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Simulation of electronic structure of nanomaterials by central insertion scheme
KTH, School of Biotechnology (BIO), Theoretical Chemistry.
KTH, School of Biotechnology (BIO), Theoretical Chemistry.
KTH, School of Biotechnology (BIO), Theoretical Chemistry.ORCID iD: 0000-0003-0007-0394
2009 (English)In: FRONTIERS OF PHYSICS IN CHINA, ISSN 1673-3487, Vol. 4, no 3, 307-314 p.Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
2009. Vol. 4, no 3, 307-314 p.
Keyword [en]
nanomaterial, electronic structure, density functional theory, large-scale calculations
National Category
Physical Sciences
URN: urn:nbn:se:kth:diva-32328DOI: 10.1007/s11467-009-0025-7ISI: 000280414100006ScopusID: 2-s2.0-66549106496OAI: diva2:410119
Swedish Research Council
QC 20110412Available from: 2011-04-12 Created: 2011-04-12 Last updated: 2011-04-12Bibliographically approved

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Gao, BinJiang, JunLuo, Yi
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