Phys. Rev. B 77, 165113 (2008) - Linear-scaling three-dimensional fragment method for large-scale electronic structure calculations

Linear-scaling three-dimensional fragment method for large-scale electronic structure calculations

Lin-Wang Wang, Zhengji Zhao, and Juan Meza

Phys. Rev. B 77, 165113 – Published 10 April 2008

Abstract

We present a linear scaling ab initio total energy electronic structure calculation method, which is simple to implement, easily to parallelize, and produces essentially the same results as the direct ab initio method, while it could be thousands of times faster. Using this method, we have studied the dipole moments of CdSe quantum dots, and found both significant bulk and surface contributions.

Received 3 January 2008

DOI:https://doi.org/10.1103/PhysRevB.77.165113

©2008 American Physical Society

Authors & Affiliations

Lin-Wang Wang, Zhengji Zhao^*, and Juan Meza

Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA

^*Present address: National Energy Research Scientific Computing Center, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA.

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Issue

Vol. 77, Iss. 16 — 15 April 2008

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