Simulation of electronic structure of nanomaterials by central insertion scheme |
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Authors: | Bin GAO Jun JIANG Yi LUO |
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Institution: | (1) Department of Theoretical Chemistry, School of Biotechnology, Royal Institute of Technology, SE-10691 Stockholm, Sweden;(2) Centre for Theoretical and Computational Chemistry (CTCC), Department of Chemistry, University of Troms?, N-9037 Troms?, Norway |
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Abstract: | 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 of one-, two-, and three-dimensional nanomaterials with only a fraction of computational time required
for conventional quantum chemical calculations. Electronic structures of several nanostructures, such as single-walled carbon
nanotubes of sub-100 nm in length, silicon nanoclusters of sub-6.5 nm in diameter and metal doped silicon clusters, calculated
at hybrid density functional level are presented.
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Keywords: | nanomaterial electronic structure density functional theory large-scale calculations |
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