Linear-scaling density-functional theory with tens of thousands of atoms: Expanding the scope and scale of calculations with ONETEP

摘要: ONETEP is an ab initio electronic structure package for total energy calculations within density-functional theory. It combines ‘linear scaling’, in that the computational effort scales only linearly with system size, ‘plane-wave’ accuracy, convergence of systematically improvable manner typical conventional plane-wave pseudopotential methods. We present recent progress on improving performance, and thus effect feasible scope scale, parallel computers comprising large clusters commodity servers. Our improvements make tens thousands atoms feasible, even fewer than 100 cores. Efficient scaling number cores demonstrated up to 32,768 64