Some Recent Progresses in Density-Functional Theory: Efficiency, Accuracy, and Applicability
نویسندگان
چکیده
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 exchangecorrelation functional of density functional theory; and lastly, a rigorous first-principles formalism has been established for open electronic systems.
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