A. Edelman | Searcharxiv

arXiv2021

Analysis of Fr\"ohlich bipolarons

Following a resurgence of interest in dilute superconductivity in polar semiconductors, we perform a variational calculation to probe the existence of Fr{\"o}hlich bipolarons in these materials. Our solution is capable of interpolating between the weak- and strong-coupling limits of the electron-phonon interaction. We predict bipolaron formation in solely the strong-coupling regime, and we are not aware of any existing materials at these parameter values. However, imposing an extrinsic electron size constraint to mimic confinement on the sub-micron scale produces binding in new parts of the phase diagram, including at weak coupling, within reach of the near-ferroelectric perovskites.

cond-mat.str-el↗

arXiv1994

Scalable Parallel Numerical Methods and Software Tools for Material Design

A new method of solution to the local spin density approximation to the electronic Schrödinger equation is presented. The method is based on an efficient, parallel, adaptive multigrid eigenvalue solver. It is shown that adaptivity is both necessary and sufficient to accurately solve the eigenvalue problem near the singularities at the atomic centers. While preliminary, these results suggest that direct real space methods may provide a much needed method for efficiently computing the forces in complex materials.

mtrl-th↗