Method for calculating the electronic structures of large molecules; helical polymers.

Springborg M., Andersen O.K.

The authors present a self-consistent one-electron scheme for calculating ground-state properties of large systems with complex boundaries. It is based on linear muffin-tin orbitals (LMTOs) and the density functional formalism in it local approximation. A multiple- kappa LMTO basis set is used. No shape approximations, neither for the potential nor for the charge density, are made. Outside the spheres the charge density is fitted to a series of atom-centered Hankel functions and the two- and three-center integrals used for the overlap and Hamiltonian matrices, as well as for the charge density fit, are performed analytically. Inside the spheres the non-muffin-tin part of the charge density is treated by spherical-harmonic expansions. It is shown how the method can be applied to helical polymers. Test calculations on the N2 molecules are reported.

Journal of Chemical Physics, 87 7125-45, 1987.

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