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the development of hierarchical computational materials discovery schemes combining random structure searching, machine learning, atomistic, and density functional theory (DFT) calculations to accurately and
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include density functional theory (DFT) and higher level methods to accurately screen new systems based on their optoelectronic and vibrational properties. The role holder will develop and apply
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into hydrogen and nitrogen under practical onboard conditions. Successful candidate will develop and apply computational methods, such as density functional theory based atomistic modelling and machine learning
Searches related to density functional theory
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