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 within the Pauli principle. The numerical simulation methods have been frequently utilized in fully exploring the optimal geometries with 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, electrolyte, and anode of Li+-related batteries. This chapter covers some open issues related to enhance the performance of secondary batteries in the near future.
