Porovnání FNDMC a GW publikováno v JCP

Benchmarking fundamental gap of Sc2C(OH)2 MXene by many-body methods (AIP) Matúš Dubecký, Stanislav Minárik, and František Karlický Abstract Sc2C(OH)2 is a prototypical non-magnetic member of MXenes, a promising transition-metal-based 2D materials family, with a direct band gap. We provide here benchmark of its fundamental gap ∆ obtained from many-body GW and fixed-node diffusion Monte Carlo…