OSV approximation has been proved to bring significant improvement in scaling performance and memory usage for post Hartree-Fock methods. To bring multiprocessing to the OSV-MP2 computations, we developed a many body partitioning scheme which can divide a molecule system into one-body clusters having one occupied orbital and corresponding OSVs. Due to the small size of one-body clusters, two- and three body correlations are considered with a proper screening process. The current poster demonstrates the algorithm and implementation of MBE(3)-OSV-MP2. and scaling evaluations are carried out with geometry optimization and molecular dynamics simulation.

Previously we have developed a model to study the degradation of NaO2(sol.) in aprotic Na-O2 batteries. However, we did not consider the spatial distribution of NaO2. Here, a new model is developed that involves the diffusion of NaO2(sol.) along axial direction, which is closer to actual experimental condition. This work helps understand the behavior of NaO2(sol.) and provides guidance for designing better Na-O2 batteries.

BiOCl on carbon cloth was synthesized by solution combustion method by impregnating the precursor solution into carbon cloth. Different oxygen acceptors are responsible for BiOCl reduction in neutral and acidic media as shown in equations (1) and (2), while the kinetics of (2) was proved to be much better. Here we propose that presence of hydrated Al3+ increases the availability of proton favorable for BiOCl reduction as well as the overall redox reaction.

In this study, an inorganic core-shell nanomotor with high-quality epitaxial junction is demonstrated with continuous tunability in the visible spectrum due to composition variation. The spectrum response of the nanomotor migration matched with single nanowire solar cell experiment and optical measurement data. Also, the speed of the nanomotor migration also showed correlation with the spectrum.

We present a formulation and algorithm for targeting an individual excited state in which a downfolded Hamiltonian is diagonalized in a designated embedded subspace of much reduced dimension built from Feshbach projection. A relatively smaller active space will be pre-calculated for excited state tracing in a multi-reference manner.