Communication: Two types of flat-planes conditions in density functional theory
(2016) JOURNAL OF CHEMICAL PHYSICS. 145(3).- abstract
- Using results from atomic spectroscopy, we show that there are two types of flat-planes conditions. The first type of flat-planes condition occurs when the energy as a function of the number of electrons of each spin, Nα and Nβ, has a derivative discontinuity on a line segment where the number of electrons, Nα + Nβ, is an integer. The second type of flat-planes condition occurs when the energy has a derivative discontinuity on a line segment where the spin polarization, Nα – Nβ, is an integer, but does not have a discontinuity associated with an integer number of electrons. Type 2 flat planes are rare—we observed just 15 type 2 flat-planes conditions out of the 4884 cases we tested—but their mere existence has implications for the design of exchange-correlation energy density functionals. To facilitate the development of functionals that have the correct behavior with respect to both fractional number of electrons and fractional spin polarization, we present a dataset for the chromium atom and its ions that can be used to test new functionals.
Please use this url to cite or link to this publication:
http://hdl.handle.net/1854/LU-8532317
- author
- Xiaotian Derrick Yang, Anand HG Patel, Ramón Alain Miranda-Quintana, Farnaz Heidar Zadeh, Cristina E González-Espinoza and Paul W Ayers
- organization
- year
- 2016
- type
- journalArticle (original)
- publication status
- published
- subject
- keyword
- APPROXIMATIONS, SYMMETRY, CR
- journal title
- JOURNAL OF CHEMICAL PHYSICS
- J. Chem. Phys.
- volume
- 145
- issue
- 3
- article number
- 031102
- pages
- 4 pages
- Web of Science type
- Article
- Web of Science id
- 000381384300002
- JCR category
- PHYSICS, ATOMIC, MOLECULAR & CHEMICAL
- JCR impact factor
- 2.965 (2016)
- JCR rank
- 10/35 (2016)
- JCR quartile
- 2 (2016)
- ISSN
- 0021-9606
- 1089-7690
- DOI
- 10.1063/1.4958636
- language
- English
- UGent publication?
- yes
- classification
- A1
- copyright statement
- I have transferred the copyright for this publication to the publisher
- id
- 8532317
- handle
- http://hdl.handle.net/1854/LU-8532317
- date created
- 2017-09-26 12:21:50
- date last changed
- 2018-01-29 12:12:55
@article{8532317, abstract = {Using results from atomic spectroscopy, we show that there are two types of flat-planes conditions. The first type of flat-planes condition occurs when the energy as a function of the number of electrons of each spin, N\ensuremath{\alpha} and N\ensuremath{\beta}, has a derivative discontinuity on a line segment where the number of electrons, N\ensuremath{\alpha} + N\ensuremath{\beta}, is an integer. The second type of flat-planes condition occurs when the energy has a derivative discontinuity on a line segment where the spin polarization, N\ensuremath{\alpha} -- N\ensuremath{\beta}, is an integer, but does not have a discontinuity associated with an integer number of electrons. Type 2 flat planes are rare---we observed just 15 type 2 flat-planes conditions out of the 4884 cases we tested---but their mere existence has implications for the design of exchange-correlation energy density functionals. To facilitate the development of functionals that have the correct behavior with respect to both fractional number of electrons and fractional spin polarization, we present a dataset for the chromium atom and its ions that can be used to test new functionals.}, articleno = {031102}, author = {Yang, Xiaotian Derrick and Patel, Anand HG and Miranda-Quintana, Ram{\'o}n Alain and Heidar Zadeh, Farnaz and Gonz{\'a}lez-Espinoza, Cristina E and Ayers, Paul W}, issn = {0021-9606}, journal = {JOURNAL OF CHEMICAL PHYSICS}, keyword = {APPROXIMATIONS,SYMMETRY,CR}, language = {eng}, number = {3}, pages = {4}, title = {Communication: Two types of flat-planes conditions in density functional theory}, url = {http://dx.doi.org/10.1063/1.4958636}, volume = {145}, year = {2016}, }
- Chicago
- Yang, Xiaotian Derrick, Anand HG Patel, Ramón Alain Miranda-Quintana, Farnaz Heidar Zadeh, Cristina E González-Espinoza, and Paul W Ayers. 2016. “Communication: Two Types of Flat-planes Conditions in Density Functional Theory.” Journal of Chemical Physics 145 (3).
- APA
- Yang, X. D., Patel, A. H., Miranda-Quintana, R. A., Heidar Zadeh, F., González-Espinoza, C. E., & Ayers, P. W. (2016). Communication: Two types of flat-planes conditions in density functional theory. JOURNAL OF CHEMICAL PHYSICS, 145(3).
- Vancouver
- 1.Yang XD, Patel AH, Miranda-Quintana RA, Heidar Zadeh F, González-Espinoza CE, Ayers PW. Communication: Two types of flat-planes conditions in density functional theory. JOURNAL OF CHEMICAL PHYSICS. 2016;145(3).
- MLA
- Yang, Xiaotian Derrick, Anand HG Patel, Ramón Alain Miranda-Quintana, et al. “Communication: Two Types of Flat-planes Conditions in Density Functional Theory.” JOURNAL OF CHEMICAL PHYSICS 145.3 (2016): n. pag. Print.