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An all-electron numerical method for solving the local density functional for polyatomic molecules
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An all-electron numerical method for solving the local density functional for polyatomic molecules
B. Delley · The Journal of Chemical Physics · 1990
A method for accurate and efficient local density functional calculations (LDF) on molecules is described and presented with results. The method, Dmol for short, uses fast convergent three-dimensional numerical integrati...
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