2 papers
cond-mat.mtrl-sci2026
Spin-polarized Energy Density Method from Spin-Density Functional Theory
Yang Dan, Dallas R. Trinkle
The energy density method is generalized to include spin polarization with the full formalism derived based on spin-density functional theory, which aims at decomposing the total e…
cond-mat.mtrl-sci2025
Core Energies in Isolated Edge and Mixed Dislocations in BCC Fe from First-principles Energy Density Method
Yang Dan, Dallas R. Trinkle
We use first-principles spin-polarized energy density method (EDM) to calculate the atomic energies in isolated edge, edge, $\frac{a_0}{2}[\bar1\bar…