ATLAS: A real-space finite-difference implementation of orbital-free density functional theory

摘要: Abstract Orbital-free density functional theory (OF-DFT) is a promising method for large-scale quantum mechanics simulation as it provides good balance of accuracy and computational cost. Its applicability to simulations has been aided by progress in constructing kinetic energy functionals local pseudopotentials. However, the widespread adoption OF-DFT requires further improvement its efficiency robustly implemented software. Here we develop real-space finite-difference (FD) numerical solution periodic systems. Instead traditional self-consistent method, powerful scheme minimization introduced solve Euler–Lagrange equation. Our approach engages both direct energy-minimization calculations. The coded into ATLAS software package benchmarked using systems solid Mg, Al, Al 3 Mg. test results show that our implementation can achieve high accuracy, efficiency, stability simulations.