Generalized quasiharmonic approximation via space group irreducible derivatives
Generalized quasiharmonic approximation via space group irreducible derivatives
The quasiharmonic approximation (QHA) is the simplest nontrivial approximation for interacting phonons under constant pressure, bringing the effects of anharmonicity into temperature-dependent observables. Nonetheless, the QHA is often implemented with additional approximations due to the complexity of computing phonons under arbitrary strains, and the generalized QHA, which employs constant stress …