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, chemistry, computational science, or a related field. Strong expertise in at least two of the following: density functional theory (DFT)/many-body methods, molecular dynamics (MD), machine learning (ML
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lasers is essential. It will be advantageous with experience on pump-probe spectroscopy and/or supercontinuum generation. Experience with density-functional theory is also of relevance. The applicant must
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atomistic simulations, using both density functional theory and classical molecular dynamics, on ultrathin films of a range of ferroelectric perovskites of technological interest. This position is supported
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lasers is essential. It will be advantageous with experience on pump-probe spectroscopy and/or supercontinuum generation. Experience with density-functional theory is also of relevance. The applicant must
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thin films possessing the desired magnitude and direction of the polarization. The successful candidate will perform atomistic simulations, using both density functional theory and classical molecular
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recent or future doctoral degree recipient interested in conducting research supporting the mission of the U.S. Department of Energy's (DOE), Office of Science, Fusion Energy Sciences research and
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electronic structure theory (e.g., density functional theory), and machine learning based computational studies of molecular and periodic systems. The postdoc will also work within a multidisciplinary multi
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the underlying molecular structure. Primary responsibilities for this position include the development of computational models to simulate scintillator properties using time-dependent density functional theory and
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. Anharmonic spectra for PAHs can be calculated using 2nd order Vibrational Perturbation Theory on Density Functional Theory derived Quartic Force Fields but are computationally very expensive when considering
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. Anharmonic spectra for PAHs can be calculated using 2nd order Vibrational Perturbation Theory on Density Functional Theory derived Quartic Force Fields but are computationally very expensive when considering