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mechanics, solid-state physics/chemistry, and/or quantum mechanics • Practical experience with density functional theory calculations (e.g., VASP, Quantum Espresso, Q-Chem, PySCF) • Proficiency in
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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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rather than essential, and we encourage you to highlight any relevant experience in your application: Single crystal diffraction and advanced diffraction methods. Density functional theory calculations
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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
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waste-heat recovery systems; Undertake density functional theory calculations and finite element analysis to guide the selection and development of thermoelectric materials and devices, while contributing
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methods such as molecular dynamics (MD) or density functional theory (DFT). • Experience with energy storage devices or materials • Knowledge of battery electrolytes, including water in salt aqueous
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methods such as molecular dynamics (MD) or density functional theory (DFT). • Experience with materials simulation tools or software is preferred. • Knowledge of battery materials, including
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(the title, main problem and research questions and the background to the project) 2. State of the art (the project’s research field) 3. Theory 4. Methodology 5. Work plan 6. Results
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have experience of using molecular dynamics and/or density functional theory methods and a proven ability to structure, manage and work with quantitative data. You will be able to evidence designing and
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of solid-state materials, with experience in density functional theory (DFT) and/or machine learning interatomic potentials. We welcome applicants with a broad range of research interests and experiences who