We present a variational pseudo self-interaction correction density functional approach (VPSIC) to the ab initio theoretical description of correlated solids and molecules. The approach generalizes previous nonvariational versions based on plane waves (pseudo self-interaction correction) or atomic orbital (atomic self-interaction correction). The VPSIC approach provides well-defined total energies and forces and enables structural optimization and dynamics, aside from providing high-quality electronic-structure-related properties as the previous methods. A variety of demanding test cases, including nonmagnetic and magnetic correlated oxides (e.g., manganites and d1 titanates) and a large database of molecules, indicate a high accuracy of the method in predicting structural and electronic properties. This represents a considerable improvement over standard local density functionals at a similar computational cost.
|Original language||English (US)|
|Journal||Physical Review B - Condensed Matter and Materials Physics|
|State||Published - Nov 28 2011|
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics