Transforming Gaussians into Wannier functions using inversion of cyclic matrix |
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| Authors: | K. Iyakutti M. Thiagarajan K. Kumarasamy |
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| Affiliation: | 1. School of Physics, Madurai Kamaraj University, Madurai-625 021, India;2. Department of Physics, Athithanar College, Thiruchendur-628 215, India;3. L.N. Govt. Arts College, Ponneri, Madras-600 118, India |
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| Abstract: | One-dimensional Gaussians are transformed into orthonormalized atomic orbitals (OAOS ) using the inverse of the cyclic overlap matrix. During that process it was found that these OAOS are nothing but the Wannier functions and have properties similar to the Wannier functions obtained by Wannier himself from Gaussians using a different method. The present method gives rise to a better Wannier function with less distortion. |
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