2 papers
cond-mat.mtrl-sci2026
Stress-based structure optimization for a range-separated hybrid van der Waals density functional
Per Hyldgaard, Yunqi Shao, Raul Quintero-Monsebaiz +1
Complex matter, often partly soft and pliable, is the generic form of material systems. We must therefore generally call on density functional theory (DFT) to first predict the ato…
cond-mat.stat-mech2025
Collective Buckling in Metal-Organic Framework Materials
Nico Hahn, Lars Öhrström, R. Matthias Geilhufe
We develop a framework to describe collective buckling in metal-organic frameworks (MOFs). Starting from the microscopic structure of a single organic linker, we define a buckling…