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A. C. Cancio, Chris E. Wagner and Shaun A. Wood Laplacian-based models for the exchange energy International Journal of Quantum Chemistry 112

Article first published online: 26 JUN 2012 | DOI: 10.1002/qua.24230

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Development of simple, accurate density functional theories for molecules and solids is of highest interest in quantum chemistry. A standard approach—building models from the local density and its gradient—is updated to use a hybrid of the density gradient and Laplacian. This better represents the underlying physics of the exchange-correlation hole and obtains a more robust parameter with which to work, shown here by exchange potential calculations for small atoms.

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