ABSTRACT
The theoretical predictions, which are conducted by the numerical simulations and the phenomenological models, are available in understanding the essential properties of green energy materials, especially for the geometric, electronic, optical, and transport properties of the ion-based batteries. The former covers the first-principles calculations, molecular dynamics with the empirical intrinsic interactions, and quantum Monte Carlo. The first method has been frequently utilized in fully exploring the optimal geometries with the various chemical bonds, atom- and spin-dominated energy spectra, and wave functions, spatial charge/spin density distributions, and atom-, orbital- and spin-decomposed density of states, as done for cathode, anode, and electrolyte of Li+-related batteries. This chapter covers some open issues related to enhancing the performance of rechargeable batteries in near future.
