A reverse-mode AD integrated KKR-CPA framework enables gradient-based inverse design of solid-state materials by optimizing continuous atomic compositions for any computable target property.
arXiv:2509.07180
1 Pith paper cite this work. Polarity classification is still indexing.
1
Pith paper citing it
fields
cond-mat.mtrl-sci 1years
2026 1verdicts
UNVERDICTED 1representative citing papers
citing papers explorer
-
A Differentiable DFT-Based Framework for Inverse Materials Design
A reverse-mode AD integrated KKR-CPA framework enables gradient-based inverse design of solid-state materials by optimizing continuous atomic compositions for any computable target property.