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Modeling core-hole screening in jellium clusters using density functional theory
Modeling core-hole screening jellium clusters density functional theory
2012/2/28
The screening of a 2p core-hole in Na clusters is investigated using density functional theory applied to an extended jellium model with an all-electron atom in the center. The study is related to rec...
Exact density functional theory with the density matrix renormalization group
density functional theory density matrix renormalization group electronic structure models
2011/8/17
Abstract: Combining density functional theory with controlled numerical methods for strongly correlated systems could greatly extend the range of both. We use the density matrix renormalization group ...
Relativistic Density Functional Theory Method: Applications to Autoionization States of Atoms
atomic calculations relativistic effects Atoms
2010/4/9
A brief introductory information about the accurate atomic calculations using Density Functional Theory has been reviewed. How relativistic effects can be considered in atomic calculations through the...