Quantum-Chemical Calculation of Matrix Elements in a Basis of Functions with Polynomial Tails |
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| Authors: | V. M. Tapilin |
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| Affiliation: | (1) G. K. Boreskov Institute of Catalysis, Siberian Branch, Russian Academy of Sciences, Russia |
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| Abstract: | A numerical integration method is suggested for calculating Hamiltonian matrix elements in a basis of functions with polynomial tails with allowance for discontinuities of higher-order derivatives of the basis function within the domain of integration. The method is tested by calculating matrix elements for a copper crystal. The results for the overlap matrix elements are presented demonstrating efficiency of the method. |
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| Keywords: | numerical integration confined functions copper crystal |
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