Simulation of electronic structure of nanomaterials by central insertion scheme

doi:10.1007/s11467-009-0025-7

Front. Phys.

0, Vol.

Issue () : 307-314 https://doi.org/10.1007/s11467-009-0025-7

REVIEW ARTICLE

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

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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.

Keywords nanomaterial electronic structure density functional theory largescale calculations

Corresponding Author(s): null,Email:luo@theochem.kth.se

Issue Date: 05 September 2009

Cite this article:

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

URL:

https://academic.hep.com.cn/fop/EN/10.1007/s11467-009-0025-7
https://academic.hep.com.cn/fop/EN/Y0/V/I/307

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