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.
E 0 are readily obtained but the computational cost of such improvements is very high and scales prohibitively quickly with the number of electrons treated (for an excellent introduction see ref. [4]). In addition, accurate solutions require a very flexible description of the wavefunction’s spatial variation, i.e. a large and basis set is ...
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