Projects & Grants

Internal Grant Competition DGC

Simulations of 2D materials by quantum Monte Carlo
Project Id19
Main solverMgr. Roman Fanta
Period9/2021 - 2/2023
ProviderKatedra fyziky, DGC
AnotationMaterials science of low dimensional materials containing transition metals is hampered by the inability of mainstream approximate methods (like DFT) to correctly predict some of their key physical properties (e.g., band gaps). The project will focus on state-of-the-art benchmark computations of band gaps in challenging and promising 2D materials (MXenes) by nonempirical many body quantum Monte Carlo method. Results will provide important directions for fundamental research of such 2D materials.