PULGON Project
An FWF-funded initiative developing symmetry-adapted methods for phonons in quasi-1D nanomaterials (nanotubes, nanowires) using line group theory. The project enables accurate …
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An FWF-funded initiative developing symmetry-adapted methods for phonons in quasi-1D nanomaterials (nanotubes, nanowires) using line group theory. The project enables accurate …
Developing and applying computational methods to calculate thermal conductivity from first principles. This includes Green-Kubo molecular dynamics, Boltzmann Transport Equation …
Using group theory and first-principles calculations to systematically determine ground states of alloys and accelerate the identification of stable configurations in complex …