Quantum Simulation for Batteries : Sodium Adsorption on Nanotubes

• Tech Stack: Quantum Espresso, Orca, GAMESS, Python, Bash Language

This work resembles others developed throughout my career in battery informatics. The publication of this computational simulation will be made available on Zenodo along with other nanotubes.

The objective will be to calculate the ground state energy values in eV, to make the adsorption energy values available. If negative, spontaneous adsorption of sodium ions will occur.

Density functional theory varies from a quantum property defined by approximations such as Born-Oppenheimer, Hohenberg-Kohn, and Kohn-Sham, along with Slater determinants. These concepts underpin the Schrödinger wave function, which, through these approximations and approaches, will be computationally treated as matrices. This makes it possible to obtain phenomena aggregated to the electrons surrounding atoms and forming bonds, which consequently define their properties. As relevant to sodium battery anodes, these phenomena are computationally developed in tools like Quantum ESPRESSO, ORCA, and GAMESS for atom clusters.