Slave mode expansion for obtaining<i>ab initio</i>interatomic potentials
Slave mode expansion for obtaining<i>ab initio</i>interatomic potentials
Here we propose an approach for performing a Taylor series expansion of the first-principles computed energy of a crystal as a function of the nuclear displacements. We enlarge the dimensionality of the existing displacement space and form new variables (i.e., slave modes) which transform like irreducible representations of the point …