News

The superlattice obtained by aligning a monolayer graphene and boron nitride (BN) inherits from the hexagonal lattice a sixty degrees periodicity with the layer alignment.

This review presents the theoretical background concerning simplified quantum chemistry (sQC) methods to compute non-linear optical (NLO) properties and their applications to large systems.

How to verify the precision of density-functional-theory implementations via reproducible and universal workflows Density-functional theory methods and codes adopting periodic boundary conditions are

Phonons are collective atomic vibrations in crystals that govern many physical phenomena ranging from electrical and thermal transport to superconductivity and light absorption.

Prof. Yann Garcia, in collaboration with Prof. Junhu Wang and Prof.