A Variational Approach of Anharmonicity in Lattice Dynamics

Yuan Liang
In this work, a variational approach by optimizing the free energy of an anharmonic Hamiltonian with respect to strain tensor, inter-cell atomic displacements and force constants in a lattice system based on first-principle self-consistent phonon theory has been established. The goal is to predict possible phase transitions in crystal structures with the ability to describe phonon spectra at any given finite temperatures. A Fortran code package has been developed by implementing this computational scheme which...
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