A bottom-up computational framework for first-principle all-electron calculations

In this paper, we aim to address the challenges of atomistic simulations posed by traditional ab-initio modeling approaches for electronic structure calculations. We propose to demonstrate the robustness of our real-space mesh modeling framework capable to produce well-suited and scalable problems for addressing large-scale ab-initio simulations. First-principle simulations are performed solving the Kohn-Sham self-consistent equation for all-electrons using core potential in order to preserve the locality of the potential and the linear scalability of our modeling framework. We then explore the benefits of the new FEAST eigenvalue solver for simulating arbitrary atomic nanostructures. Finally, we present simulation results for systems of atoms, molecules, and Polyparaphenylene.