Real-space formulation of the stress tensor for $\mathcal{O}(N)$ density functional theory: application to high temperature calculations

Abhiraj Sharma, Sebastien Hamel, Mandy Bethkenhagen +2

We present an accurate and efficient real-space formulation of the Hellmann-Feynman stress tensor for $\mathcal{O}(N)$ Kohn-Sham density functional theory (DFT). While applicable a…