A. Filippetti, C. D. Pemmaraju, S. Sanvito, P. Delugas, D. Puggioni, and Vincenzo Fiorentini, Variational pseudo-self-interaction-corrected density functional approach to the ab initio description of correlated solids and molecules, Physical Review B, 84, 19, 195127, 2011
Physical Review B; 84; 19, 195127;
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 d(1) 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.
Please note: There is a known bug in some browsers that causes an
error when a user tries to view large pdf file within the browser window.
If you receive the message "The file is damaged and could not be
repaired", please try one of the solutions linked below based on the
browser you are using.
Items in TARA are protected by copyright, with all rights reserved, unless otherwise indicated.