Accurate Density Functional with Correct Formal Properties: A Step Beyond the Generalized Gradient Approximation
- 22 March 1999
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 82 (12) , 2544-2547
- https://doi.org/10.1103/physrevlett.82.2544
Abstract
We approximate the exchange-correlation energy of density functional theory as a controlled extrapolation from the slowly varying limit. While generalized gradient approximations (GGA's) require only the local density and its first gradient as input, our meta-GGA also requires the orbital kinetic energy density. Its exchange energy component recovers the fourth-order gradient expansion, while its correlation energy is free of self-interaction error. Molecular atomization energies and metal surface energies are significantly improved over GGA, while lattice constants are little changed.Keywords
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