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Field
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will work closely with the Principal Investigator (PI) on molecular dynamics (MD) or density functional theory (DFT) computations for materials simulation related to battery systems. The candidate may
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, ASE, GROMACS, OpenMM, TorchSim , or related MD simulation packages. Experience with MLIP-based molecular dynamics , including system preparation, simulation execution, trajectory analysis, and
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conventional molecular dynamics. We have developed a mathematical technique for simulation of phonon transport in nanomaterials based on the use of causal Green’s functions (CGF). This technique is
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do this, the postdoctoral researcher will combine machine learning, molecular dynamics simulations and high performance computing (Isambard AI). Applicants must have a PhD in an appropriate area of
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. Position 1: Attosecond electron dynamics This position is part of the DOE-funded Early Career project "Rigorous quantum simulation tools for correlated attosecond electron dynamics in molecules." It
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students and interns WHAT WE ARE LOOKING FOR You hold a thesis-based doctorate in computational chemistry or computational biophysics. You have extensive experience in molecular dynamics simulation of
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density functional theory, machine learning potentials, molecular dynamics, and related methods. Your specific tasks are: Simulate materials surfaces and SAMs using density functional theory and molecular
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and/or ab initio molecular dynamics simulations of liquids; (ii) advanced free energy simulation methods (e.g., meta dynamics, umbrella sampling); (iii) development and/or application of machine
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programming and effective written and verbal communication. Job Duties Job Duty Conduct molecular simulation studies of soft materials. Analyze structure, dynamics, and transport properties using
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: Machine-learning interatomic potentials; High-throughput automated workflows for atomistic simulations; Atomistic modeling of the structure of materials; Simulation of molecular diffusion and