Orbital-free kinetic-energy functionals for first-principles molecular dynamics
- 15 February 1994
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 49 (8) , 5220-5226
- https://doi.org/10.1103/physrevb.49.5220
Abstract
We study a class of kinetic-energy functionals suitable for orbital-free first-principles molecular dynamics and assess their validity for the study of simple metals. With a simple functional which guarantees correct behavior to second order in perturbation theory and approximates higher-order terms, we find that for Na accuracy is already achieved, while Al is reasonably well described. The simple functional can be readily generalized to include higher-order terms.Keywords
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