dorsal/arxiv
View SchemaRelevance of the slowly-varying electron gas to atoms, molecules, and solids
| Authors | John P. Perdew, Lucian A. Constantin, Espen Sagvolden, Kieron Burke |
|---|---|
| Categories | |
| ArXiv ID | quant-ph/0605062 |
| URL | https://arxiv.org/abs/quant-ph/0605062 |
| DOI | 10.1103/PhysRevLett.97.223002 |
Abstract
Under a certain scaling, the electron densities of finite systems become both large and slowly-varying, so that the gradient expansions of the density functionals for the Kohn-Sham kinetic and exchange energies become asymptotically exact to order $\nabla^2$. Neutral atoms of large $Z$ scale similarly, but a cusp correction at the nucleus requires generalizing the gradient expansion for exchange, producing the wrong gradient coefficient in the slowly-varying limit. Meta-generalized gradient approximations (meta-GGA's) recover both the slowly-varying and large-$Z$ limits. GGA correlation energies of large-Z atoms are found to be accurate.
{
"annotation_id": "c7c6ce6a-f680-4d57-ac57-e06680a44fcb",
"date_created": "2026-03-02T18:02:27.645000Z",
"date_modified": "2026-03-02T18:02:27.645000Z",
"file_hash": "e24139ceb7d4b54d4aeec21e8ea60b3511a8ee487f274a5210d09653167411c6",
"private": false,
"record": {
"abstract": "Under a certain scaling, the electron densities of finite systems become both\nlarge and slowly-varying, so that the gradient expansions of the density\nfunctionals for the Kohn-Sham kinetic and exchange energies become\nasymptotically exact to order $\\nabla^2$. Neutral atoms of large $Z$ scale\nsimilarly, but a cusp correction at the nucleus requires generalizing the\ngradient expansion for exchange, producing the wrong gradient coefficient in\nthe slowly-varying limit. Meta-generalized gradient approximations (meta-GGA\u0027s)\nrecover both the slowly-varying and large-$Z$ limits. GGA correlation energies\nof large-Z atoms are found to be accurate.",
"arxiv_id": "quant-ph/0605062",
"authors": [
"John P. Perdew",
"Lucian A. Constantin",
"Espen Sagvolden",
"Kieron Burke"
],
"categories": [
"quant-ph",
"cond-mat.mtrl-sci"
],
"doi": "10.1103/PhysRevLett.97.223002",
"title": "Relevance of the slowly-varying electron gas to atoms, molecules, and solids",
"url": "https://arxiv.org/abs/quant-ph/0605062"
},
"schema_id": "dorsal/arxiv",
"source": {
"execution_id": "e75df666-27bd-421f-afca-1475bcdb8f47",
"id": "arXiv Dataset IDs",
"type": "Model",
"variant": "snapshot-2026-03-01",
"version": "0.1.0"
},
"user_id": 1000002
}