LSFBXC: Difference between revisions
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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. In other words, it is strictly necessary to optimize the Kohn-Sham orbitals using [[:Category:Electronic_minimization#Self-consistency_cycle|iterative methods]], e.g. {{TAGDEF|ALGO|Normal}}, and it is ''not'' possible to use [[:Category:Electronic_minimization#Direct_optimization|direct optimizers]], e.g. {{TAGDEF|ALGO|Conjugate}}, etc., as they require consistency between XC energy and XC potential. | ||
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 | 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 == | ||
Latest revision as of 08:15, 3 October 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. In other words, it is strictly necessary to optimize the Kohn-Sham orbitals using iterative methods, e.g. ALGO = Normal , and it is not possible to use direct optimizers, e.g. ALGO = Conjugate , etc., as they require consistency between XC energy and XC potential.
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, J. Chem. Theory Comput., 14(3), 1247-1253 (2018).
- ↑ Source free Bxc field patch by Moore et al.
- ↑ Moore, G. C., Horton, M. K., Kaplan, A. D., Ashour, O. A., Griffin, S. M., Persson, K. A. Noncollinear ground states of solids with a source-free exchange correlation functional, Phys. Rev. B, 111, 094417 (2025).