Author

J. Perdew

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Preprint Oct 2026

Is there a density-gradient expansion for the electronic exchange energy?

An old but recurring question in ground-state density functional theory, relevant to the construction of density functional approximations, is the existence of a second-order gradient expansion for the exchange energy that is exact for densities that vary slowly over space. Here we will argue that there is such an expa...

J. Perdew, Timo Lebeda, R. Maniar et al. · 1 citation · ⚡1

Open access Aug 2026

The rocky path of DFT into chemistry-Discussions at a symposium and reflections on a circular journey in honor of Axel Becke 1953-2025.

We summarize a recent symposium on density functional theory for electronic structure in chemical applications and honor a key contributor, Axel Becke. The theory of electronic structure is entirely quantum mechanical and, in its original wave function form, runs into mathematical and numerical problems due to high spa...

S. Nordholm, E. Baerends, Kieron Burke et al. · Journal of Chemical Physics · 1 citation

Preprint Sep 2026

Balanced and broadly-normed meta-generalized gradient approximation

Conventional semi-local density functional approximations for the exchange-correlation energy systematically underestimate fundamental band gaps. Advanced meta-generalized gradient approximations (meta-GGAs) can partially overcome this limitation through their orbital dependence via the kinetic energy density. In princ...

Yan-Yong Wang, Chandra Shahi, J. Perdew et al. · 1 citation