Electronic structure interpolation via atomic orbitals
نویسندگان
چکیده
منابع مشابه
0 Electronic structure interpolation via atomic orbitals
We present an efficient scheme for accurate electronic structure interpolations based on the systematically improvable optimized atomic orbitals. The atomic orbitals are generated by minimizing the spillage value between the atomic basis calculations and the converged plane wave basis calculations on some coarse k-point grid. They are then used to calculate the band structure of the full Brillo...
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ژورنال
عنوان ژورنال: Journal of Physics: Condensed Matter
سال: 2011
ISSN: 0953-8984,1361-648X
DOI: 10.1088/0953-8984/23/32/325501