dorsal/arxiv
View SchemaConstrained Molecular Dynamics Simulations of Atomic Ground-States
| Authors | Sachie Kimura, Aldo Bonasera |
|---|---|
| Categories | |
| ArXiv ID | physics/0409008 |
| URL | https://arxiv.org/abs/physics/0409008 |
| DOI | 10.1103/PhysRevA.72.014703 |
Abstract
Constrained molecular dynamics(CoMD) model, previously introduced for nuclear dynamics, has been extended to the atomic structure and collision calculations. Quantum effects corresponding to the Pauli and Heisenberg principle are enforced by constraints, in a parameter-free way. Our calculations for small atomic system, H, He, Li, Be, F reproduce the ground-state binding energies within 3%, compared with the results of quantum mechanical Hartree-Fock calculations.
{
"annotation_id": "c65601e7-6c86-464c-97a7-56a2dbabb1fe",
"date_created": "2026-03-02T18:00:53.733000Z",
"date_modified": "2026-03-02T18:00:53.733000Z",
"file_hash": "c468b9fa2f85f6adfef8daa42643fc580eecbe4150f552aa2d5b29db4ffe6386",
"private": false,
"record": {
"abstract": "Constrained molecular dynamics(CoMD) model, previously introduced for nuclear\ndynamics, has been extended to the atomic structure and collision calculations.\nQuantum effects corresponding to the Pauli and Heisenberg principle are\nenforced by constraints, in a parameter-free way. Our calculations for small\natomic system, H, He, Li, Be, F reproduce the ground-state binding energies\nwithin 3%, compared with the results of quantum mechanical Hartree-Fock\ncalculations.",
"arxiv_id": "physics/0409008",
"authors": [
"Sachie Kimura",
"Aldo Bonasera"
],
"categories": [
"physics.atom-ph",
"nucl-th",
"physics.plasm-ph"
],
"doi": "10.1103/PhysRevA.72.014703",
"title": "Constrained Molecular Dynamics Simulations of Atomic Ground-States",
"url": "https://arxiv.org/abs/physics/0409008"
},
"schema_id": "dorsal/arxiv",
"source": {
"execution_id": "0a522467-1e27-422c-881e-dc948193ed16",
"id": "arXiv Dataset IDs",
"type": "Model",
"variant": "snapshot-2026-03-01",
"version": "0.1.0"
},
"user_id": 1000002
}