October 28, 2018 | J. J. Mortensen, L. B. Hansen, K. W. Jacobsen
This paper presents a real-space grid implementation of the Projector Augmented Wave (PAW) method for Density Functional Theory (DFT) calculations. The method uses uniform 3D real-space grids to represent wave functions, densities, and potentials, allowing for flexible boundary conditions, efficient multigrid algorithms for solving Poisson and Kohn-Sham equations, and parallelization using simple real-space domain decomposition. The PAW method is used to perform all-electron calculations with smooth valence wave functions on relatively coarse grids. The accuracy of the method is demonstrated by calculating atomization energies of twenty small molecules and the bulk modulus and lattice constants of bulk aluminum. The computational efficiency of the method is comparable to standard plane-wave methods, but it requires more memory. The paper also discusses the implementation details, including the use of the double grid technique for localized functions and the construction of soft compensation charges. The authors show that the method converges systematically with grid spacing and provides excellent agreement with full all-electron calculations.This paper presents a real-space grid implementation of the Projector Augmented Wave (PAW) method for Density Functional Theory (DFT) calculations. The method uses uniform 3D real-space grids to represent wave functions, densities, and potentials, allowing for flexible boundary conditions, efficient multigrid algorithms for solving Poisson and Kohn-Sham equations, and parallelization using simple real-space domain decomposition. The PAW method is used to perform all-electron calculations with smooth valence wave functions on relatively coarse grids. The accuracy of the method is demonstrated by calculating atomization energies of twenty small molecules and the bulk modulus and lattice constants of bulk aluminum. The computational efficiency of the method is comparable to standard plane-wave methods, but it requires more memory. The paper also discusses the implementation details, including the use of the double grid technique for localized functions and the construction of soft compensation charges. The authors show that the method converges systematically with grid spacing and provides excellent agreement with full all-electron calculations.