A Real-Space Code with General Basis for Electronic Structure Calculations

Behaviour of various, even hypothetical, materials can be predicted via ab-initio electronic structure calculations providing all the necessary information: the total energy of the system and its derivatives. In case of non-periodic structures, the existing well-established methods for electronic structure calculations either use special bases, predetermining and limiting the shapes of wave functions, or require artificial computationally expensive arrangements, like large supercells. We developed a new method for non-periodic electronic structures, based on the combination of

• density functional theory,
• environment-reflecting pseudopotentials,
• finite element method (FEM) with polynomial or B-spline basis.

Using those ingredients, we seek a solution to the Schroedinger equation.

The poster will introduce the current state and capabilities of our robust ab-initio real-space code code for electronic structure calculations. The code is implemented as a dedicated application in Python on top of the open source finite element package SfePy (Simple finite elements in Python, http://sfepy.org).