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

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

2003-01-13

arxiv.org/abs/cond-mat/0301176v1

Physics

Condensed Matter

Mesoscale and Nanoscale Physics

7 pages, 5 figures

Scientific paper

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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