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, transport, and interface properties of Li-rich three-dimensional materials (including disordered rock salts) for lithium battery cathodes using advanced computational techniques based on density functional
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well as predicting their effect on the transport of charge carriers lies beyond the reach of standard simulation methods. The material simulations in this postdoctoral position include density functional theory
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of spectroscopic measurements. Investigate underlying receptor-analyte interactions with the aid of in silico calculations, including density functional theory (DFT) simulations. Apply machine learning approaches
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at the density-functional and dynamical mean-field-theory levels, metal-insulator and structural phase transitions, quantum critical points, nonlinear and anomalous responses, ultracold atoms, non-perturbative
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and numerical simulation of irradiation of atoms and molecules by laser pulses, First-principles electronic-structure theory using real-time density functional theory. Refereed publications in
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stakeholders. The work will be carried out at the Cefe in Montpellier (France; https://www.cefe.cnrs.fr ), in close collaboration with the IMB in Bordeaux (France; https://www.math.u-bordeaux.fr/ ; regular
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. As a PhD researcher, you will unravel the atomic-scale mechanisms of hydrogen embrittlement in compositionally complex recycled steels, using density functional theory and machine-learned interatomic
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simulations of amorphous optical-coating materials using methods such as density-functional theory, ab initio and classical molecular dynamics, and related computational materials techniques 3. Analyzes and
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the dissertation, must be completed by the date of appointment. Demonstrated research experience with density functional theory or closely related first-principles atomistic simulation methods. Demonstrated research
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deployment enabling validation and demonstration of real-world applications. For more details, please view https://www.ntu.edu.sg/erian We are looking for a Research Fellow to conduct Density Functional Theory