Self-interaction correction to density-functional approximations for many-electron systems
Perdew, J. P., Zunger, Alex·1981·Physical Review B
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- Ab InitioMolecular Dynamics with Excited ElectronsAli Alavi, Jorge José Kohanoff, Michele Parrinello, Daan Frenkel · 1994 · Physical Review Letters
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- The Oxygen Vacancy in Crystal Phases of WO 3Ryan Chatten, Alan V Chadwick, Aline Rougier, Philip J. D. Lindan · 2005 · The Journal of Physical Chemistry B
- Electronic Structure of 3d Transition-Atom Impurities in SemiconductorsAlex Zunger · 1986 · Solid state physics
- First-Principles Study of Oxide Growth on Si(100) Surfaces and at SiO2 /Si(100) InterfacesHiroyuki Kageshima, Kenji Shiraishi · 1998 · Physical Review Letters
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- Band gaps and spin-orbit splitting of ordered and disordered AlxGa1−xAs and GaAsxSb1−x alloysSu‐Huai Wei, Alex Zunger · 1989 · Physical review. B, Condensed matter
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- Positron affinities for elemental metalsMartti J. Puska, P Lanki, R. M. Nieminen · 1989 · Journal of Physics Condensed Matter
- Self-consistent band structures, charge distributions, and optical-absorption spectra in MgO, α- Al2 O3 , and MgAl2 O4Yong‐Nian Xu, W. Y. Ching · 1991 · Physical review. B, Condensed matter
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- Total energy calculations of dimer reconstructions on the silicon (001) surfaceN. Roberts, Richard J. Needs · 1990 · Surface Science
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- Electronic-structure calculations by first-principles density-based embedding of explicitly correlated systemsNiranjan Govind, Yan Alexander Wang, Emily A. Carter · 1999 · The Journal of Chemical Physics
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- Finite element methods inab initioelectronic structure calculationsJohn E. Pask, Philip A. Sterne · 2005 · Modelling and Simulation in Materials Science and Engineering
- Electric-field-gradient calculations using the projector augmented wave methodHelena Maria Petrilli, Peter E. Blöchl, Peter Blaha, Karlheinz Schwarz · 1998 · Physical review. B, Condensed matter
- Multiresolution analysis of electronic structure: semicardinal and wavelet basesT. A. Arias · 1999 · Reviews of Modern Physics
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