Norm-Conserving Pseudopotentials
作者： D. R. Hamann , M. Schlüter , C. Chiang
DOI: 10.1103/PHYSREVLETT.43.1494
关键词: Eigenvalues and eigenvectors 、 Wave function 、 Norm (mathematics) 、 Ab initio 、 Eigenfunction 、 Physics 、 Logarithmic derivative 、 Transferability 、 Quantum mechanics
摘要: A very simple procedure to extract pseudopotentials from ab initio atomic calculations is presented. The pseudopotentials yield exact eigenvalues and nodeless eigenfunctions which agree with atomic wave functions beyond a chosen radius r c. Moreover, logarithmic derivatives of real and pseudo wave functions and their first energy derivatives agree for r> rc guaranteeing excellent transferability of the pseudopotentials.
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