An Efficient Algorithm for Density Functional Theory Simulation of Large Quantum Dot Systems

2003/01/13 by Hong Jiang, Jiang, Hong, Harold U. Baranger +3
Physics and Astronomy · #FOS: Physical sciences #Mesoscale and Nanoscale Physics (cond-mat.mes-hall) #cond-mat.mes-hall

paper · pdf · doi:10.48550/arxiv.cond-mat/0301176

7 pages, 5 figures

arxiv created 2003/01/13 · arxiv updated 2009/11/30

Abstract

Kohn-Sham spin-density functional theory provides an efficient and accurate model to study electron-electron interaction effects in quantum dots, but its application to large systems is a challenge. An efficient algorithm for the density-functional theory simulation of quantum dots is developed, which includes the particle-in-the-box representation of the Kohn-Sham orbitals, an efficient conjugate gradient method to directly minimize the total energy, a Fourier convolution approach for the calculation of the Hartree potential, and a simplified multi-grid technique to accelerate the convergence. The new algorithm is tested in a 2D model system. Using this new algorithm, numerical studies of large quantum dots with several hundred electrons become computationally affordable.

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