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Efficient ab initio tight-binding-like method for electronic structure calculations
KTH, School of Biotechnology (BIO), Theoretical Chemistry (closed 20110512).ORCID iD: 0000-0001-8198-9284
2006 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 74, no 20, 205104- p.Article in journal (Refereed) Published
Abstract [en]

A reliable and highly efficient ab initio tight-binding-like electronic structure calculation method is developed. The method starts from a similar approach outlined by Horsfield [Phys. Rev. B 56, 6594 (1997)], but in this work, the integral evaluations for the exchange-correlation matrix elements are achieved with reasonable accuracy by higher-order many-center expansions. All the integrals are obtained by the use of look-up tables and the efficiency of the calculation is further improved by optimizing the way to choose the integrals in the look-up tables. Calculations on molecular properties (such as equilibrium geometries, dipole moments, and the reaction energies for hydrogenation reactions for a series of molecules containing H, C, N, and O atoms) show that the method thus developed can be used as a general tool for the electronic structure calculations.

Place, publisher, year, edition, pages
2006. Vol. 74, no 20, 205104- p.
National Category
Physical Sciences Chemical Sciences
URN: urn:nbn:se:kth:diva-37662DOI: 10.1103/PhysRevB.74.205104ISI: 000242409400014ScopusID: 2-s2.0-33750718773OAI: diva2:434678
Available from: 2011-08-16 Created: 2011-08-16 Last updated: 2011-08-16Bibliographically approved

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Tu, Yaoquan
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Theoretical Chemistry (closed 20110512)
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