New development of self-interaction corrected DFT for extended systems applied to the calculation of native defects in 3C–SiC
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[1] Giovanni Vignale,et al. Electronic density functional theory : recent progress and new directions , 1998 .
[2] Indirect Neutralino Detection Rates in Neutrino Telescopes. , 1996, hep-ph/9607237.
[3] Eric J. Bylaska,et al. DEVELOPMENT OF BOND-LENGTH ALTERNATION IN VERY LARGE CARBON RINGS : LDA PSEUDOPOTENTIAL RESULTS , 1998 .
[4] Akira Kohyama,et al. Current status of SiC/SiC composites R&D , 1998 .
[5] Alan Edelman,et al. The Geometry of Algorithms with Orthogonality Constraints , 1998, SIAM J. Matrix Anal. Appl..
[6] Eric J. Bylaska,et al. Ab Initio and Empirical Potential Studies of Defect Properties in 3C-SiC , 2001 .
[7] Eric J. Bylaska,et al. LDA Predictions of C20 Isomerizations: Neutral and Charged Species , 1996 .
[8] W. J. Weber,et al. Computer simulation of a 10 keV Si displacement cascade in SiC , 1998 .
[9] T. D. Rubia,et al. Radiation effects in silicon carbide: high energy cascades and damage accumulation at high temperature , 1996 .
[10] J G Harrison,et al. Self-interaction correction to the local density Hartree-Fock atomic calculations of excited and ground states , 1983 .
[11] Hamann. Generalized norm-conserving pseudopotentials. , 1989, Physical review. B, Condensed matter.
[12] V. Krstić,et al. Silicon carbide as an inert-matrix for a thermal reactor fuel , 1999 .
[13] S. H. Vosko,et al. Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis , 1980 .
[14] Pier Luigi Silvestrelli,et al. Maximally localized Wannier functions for simulations with supercells of general symmetry , 1999 .
[15] Wang,et al. Formation energies, abundances, and the electronic structure of native defects in cubic SiC. , 1988, Physical review. B, Condensed matter.
[16] Fei Gao,et al. Atomic-scale simulation of 50 keV Si displacement cascades in β-SiC , 2000 .
[17] Tjerk P. Straatsma,et al. NWChem: New Functionality , 2003, International Conference on Computational Science.
[18] C. J. Umrigar,et al. A critical assessment of the Self-Interaction Corrected Local Density Functional method and its algorithmic implementation , 1996 .
[19] E. Bylaska,et al. From small to large behavior: The transition from the aromatic to the Peierls regime in carbon rings , 2000 .
[20] S. Patchkovskii,et al. Curing difficult cases in magnetic properties prediction with self-interaction corrected density functional theory , 2001 .
[21] C. Lin,et al. Self-interaction correction for density-functional theory of electronic energy bands of solids , 1983 .
[22] G. M. Kim,et al. Multi-layer coating of silicon carbide and pyrolytic carbon on UO , 2000 .
[23] Leonard Kleinman,et al. Efficacious Form for Model Pseudopotentials , 1982 .
[24] A. Zunger,et al. Self-interaction correction to density-functional approximations for many-electron systems , 1981 .
[25] R. Nieminen,et al. Antisites in silicon carbide , 1998 .
[26] Eric J. Bylaska,et al. NWChem for Materials Science , 2003 .
[27] Eric J. Bylaska,et al. Parallel Implementation of the Projector Augmented Plane Wave Method for Charged Systems , 2002 .
[28] N. Marzari,et al. Maximally localized generalized Wannier functions for composite energy bands , 1997, cond-mat/9707145.
[29] W. J. Weber,et al. Native defect properties in β-SiC: Ab initio and empirical potential calculations , 2001 .
[30] K. Laasonen,et al. Silicon vacancy in SiC: A high-spin state defect , 1999 .
[31] Gunnarsson,et al. Transition-metal oxides in the self-interaction-corrected density-functional formalism. , 1990, Physical review letters.
[32] David E. Bernholdt,et al. High performance computational chemistry: An overview of NWChem a distributed parallel application , 2000 .