24 Mar 1998 | C. Hartwigsen, S. Goedecker, J. Hutter
The paper presents a generalization of separable dual-space Gaussian pseudopotentials to the relativistic case, allowing for their construction for all elements from hydrogen (H) to lawrencium (Rn). The relativistic pseudopotentials retain the advantages of their nonrelativistic counterparts, including separability, optimal integration on a real space grid, high accuracy, and a small number of parameters. The relativistic pseudopotentials are derived from fully relativistic all-electron calculations using the two-component Dirac equation and the norm-conservation property. The parameters of these pseudopotentials are determined by minimizing the differences between eigenvalues and charges within an atomic sphere, ensuring high accuracy and transferability. The paper also discusses the inclusion of semi-core electrons in the pseudopotentials, which improves the description of highly charged ions. Extensive molecular calculations using these pseudopotentials demonstrate their accuracy and reliability. The relativistic pseudopotentials are available for use with plane wave basis sets and can be easily constructed for other exchange-correlation functionals.The paper presents a generalization of separable dual-space Gaussian pseudopotentials to the relativistic case, allowing for their construction for all elements from hydrogen (H) to lawrencium (Rn). The relativistic pseudopotentials retain the advantages of their nonrelativistic counterparts, including separability, optimal integration on a real space grid, high accuracy, and a small number of parameters. The relativistic pseudopotentials are derived from fully relativistic all-electron calculations using the two-component Dirac equation and the norm-conservation property. The parameters of these pseudopotentials are determined by minimizing the differences between eigenvalues and charges within an atomic sphere, ensuring high accuracy and transferability. The paper also discusses the inclusion of semi-core electrons in the pseudopotentials, which improves the description of highly charged ions. Extensive molecular calculations using these pseudopotentials demonstrate their accuracy and reliability. The relativistic pseudopotentials are available for use with plane wave basis sets and can be easily constructed for other exchange-correlation functionals.