期刊
PHYSICAL REVIEW B
卷 84, 期 19, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.84.195127
关键词
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资金
- European Union [233553, 228989]
- Italian Institute of Technology
- Italian Ministry of University and Research (MIUR)
- Fondazione Banco di Sardegna
- ICMR-UCSB in L'Aquila
- Science Foundation of Ireland [07/IN.1/I945]
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.
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