LSFBXC: Difference between revisions
(Created page with "{{TAGDEF| LSFBXC |.TRUE. {{!}} .FALSE.|.FALSE.}} Description: Removes sources and drains from the exchange-correlation B field. ---- With {{TAG|LSFBXC}}=T, the sources and drains are removed from the exchange-correlation (XC) B field{{cite|sharma:jctc:2018}} at each step of the electronic minimization. Thus, any XC potential can be constrained to correspond to a Maxwellian magnetic field at the cost of becoming a potential-only XC functional, sinc...") |
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With {{TAG|LSFBXC}}=T, the sources and drains are removed from the exchange-correlation (XC) B field{{cite|sharma:jctc:2018}} at each step of the electronic minimization. Thus, any [[XC functional|XC potential]] can be constrained to correspond to a Maxwellian magnetic field at the cost of becoming a potential-only [[XC functional]], since there is no correction applied to the XC energy. | With {{TAG|LSFBXC}}=T, the sources and drains are removed from the exchange-correlation (XC) B field{{cite|sharma:jctc:2018}} at each step of the electronic minimization. Thus, any [[XC functional|XC potential]] can be constrained to correspond to a Maxwellian magnetic field at the cost of becoming a potential-only [[XC functional]], since there is no correction applied to the XC energy. | ||
Moore et al. implemented the same feature in a parallel work{{cite|guy:patch:2024}}{{cite|guy:arxiv:2024}} and performed more extensive applications. Whether the two implementations are identical has not been tested, and no publication is associated with the present implementation (by Marie-Therese Huebsch) using {{TAG|LSFBXC}}. | |||
== Related tags and articles == | == Related tags and articles == | ||
{{TAG|XC}}, {{TAG|GGA}} | {{TAG|XC}}, {{TAG|GGA}} | ||
==References== | |||
[[Category:INCAR tag]][[Category:Exchange-correlation functionals]][[Category:Magnetism]] | [[Category:INCAR tag]][[Category:Exchange-correlation functionals]][[Category:Magnetism]] | ||
Latest revision as of 20:04, 20 January 2025
LSFBXC = .TRUE. | .FALSE.
Default: LSFBXC = .FALSE.
Description: Removes sources and drains from the exchange-correlation B field.
With LSFBXC=T, the sources and drains are removed from the exchange-correlation (XC) B field[1] at each step of the electronic minimization. Thus, any XC potential can be constrained to correspond to a Maxwellian magnetic field at the cost of becoming a potential-only XC functional, since there is no correction applied to the XC energy.
Moore et al. implemented the same feature in a parallel work[2][3] and performed more extensive applications. Whether the two implementations are identical has not been tested, and no publication is associated with the present implementation (by Marie-Therese Huebsch) using LSFBXC.
Related tags and articles
References
- ↑ Sharma, S., Gross, E. K. U., Sanna, A., and Dewhurst, J. K., Source-free exchange-correlation magnetic fields in density functional theory, Journal of chemical theory and computation, 14(3), 1247-1253 (2018).
- ↑ Source free Bxc field patch by Moore et al.
- ↑ Moore, G. C., Horton, M. K., Kaplan, A. D., Griffin, S. M., Persson, K. A. Realistic non-collinear ground states of solids with source-free exchange correlation functional, arXiv:2310.00114v2 (2024).