Real space approach to electronic-structure calculations

Real Space Approach to Electronic-structure Calculations

We have applied the Finite Element Method to the self-consistent electronic structure calculations of molecules and solids for the first time. In this approach all the calculations are performed in ”real space” and the use of non-uniform mesh is made possible, thus enabling us to deal with localized systems with ease. To illustrate the utility of this method, we perform an all-electron calculat...

Real-space Electronic Structure Calculations for Nanoscale Systems

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Real - space local polynomial basis for solid - state electronic - structure calculations : A finite - element approach

We present an approach to solid-state electronic-structure calculations based on the finite-element method. In this method, the basis functions are strictly local, piecewise polynomials. Because the basis is composed of polynomials, the method is completely general and its convergence can be controlled systematically. Because the basis functions are strictly local in real space, the method allo...

A Real-Space Approach to Electronic Transport

Using orthogonal polynornials, a navet approach for studying DC and AC conductivity and velocity-velocity correlation function has been developed. The method works

RESCU: A real space electronic structure method