Kavli Affiliate: Jeffrey B. Neaton | First 5 Authors: Stephen E. Gant, Jonah B. Haber, Marina R. Filip, Francisca Sagredo, Dahvyd Wing | Summary: The dependence of ab initio many-body perturbation theory within the $GW$ approximation on the eigensystem used in calculating quasiparticle corrections limits this method’s predictive power. Here, we investigate the accuracy of […]

Kavli Affiliate: Kristin A. Persson | First 5 Authors: Jimmy-Xuan Shen, Haoming Howard Li, Ann Rutt, Matthew K. Horton, Kristin A. Persson | Summary: To accelerate the development of novel ion-conducting materials, we present a general graph-theoretic analysis framework for ion migration in any crystalline structure. The nodes of the graph represent metastable sites of […]

Kavli Affiliate: Kristin A. Persson | First 5 Authors: Jimmy-Xuan Shen, Haoming Howard Li, Ann C. Rutt, Matthew K. Horton, Kristin A. Persson | Summary: We present a graph-theoretic analysis framework for ion migration in solid-state materials. The nodes of the graph are the metastable sites of the cation and the edges are discrete migration […]