A review on non-relativistic fully numerical electronic structure calculations on atoms and diatomic molecules

Show simple item record

dc.contributor University of Helsinki, Department en
dc.contributor.author Lehtola, Susi
dc.date.accessioned 2020-02-05T14:06:01Z
dc.date.available 2020-02-05T14:06:01Z
dc.date.issued 2019-10-05
dc.identifier.citation Lehtola , S 2019 , ' A review on non-relativistic fully numerical electronic structure calculations on atoms and diatomic molecules ' , International Journal of Quantum Chemistry , vol. 119 , no. 19 , 25968 . https://doi.org/10.1002/qua.25968 en
dc.identifier.issn 0020-7608
dc.identifier.other PURE: 126385020
dc.identifier.other PURE UUID: 6e3d9c51-49e6-45d4-8a4a-d9e4e5f234cb
dc.identifier.other ArXiv: http://arxiv.org/abs/1902.01431v2
dc.identifier.other WOS: 000481901600004
dc.identifier.other ORCID: /0000-0001-6296-8103/work/61898983
dc.identifier.uri http://hdl.handle.net/10138/311125
dc.description.abstract The need for accurate calculations on atoms and diatomic molecules is motivated by the opportunities and challenges of such studies. The most commonly used approach for all-electron electronic structure calculations in general-the linear combination of atomic orbitals (LCAO) method-is discussed in combination with Gaussian, Slater a.k.a. exponential, and numerical radial functions. Even though LCAO calculations have major benefits, their shortcomings motivate the need for fully numerical approaches based on, for example, finite differences, finite elements, or the discrete variable representation, which are also briefly introduced. Applications of fully numerical approaches for general molecules are briefly reviewed, and their challenges are discussed. It is pointed out that the high level of symmetry present in atoms and diatomic molecules can be exploited to fashion more efficient fully numerical approaches for these special cases, after which it is possible to routinely perform all-electron Hartree-Fock and density functional calculations directly at the basis set limit on such systems. Applications of fully numerical approaches to calculations on atoms as well as diatomic molecules are reviewed. Finally, a summary and outlook is given. en
dc.format.extent 31
dc.language.iso eng
dc.relation.ispartof International Journal of Quantum Chemistry
dc.rights en
dc.subject physics.chem-ph en
dc.subject physics.comp-ph en
dc.subject 116 Chemical sciences en
dc.title A review on non-relativistic fully numerical electronic structure calculations on atoms and diatomic molecules en
dc.type Review Article
dc.identifier.doi https://doi.org/10.1002/qua.25968
dc.type.uri info:eu-repo/semantics/other
dc.contributor.pbl
dc.contributor.pbl

Files in this item

Total number of downloads: Loading...

Files Size Format View
1902.01431.pdf 1.728Mb PDF View/Open

This item appears in the following Collection(s)

Show simple item record