Publication: Numerical Orbital Fourier Space Approach to Polymer Band-Structure Calculations
All || By Area || By Year| Title | Numerical Orbital Fourier Space Approach to Polymer Band-Structure Calculations | Authors/Editors* | J.D. Talman, J. Delhalle, J.G. Fripiat |
|---|---|
| Where published* | International Journal of Quantum Chemistry |
| How published* | Journal |
| Year* | 2009 |
| Volume | 109 |
| Number | |
| Pages | 2968-2977 |
| Publisher | Wiley Periodicals |
| Keywords | polymers, momentum space methods, numerical orbitals, Hartree-Fock |
| Link | |
| Abstract |
The periodic symmetry of polymer chains can be applied via Bloch functions to polymer band structure calculations (Delhalle and Harris, Phys Rev B 1985, 31, 6755). The possibility of replacing Gaussian orbitals with numerically defined orbitals in this approach is discussed. Two modifications of the theory to overcome problems with the cancellation of divergent terms are described. Result for a LiH chain are compared with analytic Gaussian orbital results. |
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