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## Matdcal

Non-equilibrium Green's Function Density Functional Theory Simulator

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#### Abstract

Matdcal is a self-consistent ab-initio simulator for modeling the quantum transport properties of atomic and molecular scale nanoelectronic devices under external bias potentials. The technique is based on density functional theory using norm conserving nonlocal pseudopotentials to define the atomic core and nonequilibrium Green’s functions (NEGF’s) to calculate the charge distribution. The modeling of an open device system is reduced to a calculation defined on a finite region of space using a screening approximation. The interaction between the device scattering region and the electrodes is accounted for by self-energies within the NEGF formalism.

The current installation is a serial version, running on a single node, therefore the user should try to keep the number of atoms within the reasonable number provided in the carbon chain and bulk silicon examples. The user is given the option of calculating transmission and density of states plots under an applied voltage within a single-zeta polarized basis set. Spin polarized calculations are not allowed.

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The Network for Computational Nanotechnology

#### References

Derek Waldron, Paul Haney, Brian Larade, Allan MacDonald, and Hong Guo, Phys. Rev. Lett. 96, 166804 (2006).

Jeremy Taylor, Hong Guo, and Jian Wang, Phys. Rev. B, 63, 245407 (2001).

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