Browsing Theoretical and Applied Physics by Author "Iyomo, Irewole"

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Towards a New Exchange-Correlation Density Functional for more Accurate Band Gap Predictions

Iyomo, Irewole (2016-06-17)

Density-Functional Theory (DFT) offers a simplification to electronic structure problems by using the electron density instead of the wave-function. Unlike the wave-function which is a function of 3N variables (excluding ...