dorsal/arxiv
View SchemaAccurate and concise atomic CI via generalization of analytic Laguerre type orbitals and examples of ab-initio error estimation for excited states
| Authors | Z. Xiong, N. C. Bacalis |
|---|---|
| Categories | |
| ArXiv ID | physics/0301062 |
| URL | https://arxiv.org/abs/physics/0301062 |
Abstract
We propose simple analytic, non-orthogonal but selectively orthogonalizable, generalized Laguerre type atomic orbitals, providing clear physical interpretation and near equivalent accuracy with numerical multi-configuration self-consistent field, to atomic configuration interaction calculations. By analyzing the general Eckart theorem we use their simple interpretation, via a thorough investigation in orbital space, to estimate, for the first time (the exact value being, or considered, unknown), an ab-initio energy uncertainty, i.e. proximity to the exact energy, for several excited atomic states known to have the danger to suffer from variational collapse.
{
"annotation_id": "79cdc6e7-6d5f-4612-bf29-02dc808ffd82",
"date_created": "2026-03-02T18:00:43.087000Z",
"date_modified": "2026-03-02T18:00:43.087000Z",
"file_hash": "3add370a6bfb25c97220f1ca81b710ad7c644a574eee314a9caa4f7757cf762a",
"private": false,
"record": {
"abstract": "We propose simple analytic, non-orthogonal but selectively orthogonalizable,\ngeneralized Laguerre type atomic orbitals, providing clear physical\ninterpretation and near equivalent accuracy with numerical multi-configuration\nself-consistent field, to atomic configuration interaction calculations. By\nanalyzing the general Eckart theorem we use their simple interpretation, via a\nthorough investigation in orbital space, to estimate, for the first time (the\nexact value being, or considered, unknown), an ab-initio energy uncertainty,\ni.e. proximity to the exact energy, for several excited atomic states known to\nhave the danger to suffer from variational collapse.",
"arxiv_id": "physics/0301062",
"authors": [
"Z. Xiong",
"N. C. Bacalis"
],
"categories": [
"physics.atom-ph",
"physics.comp-ph"
],
"title": "Accurate and concise atomic CI via generalization of analytic Laguerre type orbitals and examples of ab-initio error estimation for excited states",
"url": "https://arxiv.org/abs/physics/0301062"
},
"schema_id": "dorsal/arxiv",
"source": {
"execution_id": "42b58bdb-c28a-4d7d-8c1e-adae2a94d782",
"id": "arXiv Dataset IDs",
"type": "Model",
"variant": "snapshot-2026-03-01",
"version": "0.1.0"
},
"user_id": 1000002
}