ERKALE - A flexible program package for X-ray properties of atoms and molecules

Tutkimustuotos: ArtikkelijulkaisuArtikkeliTieteellinenvertaisarvioitu

Alkuperäiskielienglanti
LehtiJournal of Computational Chemistry
Vuosikerta33
Numero18
Sivut1572-1585
Sivumäärä14
ISSN0192-8651
DOI - pysyväislinkit
TilaJulkaistu - 2012
OKM-julkaisutyyppiA1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä, vertaisarvioitu

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@article{5caef56075e14a36b47c8198b3f39946,
title = "ERKALE - A flexible program package for X-ray properties of atoms and molecules",
keywords = "electronic structure, density-functional theory, Hardree-Fock, Compton scattering, electron momentum density, X-ray absorption, X-ray Raman Scattering, time-dependent density-junctional theory, completeness optimization, DENSITY-FUNCTIONAL THEORY, GENERALIZED GRADIENT APPROXIMATION, MULTIRESOLUTION QUANTUM-CHEMISTRY, LEVEL-CORRELATED CALCULATIONS, STATIC-EXCHANGE CALCULATIONS, POLARIZED BASIS-SETS, GAUSSIAN-BASIS-SET, K-EDGE SPECTRUM, AB-INITIO, NUMERICAL-INTEGRATION, 114 Physical sciences, 113 Computer and information sciences",
author = "Jussi Lehtola and Mikko Hakala and Arto Sakko and Keijo H{\"a}m{\"a}l{\"a}inen",
year = "2012",
doi = "10.1002/jcc.22987",
language = "English",
volume = "33",
pages = "1572--1585",
journal = "Journal of Computational Chemistry",
issn = "0192-8651",
publisher = "Wiley",
number = "18",

}

ERKALE - A flexible program package for X-ray properties of atoms and molecules. / Lehtola, Jussi; Hakala, Mikko; Sakko, Arto; Hämäläinen, Keijo.

julkaisussa: Journal of Computational Chemistry, Vuosikerta 33, Nro 18, 2012, s. 1572-1585.

Tutkimustuotos: ArtikkelijulkaisuArtikkeliTieteellinenvertaisarvioitu

TY - JOUR

T1 - ERKALE - A flexible program package for X-ray properties of atoms and molecules

AU - Lehtola, Jussi

AU - Hakala, Mikko

AU - Sakko, Arto

AU - Hämäläinen, Keijo

PY - 2012

Y1 - 2012

KW - electronic structure

KW - density-functional theory

KW - Hardree-Fock

KW - Compton scattering

KW - electron momentum density

KW - X-ray absorption

KW - X-ray Raman Scattering

KW - time-dependent density-junctional theory

KW - completeness optimization

KW - DENSITY-FUNCTIONAL THEORY

KW - GENERALIZED GRADIENT APPROXIMATION

KW - MULTIRESOLUTION QUANTUM-CHEMISTRY

KW - LEVEL-CORRELATED CALCULATIONS

KW - STATIC-EXCHANGE CALCULATIONS

KW - POLARIZED BASIS-SETS

KW - GAUSSIAN-BASIS-SET

KW - K-EDGE SPECTRUM

KW - AB-INITIO

KW - NUMERICAL-INTEGRATION

KW - 114 Physical sciences

KW - 113 Computer and information sciences

U2 - 10.1002/jcc.22987

DO - 10.1002/jcc.22987

M3 - Article

VL - 33

SP - 1572

EP - 1585

JO - Journal of Computational Chemistry

JF - Journal of Computational Chemistry

SN - 0192-8651

IS - 18

ER -