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Accurate Evaluation of the Specific Heat Capacity of Solids and its Application to MgO and ZnO Crystals
(Springer/Plenum Publishers, 2009)
Using binomial coefficients, new, simple, and efficient algorithms are presented for the accurate and fast calculation of the heat capacity of solids depending on the Debye temperature. As will be seen, the present formulation ...
Calculation of two-center overlap integral in molecular coordinate system over Slater type orbital using Lowdin alpha-radial and Guseinov rotation-angular functions
By use of Lowdin and Guseinov relations for the radial and angular part of two-center overlap integrals, respectively, the computer calculations of overlap integrals over Slater type orbitals (STOs) in molecular coordinate ...