dorsal/arxiv
View SchemaKinetically-balanced Gaussian Basis Set Approach to Relativistic Compton Profiles of Atoms
| Authors | Prerit Jaiswal, Alok Shukla |
|---|---|
| Categories | |
| ArXiv ID | physics/0703205 |
| URL | https://arxiv.org/abs/physics/0703205 |
| DOI | 10.1103/PhysRevA.75.022504 |
| Journal | Phys. Rev. A 75, 022504 (2007) |
Abstract
Atomic Compton profiles (CPs) are a very important property which provide us information about the momentum distribution of atomic electrons. Therefore, for CPs of heavy atoms, relativistic effects are expected to be important, warranting a relativistic treatment of the problem. In this paper, we present an efficient approach aimed at ab initio calculations of atomic CPs within a Dirac-Hartree-Fock (DHF) formalism, employing kinetically-balanced Gaussian basis functions. The approach is used to compute the CPs of noble gases ranging from He to Rn, and the results have been compared to the experimental and other theoretical data, wherever possible. The influence of the quality of the basis set on the calculated CPs has also been systematically investigated.
{
"annotation_id": "8ebf5318-186e-4bd4-b586-a796462f5e50",
"date_created": "2026-03-02T18:01:18.019000Z",
"date_modified": "2026-03-02T18:01:18.019000Z",
"file_hash": "483708891bda66704236b87efa5440ffab6c807edfddc36cbc2a4ee6f1fab533",
"private": false,
"record": {
"abstract": "Atomic Compton profiles (CPs) are a very important property which provide us\ninformation about the momentum distribution of atomic electrons. Therefore, for\nCPs of heavy atoms, relativistic effects are expected to be important,\nwarranting a relativistic treatment of the problem. In this paper, we present\nan efficient approach aimed at ab initio calculations of atomic CPs within a\nDirac-Hartree-Fock (DHF) formalism, employing kinetically-balanced Gaussian\nbasis functions. The approach is used to compute the CPs of noble gases ranging\nfrom He to Rn, and the results have been compared to the experimental and other\ntheoretical data, wherever possible. The influence of the quality of the basis\nset on the calculated CPs has also been systematically investigated.",
"arxiv_id": "physics/0703205",
"authors": [
"Prerit Jaiswal",
"Alok Shukla"
],
"categories": [
"physics.atom-ph",
"cond-mat.mtrl-sci"
],
"doi": "10.1103/PhysRevA.75.022504",
"journal_ref": "Phys. Rev. A 75, 022504 (2007)",
"title": "Kinetically-balanced Gaussian Basis Set Approach to Relativistic Compton Profiles of Atoms",
"url": "https://arxiv.org/abs/physics/0703205"
},
"schema_id": "dorsal/arxiv",
"source": {
"execution_id": "6338d0cb-401c-4b23-bea0-6f379b1f71e4",
"id": "arXiv Dataset IDs",
"type": "Model",
"variant": "snapshot-2026-03-01",
"version": "0.1.0"
},
"user_id": 1000002
}