Overview of Density Functional Theory and Methods
Condensed matter physics and materials science are concerned fundamentally with understanding and exploiting the properties of systems of interacting electrons and atomic nuclei. This has been well known since the development of quantum mechanics. With this comes the recognition that, at least in principal, almost all properties of materials can be addressed given suitable computational tools for solving this particular problem in quantum mechanics. Unfortunately, the electrons and nuclei that compose materials comprise a strongly interacting many body system, and this makes the direct solution of Schrodinger’s equation an extremely impractical proposition. Rather, as was stated concisely by Dirac (1929), progress depends on the development of sufficiently accurate, but tractable, approximate techniques.
KeywordsDensity Functional Theory Generalize Gradient Approximation Local Density Approximation Exact Diagonalization LAPW Method
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