Density functional theory (DFT) is one of the most utilized computational tools in chemistry, physics, and materials science. Based on quantum mechanics, DFT methods enable highly-accurate calculation of atomic and molecular properties, and is able to lend significant insight into the fundamental origins of many bulk physical properties.
Using DFT methods, research in the Ruggiero Lab focuses on understanding the origins of atomic and molecular dynamics in crystals. The computational approach constitutes a complementary method for understanding terahertz spectroscopy and vibrations in materials.
In addition, DFT is largely used in the group to explore a wide range of features in materials, including electronic and elastic properties, phase transitions, charge transport, elucidating the mechanisms of these phenomena.
The group also collaborates with the developers of the CRYSTAL software package based in Turin, Italy, and is regularly helping to develop new algorithms to support our experimental work.
