dorsal/arxiv
View SchemaSingle-Particle Green Function Approach and Correlated Atomic or Molecular Orbitals
| Authors | Liqiang Wei |
|---|---|
| Categories | |
| ArXiv ID | physics/0412174 |
| URL | https://arxiv.org/abs/physics/0412174 |
Abstract
In this paper, we propose a generic and systematic approach for study of the electronic structure for atoms or molecules. In particular, we address the issue of single particle states, or orbitals, which should be one of the most important aspects of a quantum many-body theory. We argue that the single-particle $\it{Green}$ function provides a most general scheme for generating these single particle states or orbitals. We call them the $\it{correlated}$ atomic or molecular orbitals to make a distinction from those determined from $\it{Hartree-Fock}$ equation. We present the calculation of the single particle properties (i.e., the electron affinities $(EA's)$ and ionization potentials $(IP's)$) for the $H_{2}O$ molecule using the correlated molecular orbitals in the context of quantum chemistry with a second-order self energy. We also calculate the total ground state energy with a single $Slater$ wavefunction determined only from the hole states. Comparisons are made with available experimental data as well as with those from the $\it{Hartree-Fock}$ or density functional theory $(DFT)$ calculations. We conclude that the correlated atomic or molecular orbital approach provides a strictest and most powerful method for studying the single-particle properties of atoms or molecules. It also gives a better total energy than do the $\it{Hartree-Fock}$ and $\it{DFT}$ even at the single $\it{Slater}$ determinant level. It promises that a correlation theory based on the correlated atomic or molecular orbitals will become an approach which possesses the advantages and also overcomes their shortcomings of current quantum chemistry methods based on either the conventional quantum many-body theory or the $DFT$.
{
"annotation_id": "a5e91c13-41da-4aa3-b2b3-ae2154745b32",
"date_created": "2026-03-02T18:00:56.864000Z",
"date_modified": "2026-03-02T18:00:56.864000Z",
"file_hash": "0981559801b85378b13f492447f7211de147ad73f69091bf728c67789d263449",
"private": false,
"record": {
"abstract": "In this paper, we propose a generic and systematic approach for study of the\nelectronic structure for atoms or molecules. In particular, we address the\nissue of single particle states, or orbitals, which should be one of the most\nimportant aspects of a quantum many-body theory. We argue that the\nsingle-particle $\\it{Green}$ function provides a most general scheme for\ngenerating these single particle states or orbitals. We call them the\n$\\it{correlated}$ atomic or molecular orbitals to make a distinction from those\ndetermined from $\\it{Hartree-Fock}$ equation. We present the calculation of the\nsingle particle properties (i.e., the electron affinities $(EA\u0027s)$ and\nionization potentials $(IP\u0027s)$) for the $H_{2}O$ molecule using the correlated\nmolecular orbitals in the context of quantum chemistry with a second-order self\nenergy. We also calculate the total ground state energy with a single $Slater$\nwavefunction determined only from the hole states. Comparisons are made with\navailable experimental data as well as with those from the $\\it{Hartree-Fock}$\nor density functional theory $(DFT)$ calculations. We conclude that the\ncorrelated atomic or molecular orbital approach provides a strictest and most\npowerful method for studying the single-particle properties of atoms or\nmolecules. It also gives a better total energy than do the $\\it{Hartree-Fock}$\nand $\\it{DFT}$ even at the single $\\it{Slater}$ determinant level. It promises\nthat a correlation theory based on the correlated atomic or molecular orbitals\nwill become an approach which possesses the advantages and also overcomes their\nshortcomings of current quantum chemistry methods based on either the\nconventional quantum many-body theory or the $DFT$.",
"arxiv_id": "physics/0412174",
"authors": [
"Liqiang Wei"
],
"categories": [
"physics.chem-ph",
"cond-mat.other",
"cond-mat.soft",
"physics.atm-clus"
],
"title": "Single-Particle Green Function Approach and Correlated Atomic or Molecular Orbitals",
"url": "https://arxiv.org/abs/physics/0412174"
},
"schema_id": "dorsal/arxiv",
"source": {
"execution_id": "3762dd76-bb85-4925-aadc-5370477810e0",
"id": "arXiv Dataset IDs",
"type": "Model",
"variant": "snapshot-2026-03-01",
"version": "0.1.0"
},
"user_id": 1000002
}