2 papers
cond-mat.mtrl-sci2026
First-Principles Atomistic Structure and Dynamics of Polyethylene During High-Pressure Radical Polymerization via Machine Learning Force Fields
Bharatha K. Gunawardana, Teresa Shah, Bicha Azizova +6
Polyethylene (PE) is one of the most commonly used synthetic polymers. While the synthesis and processing protocols for PE are well established, precise experimental assignment of…
cond-mat.mtrl-sci2025
Orbitally-Resolved Mechanical Properties of Solids from Maximally Localized Wannier Functions
Ethan T. Ritz, Guru Khalsa, Hsin-Yu Ko +3
We present a technique for partitioning the total energy from a semi-local density functional theory calculation into contributions from individual electronic states in a localized…