LSFBXC
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 reports the present implementation using LSFBXC (authored by Marie-Therese Huebsch).
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).