Summary
The generalization of Becke’s numerical integration scheme to periodic functions is presented, which allows the LCAO-Kohn-Sham equations for crystals to be solved efficiently. The computational implementation of the scheme and its calibration are briefly discussed.
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Causà, M. (1996). Numerical Integration in Density Functional Methods with Linear Combination of Atomic Orbitals. In: Pisani, C. (eds) Quantum-Mechanical Ab-initio Calculation of the Properties of Crystalline Materials. Lecture Notes in Chemistry, vol 67. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-61478-1_5
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DOI: https://doi.org/10.1007/978-3-642-61478-1_5
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