Lithium Ion Battery, Monte Carlo Simulation, Density Functional Theory, Lithium Titanate.
intercalation μ (i. e., the open-circuit voltage divided by the charge of Li+ ion: 1e) can be calculated as avg(H_C(N+1))–avg(H_C(N)), where avg(H_C(N)) is the final H_C(N) of a Monte Carlo simulation run averaged over several dozens of runs (the authors used 36–72), after performing about a