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First-principles local pseudopotentials for group-IV elements
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DOI：10.1103/PhysRevB.68.195102.png)
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Abstract
En 中文
A simple scheme is proposed for generating first-principles local pseudopotentials, and applied to group-IV elements. The scheme is based on solving Kohn-Sham equations inversely, using the density from a nonlocal pseudopotential calculation. The generated local pseudopotentials have been applied in the calculations of dimers and solids including diamond and fcc structures of Si, Ge, and Sn. Fairly good results are obtained for bond lengths and lattice constants, while the results for energies and energy eigenvalues (e.g., excitation energies of atoms and band structures of solids) compare less well with those given by the corresponding nonlocal pseudopotentials. However, our work indicates the important features required by a good local pseudopotential of a group-IV element.
Keywords:
NORM-CONSERVING PSEUDOPOTENTIALS
AB-INITIO PSEUDOPOTENTIALS
DENSITY-FUNCTIONAL THEORY
MOLECULAR-DYNAMICS
ELECTRON-GAS
STATE
SYSTEMS
ENERGY
PHASE
PARAMETERS
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3.7
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15.4W
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