its wide spreadadoption. Recent developments in exchange correlation functionals are introduced andthe performance of families of functionals lecture is intended for a researcher with little or no experience of quantummechanical simulations but with a basic (undergraduate) knowledge of quantummechanics.

2. Avoiding the Solution of the Schrödinger Equation The Hamiltonian operator (Equation 2) consists of single electron and bi-electronic interactions – i.e. operators that involve on the coordinates of one or two electrons only. In order to compute the total energy we do not need to know the 3N dimensional wavefunction.

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  Introduction, Operator, Theory, Functional, Density, Hamiltonian, An introduction to density functional theory

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