Development of new advanced materials is a key to addressing the challenges in energy problem and future sustainability. However, usual procedure of discovering new materials from experiments can sometimes take far too long, and accelerating this process using computational methods would significantly reduce the time and cost of new discovery. Present-day density functional methods provide a sweet spot between feasibility and accuracy and thus ideal for materials screening, yet still lead to significant errors for some systems. I will present some of our recent efforts to make density functional calculations very accurate and also scale favorably with system size to be applicable to large systems. As applications of these new electronic structure methods, I will discuss issues related to designing high capacity energy storage materials, in particular for lithium and sodium battery materials.

Density functional approach to the energy storage: Theory and applications

244th National Meeting (2012)

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