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Acknowledgements We thank Prof. Uwe Hartmann and Dr. Yan Sun at Max-Planck Institute, Germany for their insightful and interesting discussions relating to this work.
An effective central insertion scheme (CIS) that allows to study the electronic structure of nanomaterials at the first principles level is introduced. Taking advantage of advanced numerical methods, such as the implicitly restarted Arnoldi method (IRAM) and spectral transformation, together with efficient parallelization technique, this scheme can provide accurate electronic structures and properties...
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