Machine-learning semi-local density functional theory for many-body lattice models at zero and finite temperature

no code implementations • 9 Mar 2021 • James Nelson, Rajarshi Tiwari, Stefano Sanvito

In contrast, at finite temperature the same relation is defined between the Helmholtz free energy and the equilibrium site occupation.

Strongly Correlated Electrons Disordered Systems and Neural Networks Quantum Physics

Atomistic simulations of surface reactions in ultra-high-temperature ceramics: O2, H2O and CO adsorption and dissociation on ZrB2 (0001) surfaces

no code implementations • 18 Jan 2021 • Yanhui Zhang, Stefano Sanvito

Understanding surface reactivity is crucial in many fields, going from heterogeneous catalysis to materials oxidation and corrosion.

Materials Science