Post-Doctoral position M/F on vibrational properties with ab-initio calculations
Core
Theoretical investigation of vibrational properties in graphene and 2D materials using first-principles methods to support experimental heat flux manipulation research.
Role type
Post-doctoral researcher (computational physics)
Builds
Theoretical models of vibrational properties and dynamical matrices for 2D materials
Domain
Condensed matter physics / Materials science / Computational physics
Deliverable
production ML models | research
Required skills
ab initio calculations, Density Functional Theory, Fortran programming, Python programming, finite-displacement techniques, linear response techniques
Preferred skills
force-constant matching, dynamical matrix construction, EELS spectra analysis, phonon dispersion analysis
Technologies
Quantum ESPRESSO
Responsibilities
Investigate vibrational properties of atomic scale defects in graphene and 2D materials; Apply force-constant matching approach for ab initio calculation of force constants; Use Density Functional Theory codes for structural relaxation and electronic structure analysis; Extend and adapt lab codes for constructing dynamical matrices of large systems; Analyze results by calculating EELS spectra, dynamic structure factors, phonon dispersions, or projected phonon densities of states.