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. Density functional theory (DFT) calculations assist in the rational design of new materials by providing quantitative results on the stability of the framework and the binding energies of adsorbate
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functional theory (DFT) are crucial computational tools to predict materials properties at the quantum level. In addition, electronic structure methods that go beyond the accuracy of DFT such as Quantum Monte
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the lattice distortion/strain field due to a color center in nanodiamond, which is the objective of this work. A unified theory for lattice defects in nanodiamonds is a challenging problem because
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theory. Particular topics of interest include: post-quantum cryptography; quantum random number generation (QRNG) and quantum key distribution (QKD); position-based cryptography; and cryptography based
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techniques, materials modeling (including finite element simulations, and theory), and the development of a high-speed circuit to quantify fiber alignment in composites in real time. To develop this
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theory calculations to uncover the microscopic physics responsible for the observed properties. The results obtained are then used to develop models that can be used to simulate systems with up to