Diffusion quantum Monte Carlo study of the equation of state and point defects in aluminum
Diffusion quantum Monte Carlo study of the equation of state and point defects in aluminum
The many-body diffusion quantum Monte Carlo (DMC) method with twist-averaged boundary conditions is used to calculate the ground-state equation of state and the energetics of point defects in fcc aluminum using supercells up to 1331 atoms. The DMC equilibrium lattice constant differs from experiment by 0.008 \AA{}, or 0.2$%$, while …