17217

GPUQT: An efficient linear-scaling quantum transport code fully implemented on graphics processing units

Zheyong Fan, Ville Vierimaa, Ari Harju
COMP Centre of Excellence and Helsinki Institute of Physics, Department of Applied Physics, Aalto University, Helsinki, Finland
arXiv:1705.01387 [physics.comp-ph], (3 May 2017)

@article{fan2017gpuqt,

   title={GPUQT: An efficient linear-scaling quantum transport code fully implemented on graphics processing units},

   author={Fan, Zheyong and Vierimaa, Ville and Harju, Ari},

   year={2017},

   month={may},

   archivePrefix={"arXiv"},

   primaryClass={physics.comp-ph}

}

We present GPUQT, a quantum transport code fully implemented on graphics processing units. Using this code, one can obtain intrinsic electronic transport properties of large systems described by a real-space tight-binding Hamiltonian together with one or more types of disorder. The DC Kubo conductivity is represented as a time integral of the velocity auto-correlation or a time derivative of the mean square displacement. Linear scaling (with respect to the total number of orbitals in the system) computation time and memory usage are achieved by using various numerical techniques, including sparse matrix-vector multiplication, random phase approximation of trace, Chebyshev expansion of quantum evolution operator, and kernel polynomial method for quantum resolution operator. We describe the inputs and outputs of GPUQT and give two examples to demonstrate its usage, paying attention to the interpretations of the results.
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