Some Recent Progresses in Density-Functional Theory: Efficiency, Accuracy, and Applicability
Three new developments of density functional theory are reported here. First, we have developed a highly efficient first-principles method for excited electronic states, whose computational time scales linearly with the system size. Secondly, Neural Networks is introduced to construct the exchange-correlation functional of density functional theory; and lastly, a rigorous first-principles formalism has been established for open electronic systems.
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Document Type: Research Article
Publication date: October 1, 2006
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- Journal of Computational and Theoretical Nanoscience is an international peer-reviewed journal with a wide-ranging coverage, consolidates research activities in all aspects of computational and theoretical nanoscience into a single reference source. This journal offers scientists and engineers peer-reviewed research papers in all aspects of computational and theoretical nanoscience and nanotechnology in chemistry, physics, materials science, engineering and biology to publish original full papers and timely state-of-the-art reviews and short communications encompassing the fundamental and applied research.
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