Generating relativistic pseudo-potentials with explicit incorporation of semi-c...

• Author(s): Oliveira, Micael J. T. ; Nogueira, Fernando
• Date: 2008
• Persistent ID: http://hdl.handle.net/10316/4335
• Origin: Estudo Geral - Universidade de Coimbra
• Subject(s): Pseudo-potential; Electronic structure; Density functional
• Document Type: Article
• Language: English

Description

We present a computer package designed to generate and test norm-conserving pseudo-potentials within Density Functional Theory. The generated pseudo-potentials can be either non-relativistic, scalar relativistic or fully relativistic and can explicitly include semi-core states. A wide range of exchange-correlation functionals is included.Program summary http://www.sciencedirect.com/science/article/B6TJ5-4R7J89B-3/1/539d407a3f8f5790a3d31b2c8baa5ffb