A recent review paper on periodic energy decomposition analysis (pEDA) by Lisa Pecher & Ralf Tonner was widely covered in the media (HLRS, CMFE, EurekAlert). The pEDA calculations enable deep insight in molecule-surface interactions, which will help to understand how to build patterned surfaces to rationally design the next generation of semiconductor materials.
Tutorial: pEDA THF on Si(001)
Follow the advanced pEDA tutorial to learn how to get deep insight in molecule-surface interactions, with the heralded example that may help design the next generation of semiconductors.
L. Pecher and R. Tonner Deriving bonding concepts for molecules, surfaces, and solids with energy decomposition analysis for extended systems, WIREs Comput Mol Sci., (2018).Key conceptsBAND bonding analysis materials science semiconductors