Return to search results
NIST Atomic Reference Data for Electronic Structure Calculations - SRD 141
Atomic Reference Data for Electronic Structure Calculations contains total energies, partial energies and orbital eigenvalues for the atoms hydrogen through uranium, as computed in several standard variants of density-functional theory, both non-relativistic and relativistic. This data has been calculated to micro-Hartree accuracy to provide a benchmark for electronic structure calculations.
Complete Metadata
| @type | dcat:Dataset |
|---|---|
| accessLevel | public |
| accrualPeriodicity | irregular |
| bureauCode |
[
"006:55"
]
|
| contactPoint |
{
"fn": "Eric L. Shirley",
"hasEmail": "mailto:eric.shirley@nist.gov"
}
|
| description | Atomic Reference Data for Electronic Structure Calculations contains total energies, partial energies and orbital eigenvalues for the atoms hydrogen through uranium, as computed in several standard variants of density-functional theory, both non-relativistic and relativistic. This data has been calculated to micro-Hartree accuracy to provide a benchmark for electronic structure calculations. |
| distribution |
[
{
"title": "DOI Access to NIST Atomic Reference Data for Electronic Structure Calculations - SRD 141",
"format": "text/html",
"accessURL": "https://dx.doi.org/10.18434/T4ZP4F",
"mediaType": "text/html",
"description": "DOI Access to NIST Atomic Reference Data for Electronic Structure Calculations - SRD 141"
}
]
|
| identifier | FDB59097467C5200E043065706813E54132 |
| keyword |
[
"Dirac",
"atomic structures",
"atoms",
"chemicals",
"clusters",
"computational physics",
"condensed matters",
"coulombs",
"density functional",
"differentials",
"eigen value",
"electronic structures",
"electronics",
"gases",
"local densities",
"molecule",
"orbitals",
"periodic tables",
"physical",
"relativistics",
"solid states",
"theoretical physics"
]
|
| landingPage | https://www.nist.gov/pml/data/atomic-reference-data-electronic-structure-calculations |
| language |
[
"en"
]
|
| license | https://www.nist.gov/open/license |
| modified | 2009-03-01 00:00:00 |
| programCode |
[
"006:052"
]
|
| publisher |
{
"name": "National Institute of Standards and Technology",
"@type": "org:Organization"
}
|
| references |
[
"http://physics.nist.gov/PhysRefData/DFTdata/intro.html"
]
|
| theme |
[
"Atomic / molecular / quantum",
"Physics:Condensed matter",
"Physics:Electron physics",
"Standards:Reference data"
]
|
| title | NIST Atomic Reference Data for Electronic Structure Calculations - SRD 141 |
