Phonon Life-times from first principles self consistent lattice dynamics

Phonon lifetime calculations from first principles usually rely on time consuming molecular dynamics calculations, or density functional perturbation theory (DFPT) where the zero temperature crystal structure is assumed to be dynamically stable. Here a new and effective method for calculating phonon lifetimes from first principles is presented, not limited to crystal structures stable at 0 K, and potentially much more effective than most corresponding molecular dynamics calculations. The method is based on the recently developed self consistent lattice dynamical method and is here tested by calculating the bcc phase phonon lifetimes of Li, Na, Ti and Zr, as representative examples.Comment: 4 pages, 4 figur

Thermal Properties of Interacting Bose Fields and Imaginary-Time Stochastic Differential Equations

Matsubara Green's functions for interacting bosons are expressed as classical statistical averages corresponding to a linear imaginary-time stochastic differential equation. This makes direct numerical simulations applicable to the study of equilibrium quantum properties of bosons in the non-perturbative regime. To verify our results we discuss an oscillator with quartic anharmonicity as a prototype model for an interacting Bose gas. An analytic expression for the characteristic function in a thermal state is derived and a Higgs-type phase transition discussed, which occurs when the oscillator frequency becomes negative.Comment: Published versio

Beyond the Fokker-Planck equation: Stochastic simulation of complete Wigner representation for the optical parametric oscillator

We demonstrate a method which allows the stochastic modelling of quantum systems for which the generalised Fokker-Planck equation in the phase space contains derivatives of higher than second order. This generalises quantum stochastics far beyond the quantum-optical paradigm of three- and four-wave mixing problems to which these techniques have so far only been applicable. To verify our method, we model a full Wigner representation for the optical parametric oscillator, a system where the correct results are well known and can be obtained by other methods