Simulation of electronic structure of nanomaterials by central insertion scheme
Simulation of electronic structure of nanomaterials by central insertion scheme
Bin GAO (高斌)1,2, Jun JIANG (江俊)1, Yi LUO (罗毅)1()
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
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.
. Simulation of electronic structure of nanomaterials by central insertion scheme[J]. Frontiers of Physics, 0, (): 307-314.
Bin GAO (高斌), Jun JIANG (江俊), Yi LUO (罗毅). Simulation of electronic structure of nanomaterials by central insertion scheme. Front. Phys. , 0, (): 307-314.
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