2 papers
cond-mat.mtrl-sci2026
LatticeMind: A Validation-Gated Agentic Framework for Density Functional Theory Workflows
Nathaniel M. Vegh, Yu Zhu, Raphaël J. Prentki +3
First-principles calculations are rarely single solver calls: they are multistage workflows in which structures, settings, and saved densities must pass correctly between dependent…
cond-mat.mes-hall2026
First-principles predictions of band alignment in strained Si/Si1-xGex and Ge/Si1-xGex heterostructures
Nathaniel M. Vegh, Pericles Philippopoulos, Raphaël J. Prentki +4
Accurate band offsets are essential for predictive continuum modeling of nanostructures such as quantum wells and quantum dots formed in strained Si/Si1-xGex and Ge/Si1-xGex hetero…