ATLAS: a real-space finite-difference implementation of orbital-free density functional theory
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Abstract: Orbital-free density functional theory (OF-DFT) is a promising method for large-scale quantum mechanics simulation as it provides a good balance of accuracy and computational cost. Its applicability to large-scale simulations has been aided by progress in constructing kinetic energy functionals and local pseudopotentials. However, the widespread adoption of OF-DFT requires further improvement in its efficiency and robustly implemented software. Here we develop a real-space finite-difference method for the numerical solution of OF-DFT in periodic systems. Instead of the traditional self-consistent method, a powerful scheme for energy minimization is introduced to solve the Euler--Lagrange equation. Our approach engages both the real-space finite-difference method and a direct energy-minimization scheme for the OF-DFT calculations. The method is coded into the ATLAS software package and benchmarked using periodic systems of solid Mg, Al, and AlMg. The test results show that our implementation can achieve high accuracy, efficiency, and numerical stability for large-scale simulations.
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Cited in
(8)- Efficient single-grid and multi-grid solvers for real-space orbital-free density functional theory
- eQE 2.0: subsystem DFT beyond GGA functionals
- Higher-order finite-difference formulation of periodic orbital-free density functional theory
- Introducing PROFESS 3.0: an advanced program for orbital-free density functional theory molecular dynamics simulations
- Multiconfiguration electron density function for the \texttt{ATSP}2K-package
- Augmented Lagrangian formulation of orbital-free density functional theory
- Quasi-continuum orbital-free density-functional theory: a route to multi-million atom non-periodic DFT calculation
- CONUNDrum: a program for orbital-free density functional theory calculations
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