dorsal/arxiv
View SchemaThe Kinetic Energy Density in Kohn-Sham Density Functional Theory
| Authors | Anirban Bhattacharyya, R. J. Furnstahl |
|---|---|
| Categories | |
| ArXiv ID | nucl-th/0408014 |
| URL | https://arxiv.org/abs/nucl-th/0408014 |
| DOI | 10.1016/j.nuclphysa.2004.10.008 |
| Journal | Nucl.Phys. A747 (2005) 268-294 |
Abstract
This work continues a program to systematically generalize the Skyrme Hartree-Fock method for medium and heavy nuclei by applying effective field theory (EFT) methods to Kohn-Sham density functional theory (DFT). When conventional Kohn-Sham DFT for Coulomb systems is extended beyond the local density approximation, the kinetic energy density tau is sometimes included in energy functionals in addition to the fermion density. However, a local (semi-classical) expansion of tau is used to write the energy as a functional of the density alone, in contrast to the Skyrme approach. The difference is manifested in different single-particle equations, which in the Skyrme case include a spatially varying effective mass. Here we show how to generalize the EFT framework for DFT derived previously to reconcile these approaches. A dilute gas of fermions with short-range interactions confined by an external potential serves as a model system for comparisons and for testing power-counting estimates of new contributions to the energy functional.
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"abstract": "This work continues a program to systematically generalize the Skyrme\nHartree-Fock method for medium and heavy nuclei by applying effective field\ntheory (EFT) methods to Kohn-Sham density functional theory (DFT). When\nconventional Kohn-Sham DFT for Coulomb systems is extended beyond the local\ndensity approximation, the kinetic energy density tau is sometimes included in\nenergy functionals in addition to the fermion density. However, a local\n(semi-classical) expansion of tau is used to write the energy as a functional\nof the density alone, in contrast to the Skyrme approach. The difference is\nmanifested in different single-particle equations, which in the Skyrme case\ninclude a spatially varying effective mass. Here we show how to generalize the\nEFT framework for DFT derived previously to reconcile these approaches. A\ndilute gas of fermions with short-range interactions confined by an external\npotential serves as a model system for comparisons and for testing\npower-counting estimates of new contributions to the energy functional.",
"arxiv_id": "nucl-th/0408014",
"authors": [
"Anirban Bhattacharyya",
"R. J. Furnstahl"
],
"categories": [
"nucl-th",
"cond-mat.str-el"
],
"doi": "10.1016/j.nuclphysa.2004.10.008",
"journal_ref": "Nucl.Phys. A747 (2005) 268-294",
"title": "The Kinetic Energy Density in Kohn-Sham Density Functional Theory",
"url": "https://arxiv.org/abs/nucl-th/0408014"
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