Efficient implementation of the nonequilibrium Green function method for electronic transport calculations

Introduction to the Slide Modeling Method for the Efficient Solution of Heat Conduction Calculations

Determination of the maximum temperature and its location is the matter of the greatest importance in many technological and scientific engineering applications. In terms of numerical calculations of the heat conduction equation by using uniform mesh increments in space, large computational cost is sometimes countered. However, adaptive grid refinement method could be computationally efficient ...

An efficient orbital transformation method for electronic structure calculations

An efficient method for the one-particle wave function optimization of medium and large systems is presented. It is based on a minimization of the energy functional using a new set of variables to perform orbital transformations. With this method convergence of the wave function is guaranteed. Preconditioners with different computational cost and efficiency have been constructed. Depending on t...

Efficient wave-function matching approach for quantum transport calculations

electronic transmission wave function of disordered graphene by direct method and green's function method

we describe how to obtain electronic transport properties of disordered graphene, including the tight binding model and nearest neighbor hopping. we present a new method for computing, electronic transport wave function and greens function of the disordered graphene. in this method, based on the small rectangular approximation, break up the potential barriers in to small parts. then using the f...

nano-rods zno as an efficient catalyst for the synthesis of chromene phosphonates, direct amidation and formylation of amines

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