Title: Development of self-consistent pseudopotentials and PAW datasets for meta-GGA exchange-correlation functionals

Within generalized density functional theory, recent developments of functionals which depend upon the kinetic energy density, such as the r²SCAN form,¹  promise significant  improvement in the computational representation of real material properties. In order to implement these forms within planewave codes, it is necessary to use pseudopotentials, ideally constructed with the same exchange-correlation functional, as has been implemented for the projector augmented wave (PAW) formalism in the ATOMPAW code.²  This was accomplished with the help of an efficient solver for the self-consistent radial bound states of each atom, based on cubic spline interpolation.

Supported by NSF grant DMR-1940324.

¹J. W. Furness, et al., J. Phys. Chem. Lett. 11, 8208 (2020).

²N. A. W. Holzwarth, et al., Comp. Phys. Comm. 135, 329 (2001)