Journal
JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE
Volume 3, Issue 5, Pages 857-863Publisher
AMER SCIENTIFIC PUBLISHERS
DOI: 10.1166/jctn.2006.028
Keywords
linear-scaling; neural networks; exchange-correlation functional; time-dependent density functional theory; open electronic systems
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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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