Transcription of An Introduction to Density Functional Theory
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An Introduction to Density Functional Theory
An Introduction to Density Functional Theory N. M. Harrison Department of Chemistry, Imperial College of Science Technology and Medicine, SW7 2AY, London and CLRC, Daresbury Laboratory, Daresbury, Warrington, WA4 4AD. For the past 30 years Density Functional Theory has been the dominant method for the quantum mechanical simulation of periodic systems. In recent years it has also been adopted by quantum chemists and is now very widely used for the simulation of energy surfaces in molecules. In this lecture we introduce the basic concepts underlying Density Functional Theory and outline the features that have lead to its wide spread adoption. Recent developments in exchange correlation functionals are introduced and the performance of families of functionals reviewed. The lecture is intended for a researcher with little or no experience of quantum mechanical simulations but with a basic (undergraduate) knowledge of quantum mechanics.
In this lecture we introduce the basic concepts underlying ... 1 2 r r Equation 2 In materials simulation the external potential of interest is simply the ... Monte Carlo approach [5]. The discussion above has established that direct solution of the Schrödinger
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