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    Gradient-expansion of the inhomogeneous electron gas revisited

    Mario Benites, Angel Rosado, and Efstratios Manousakis

    Phys. Rev. B 113, 115136 – Published 17 March, 2026

    DOI: https://doi.org/10.1103/mhrq-s8wr

    Abstract

    In the present work, we revisit the problem of the inhomogeneous electron gas under the influence of a weak external potential, which allows us to calculate the gradient corrections to the density functional within linear response, an approach known as the gradient-expansion approximation. To obtain the exchange (bx) and correlation (bc) contributions to the coefficient bxc, i.e., to the prefactor of the q2 term of the proper-polarization function, we revisited all the previous calculations and expose misconceptions which led to incorrect conclusions. We used various ways to apply a necessary regularization to the singular Coulomb interaction potential. We found that the separate exchange (bx) and correlation (bc) contributions to the coefficient bxc have regularization-scheme-dependent values even though the regulator is set to zero at the end of the calculation. This implies that it is impossible to define such a separation meaningfully. On the contrary, we found that when the regulator is set to zero at the end of the calculation, the combination bxc is regularization-scheme independent and, thus, has a unique value. We conclude that it is incorrect to separate those two terms when constructing a generalized-gradient-approximation (GGA) contribution to the density functional. This appears to be a common approach in most popular GGA functionals, where various constraints are applied to each contribution separately.

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