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Kieron Burke and Lucas O. Wagner DFT in a nutshell International Journal of Quantum Chemistry 113

Version of Record online: 12 JUL 2012 | DOI: 10.1002/qua.24259

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Density functional theory (DFT) is a standard tool in quantum chemistry and solid-state physics, but is a mysterious black box to many users. This introduction reveals the basic machinery operating at the heart of DFT and offers simple conceptual and computational problems to further one's understanding of the material.

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