Adiabatic and local approximations for the kohn-sham potential in the hubbard model

We obtain the exact time-dependent Kohn-Sham potentials Vks for 1D Hubbard chains, driven by a d.c. external field, using the time-dependent electron density and current density obtained from exact many-body time-evolution. The exact Vxc is compared to the adiabatically-exact Vad-xc and the “instantaneous ground state” Vigs-xc. The effectiveness of these two approximations is analyzed. Approximations for the exchange-correlation potential Vxc and its gradient, based on the local density and on the local current density, are also considered and both physical quantities are observed to be far outside the reach of any possible local approximation. Insight into the respective roles of ground-state and excited-state correlation in the time-dependent system, as reflected in the potentials, is provided by the pair correlation function.

Optimization of aqueous Zn-ion batteries

MnHCF was synthesized by simple co-precipitation method. In this work we investigate the electrochemical behavior of manganese hexacyanoferrate in zinc sulfate (ZnSO4), ZnSO4+MnSO4 and zinc triflate (Zn(OTF)2) aqueous electrolytes. Electrochemical tests were performed by both El-cell which is designed for reflection investigation and coin cell. In cyclic voltammetry curves, we observed redox peaks of both Fe3+/2+ and Mn3+/2+ pairs. The results based on current shows that the capacity of battery is controlled by diffusion process in aqueous electrolyte system. MnHCF undergoes severe dissolution and zinc displacement during cycling. Compared to ZnSO4, anions of Zn (OTF)2 electrolyte are strongly adsorbed on the electrolyte surface, in turn hindering the water oxidation reaction and reducing the decomposition of MnHCF. The MnHCF/Zn battery using 3M Zn (OTF)2 delivers a specific capacity of 41 mAhg-1 at 50 mAg-1 while by using 3M ZnSO4+1M MnSO4 the specific capacity reaches to 400 mAhg-1 for the pure sample and around 250 mAhg-1 for the MnHCF+A. Our results suggest that the anions in the aqueous electrolyte are of great importance to optimize the electrochemical performance of metal hexacyanoferrates. The pre-addition of MnSO4 into ZnSO4 solution is capable of easing the Mn2+ dissolution from the cathode.