Geodesic
Ab initio calculations of structural and electronic properties of crystal solids in density functional and pseudopotential approach in momentum space: Details and examples
Učënye zapiski Kazanskogo universiteta. Seriâ Fiziko-matematičeskie nauki, Kazanskii Gosudarstvennyi Universitet. Uchenye Zapiski. Seriya Fiziko-Matematichaskie Nauki, Tome 151 (2009) no. 3, pp. 5-30

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The paper discusses the methods of density functional theory, pseudopotential theory and plane-wave basis set approach. These theories serve as a basis for quantum-chemical study of structural and physical-chemical properties of crystals. Structural and electronic properties of carbon, silicon, germanium and nickel crystals have been calculated. The results of calculations are compared with experimental data.
Keywords: density functional theory, local density approximation, pseudopotential method, plane-wave basis set. 
@article{UZKU_2009_151_3_a0,
     author = {V. V. Klekovkina and R. M. Aminova},
     title = {Ab initio calculations of structural and electronic properties of crystal solids in density functional and pseudopotential approach in momentum space: {Details} and examples},
     journal = {U\v{c}\"enye zapiski Kazanskogo universiteta. Seri\^a Fiziko-matemati\v{c}eskie nauki},
     pages = {5--30},
     publisher = {mathdoc},
     volume = {151},
     number = {3},
     year = {2009},
     language = {ru},
     url = {http://geodesic.mathdoc.fr/item/UZKU_2009_151_3_a0/}
}
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V. V. Klekovkina; R. M. Aminova. Ab initio calculations of structural and electronic properties of crystal solids in density functional and pseudopotential approach in momentum space: Details and examples. Učënye zapiski Kazanskogo universiteta. Seriâ Fiziko-matematičeskie nauki, Kazanskii Gosudarstvennyi Universitet. Uchenye Zapiski. Seriya Fiziko-Matematichaskie Nauki, Tome 151 (2009) no. 3, pp. 5-30. http://geodesic.mathdoc.fr/item/UZKU_2009_151_3_a0/