Tag: HIVE-code

Phonons: shake those atoms

In physics, a phonon is a collective excitation in a periodic, elastic arrangement of atoms or molecules in condensed matter, like solids and some liquids. Often designated a quasi-particle, it represents an excited state in the quantum mechanical quantization of the modes of vibrations of elastic structures of interacting particles.

— source: wikipedia

Or for simplicity: sound waves; the ordered shaking of atoms or molecules. When you hit a metal bell with a (small) hammer, or make a wineglass sing by rubbing the edges, you experience the vibrations of the object as sound. All objects in nature (going from atoms to stars) can be made to vibrate, and they do this at one or more specific frequencies : their eigenfrequencies or normal frequencies.

Also single molecules, if they are hit (for example by another molecule bumping into them) or receive extra energy in another way, start to vibrate. These vibrations can take many forms (elongating and shortening of bonds, rotating of parts of the molecule with respect to other parts, flip-flopping of loose ends, and so forth) and give a unique signature to the molecule since each of these vibrations (so-called eigen-modes) corresponds with a certain energy given to the molecule. As a result, if you know all the eigen-modes of a molecule, you also know which frequencies of infrared light they should absorb, which is very useful, since in experiment we do not “see” molecules (if we see them at all) as nice ball-and-stick objects.

From the computational point of view, this is not the only reason why in molecular modeling the vibrational frequencies of a system (i.e. the above eigen-modes) are calculated. In addition, they also tell if a system is in its ground state (which is what one is looking for most of the time) or not. Although this tool has wide-spread usage in molecular modeling, it is seldom used in ab initio solid state physics because of the associated computational cost. In addition, because of the finite size of the unit cell, the reciprocal space in which phonons live also has a finite size, in contrast to the single point for a molecule…making life complex. 😎