Mapping Electronic Orbitals in Real Space

Mapping Electronic Orbitals in Real Space

Electronic states are the key to most material properties including mechanical stability, chemical bonding, electrical conductivity, magnetism and optical properties. Because of their paramount importance across many fields, their direct mapping has attracted much attention in recent years. Using elastic electron scattering, total charge densities could be measured on the nanometer scale [1,2]....

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...

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

0 Electronic structure interpolation via atomic orbitals

We present an efficient scheme for accurate electronic structure interpolations based on the systematically improvable optimized atomic orbitals. The atomic orbitals are generated by minimizing the spillage value between the atomic basis calculations and the converged plane wave basis calculations on some coarse k-point grid. They are then used to calculate the band structure of the full Brillo...