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of single dye molecules or their aggregates using ab-initio methods. This will involve describing the molecule’s vibronic structure and engineering its emission properties, e.g., by controlling the molecule’s
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approaches Develop models to address the dynamics of electrons, excitons, and photons in atomic-scale optical environments (e.g., quantum master equation, Lindblad formalism) Integrate results of ab-initio
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formation of polyhalogens. The applied methods will include first principles methods like DFT, both for finite and periodic systems, ab initio molecular dynamics simulations and calculations of various
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Sciences Division (CSD), Physical Sciences Directorate, at Oak Ridge National Laboratory (ORNL). The postdoc will perform molecular dynamics simulations, statistical mechanics (e.g., rate theory) and
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theoretical and practical experience with machine learning methods, especially for training of machine learning potentials - development and utilization of ab initio electronic-structure methodology - previous
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that enhance the performance of thin-film solar cells. LightTrap covers the entire discovery chain, from ab initio calculations and photonic simulations to materials synthesis and nanostructuring, all guided by