Some Recent Progresses in Density-Functional Theory: Efficiency, Accuracy, and Applicability

Authors: Yam, Chi-Yung; Zheng, Xiao; Chen, GuanHua

Source: Journal of Computational and Theoretical Nanoscience, Volume 3, Number 5, October 2006 , pp. 857-863(7)

Publisher: American Scientific Publishers

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Abstract:

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.

Keywords: LINEAR-SCALING; NEURAL NETWORKS; EXCHANGE-CORRELATION FUNCTIONAL; TIME-DEPENDENT DENSITY FUNCTIONAL THEORY; OPEN ELECTRONIC SYSTEMS

Document Type: Research article

DOI: http://dx.doi.org/10.1166/jctn.2006.028

Publication date: 2006-10-01

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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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