English

A Phase Space Electronic Structure View of The Solid State

Chemical Physics 2026-08-06 v1

Abstract

We develop a phase space electronic structure view of the solid state, where electronic bands are parameterized by both nuclear position Q\mathbf{Q} and nuclear momentum Π\mathbf{\Pi} (rather than the standard practice of only Q\mathbf{Q}). Within this phase space, non-Born-Oppenheimer electronic structure context, we prove a nuclear wavevector (q\mathbf{q})-dependent version of Nafie's equality relating the change in electronic momentum as a function of nuclear momentum, p/Πq\partial \langle\mathbf{p}\rangle/\partial \mathbf{\Pi}_q, to the change in electronic position as a function of nuclear position, r/Qq\partial \langle\mathbf{r}\rangle/\partial \mathbf{Q}q. Furthermore, we show how information about electron-phonon interactions, specifically nuclear-induced electronic momentum, can be extracted from simple band structure calculations -- without Berry curvature calculations.

Cite

@article{arxiv.2608.06260,
  title  = {A Phase Space Electronic Structure View of The Solid State},
  author = {Nadine Bradbury and Joseph Subotnik},
  journal= {arXiv preprint arXiv:2608.06260},
  year   = {2026}
}

Comments

18 pages, 2 figures, main text and SM