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, molecular dynamics simulations using ab initio and machine-learning potentials, and the development or application of machine-learning tools for feature extraction, property prediction, and inverse molecular
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the group’s research and philosophy head over to www.d2r2group.com Qualifications Strong background in ab-initio calculations of materials (density functional theory) and high-performance computing
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. Develop and apply ab initio computations, molecular dynamics simulations, and machine learning models. Collaborate with other researchers within the group and external partners. Present research findings
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by time of appointment. The proposed research will leverage multiple computational many-body techniques (including classical and quantum Monte Carlo, molecular dynamics, and ab initio methods) and
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analysis with X-ray and entron diffraction. Property characterisation using a physical property measurement system (PPMS) and a SQUID magnetometer (MPMS). Ab-initio DFT calculations for property predication