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The variational two-electron reduced-density matrix (v2RDM) method provides an effective framework for computer modeling of the electronic structure of complex molecules and materials that exhibit strong correlation effects. In Phase I and Phase II of this STTR we have demonstrated that the GPU-accelerated implementation of the v2RDM-based complete active space self-consistent field (v2RDM-CASSCF) ...

Pulse voltammetry techniques, coupled with model-based analysis tools, provide a number of advantages for quantitative analysis of electrochemically active materials that govern the performance of batteries and fuel cells. In prior Phase I and II research, CFD Research developed and validated computational models in software that reads voltammogram data from laboratory instruments; predicts the re ...

Terrorist use of radioactive nuclear materials via nuclear and/or radiological dispersion devices (dirty bombs) is a serious threat. Therefore, it is crucial to detect proliferation of nuclear material. Critical challenges include: (a) high sensitivity detection of signature emissions from radioactive isotopes, and (b) cost-effectiveness for deployment of sensor networks across large storage facil ...