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• W2058425888 endingPage "486" @default.
• W2058425888 startingPage "477" @default.
• W2058425888 abstract "A multigrid method for numerically solving electrostatics and quantum chemical problems in real space is discussed. Multigrid techniques are used to solve both the linear Poisson equation and the nonlinear Kohn–Sham and Poisson–Boltzmann equations. The electrostatic potential, Laplacian, charge densities (electrons and nuclei), Kohn–Sham DFT orbitals, and the self-consistent field potential are all represented discretely on the Cartesian grid. High-order finite differences are utilized to obtain physically reasonable results on modestly sized grids. The method is summarized and numerical results for all-electron atomic and molecular structure are presented. The strengths and weaknesses of the method are discussed with suggested directions for future developments, including a new high-order conservative differencing scheme for accurate composite grid computations which preserves the linear scaling property of the multigrid method. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 65: 477–486, 1997" @default.
• W2058425888 created "2016-06-24" @default.
• W2058425888 creator A5016930081 @default.
• W2058425888 date "1997-01-01" @default.
• W2058425888 modified "2023-10-16" @default.
• W2058425888 title "Real-space multigrid solution of electrostatics problems and the Kohn-Sham equations" @default.
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• W2058425888 doi "https://doi.org/10.1002/(sici)1097-461x(1997)65:5<477::aid-qua12>3.0.co;2-0" @default.
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