Abstract
Energy band position and formation energy of copper and platinum crystals were calculated using a conventional basis set of atomic functions and a basis of trimmed functions with polynomial tails. A comparison between the results shows that the accuracy of calculation in the basis of trimmed functions is not worse than the accuracy of calculations in the standard basis, while the computing time is 2 times smaller.
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Tapilin, V.M. Electronic Structure Calculation of Copper and Platinum Crystals in a Basis of Trimmed Functions. Journal of Structural Chemistry 43, 195–200 (2002). https://doi.org/10.1023/A:1019675718914
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DOI: https://doi.org/10.1023/A:1019675718914