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| :: Theory |
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| Description : |
 The goal of the theoretical thrust is to provide the computational tools for the end-to-end design of materials and devices having unprecedented performance. This requires improved theory at all levels ranging from first-principles molecular quantum mechanics, to statistical mechanics for intermediate length scales, to the simulation of devices at the micrometer scale. In the early stages, the thrust will focus on fundamental quantum mechanical theory of individual molecules and its use to model charge transport in organic media and to develop force fields for use in statistical mechanical modeling. A short-term goal is the validation of models and codes by simulating properties of well-characterized materials. |
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| Projects : |
- Transmission of light through NLO materials;
- Simulation of first 4 electro-optic coefficients;
- Modeling of intermolecular interactions at high densities;
- Classical force fields from Q.M. calculations of NLO molecules;
- Simulation of charge transfer materials
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