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Manual Pseudopotentials and orbitals Examples

 

Bibliography

 

[1] M. Chen, G.-C. Guo, and L. He, “Systematically improvable optimized atomic basis sets for ab initio calculations,” J. Phys.: Condens. Matter, vol. 22, p. 445501, 2010.
[2] P. Hohenberg and W. Kohn Phys. Rev., vol. 136, p. B864, 1964.
[3] W. Kohn and L. J. Sham Phys. Rev., vol. 140, p. A1133, 1965.
[4] H. J. Monkhorst and J. D. Pack, “Special points for brillouin zone integration,” Phys. Rev. B, vol. 13, p. 5188, 1976.
[5] W. K. Press, S. A. Teukolsky, W. T. Vetterlin, and B. T. Flannery, Numerical Recipes, 3rd edition. Cambridge: Cambridge University Press, 2007.
[6] S. Grimme, “Semiempirical gga-type density functional constructed with a long-range dispersion correction,” J. Comput. Chem., vol. 27, p. 1787, 2006.
[7] S. Nos´e, “A unified formulation of the constant temperature molecular-dynamics methods,” J. Chem. Phys., vol. 81, p. 511, 1984.
[8] High Performance Symmetric Eigenproblem Solvers Package (HPSESP) is a library developed by Yonghua Zhao’s group in the internet center of Chinese Academy of Sciences.

 

 

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