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arXiv · 0809.4798

Constraint-based, Single-point Approximate Kinetic Energy Functionals

V. V. Karasiev·R. S. Jones·S. B. Trickey·Frank E. Harris
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Abstract

We present a substantial extension of our constraint-based approach for development of orbital-free (OF) kinetic-energy (KE) density functionals intended for the calculation of quantum-mechanical forces in multi-scale molecular dynamics simulations. Suitability for realistic system simulations requires that the OF-KE functional yield accurate forces on the nuclei yet be relatively simple. We therefore require that the functionals be based on DFT constraints, local, dependent upon a small number of parameters fitted to a training set of limited size, and applicable beyond the scope of the training set. Our previous "modified conjoint" generalized-gradient-type functionals were constrained to producing a positive-definite Pauli potential. Though distinctly better than several published GGA-type functionals in that they gave semi-quantitative agreement with Born-Oppenheimer forces from full Kohn-Sham results, those modified conjoint functionals suffer from unphysical singularities at the nuclei. Here we show how to remove such singularities by introducing higher-order density derivatives. We give a simple illustration of such a functional used for the dissociation energy as a function of bond length for selected molecules.

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V. V. Karasiev, R. S. Jones, S. B. Trickey, Frank E. Harris. 2008-09-27. Constraint-based, Single-point Approximate Kinetic Energy Functionals. https://doi.org/10.1103/physrevb.80.245120

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