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 take far too long, and thus 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. For example, current density functionals give a poor description of London dispersion, which is essential to predict the packing of molecules into solids, and the binding of gas molecules to host frameworks. They are also poor in predicting the magnitude of reaction barriers often cases. In this talk, I will present a new doubly hybrid density functional we developed which includes the perturbative correlation treatment of opposite-spin electrons only and therefore provides a unique combination of high accuracy and speed. I will also talk about some of our recent efforts to make density functional calculations scale linearly 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 (multi-component effects in pyrophosphate) and sodium battery materials (for aqueous battery applications).
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