Hardness conserving semilocal pseudopotentials

Hardness conserving semilocal pseudopotentials

2002 | B. Delley
A new type of pseudopotential for local orbital methods, called density functional semicore pseudopotentials (DSPP), is introduced. These pseudopotentials are designed for use with density functional local orbital methods and are constructed to conserve hardness, a measure of the difference between ionization potential and electron affinity. The DSPPs are generated for all elements from H to Am and are optimized to minimize errors in norm-conserving conditions for multiple ionic configurations. The pseudopotentials are semilocal and cuspless, with a cutoff radius depending on the element. They are designed to treat semicore functions as valence functions, improving accuracy and portability. A core density correction is used to enhance transferability and numerical stability, particularly with gradient-dependent density functionals. The DSPPs are tested against all-electron calculations for various molecules and solids, showing good performance. The results indicate that DSPPs maintain accuracy comparable to all-electron calculations, with minimal errors. The DSPPs are found to be well-behaved and effective for a wide range of applications, including molecular and solid-state calculations. The paper concludes that DSPPs are a reliable and accurate alternative to all-electron calculations, particularly for elements where spin-orbit corrections are less critical. The DSPPs are recommended for use in local orbital methods due to their accuracy, portability, and ability to handle semicore states as valence states.A new type of pseudopotential for local orbital methods, called density functional semicore pseudopotentials (DSPP), is introduced. These pseudopotentials are designed for use with density functional local orbital methods and are constructed to conserve hardness, a measure of the difference between ionization potential and electron affinity. The DSPPs are generated for all elements from H to Am and are optimized to minimize errors in norm-conserving conditions for multiple ionic configurations. The pseudopotentials are semilocal and cuspless, with a cutoff radius depending on the element. They are designed to treat semicore functions as valence functions, improving accuracy and portability. A core density correction is used to enhance transferability and numerical stability, particularly with gradient-dependent density functionals. The DSPPs are tested against all-electron calculations for various molecules and solids, showing good performance. The results indicate that DSPPs maintain accuracy comparable to all-electron calculations, with minimal errors. The DSPPs are found to be well-behaved and effective for a wide range of applications, including molecular and solid-state calculations. The paper concludes that DSPPs are a reliable and accurate alternative to all-electron calculations, particularly for elements where spin-orbit corrections are less critical. The DSPPs are recommended for use in local orbital methods due to their accuracy, portability, and ability to handle semicore states as valence states.
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