On the Wigner Monte Carlo method coupled to pseudopotential models

The Coupled Electron-Ion Monte Carlo Method

Parallelization of the Two-Dimensional Wigner Monte Carlo Method

Conducting Wigner Monte Carlo simulations remains highly challenging primarily due to the method’s critical annihilation step, required to counter-balance the continuous generation of particles to keep the simulation computationally feasible. The memory demands of the annihilation algorithm itself is proportional to the dimensionality and resolution of the phase space represented in the simulat...

Optimized Particle Regeneration Scheme for the Wigner Monte Carlo Method

The signed-particle Monte Carlo method for solving the Wigner equation has made multi-dimensional solutions numerically feasible. The latter is attributable to the concept of annihilation of independent indistinguishable particles, which counteracts the exponential growth in the number of particles due to generation. After the annihilation step, the particles regenerated within each cell of the...

A benchmark study of the Wigner Monte Carlo method

The Wigner equation is a promising full quantum model for the simulation of nanodevices. It is also a challenging numerical problem. Two basic Monte Carlo approaches to this model exist exploiting, in the time-dependent case, the so-called particle a nity and, in the stationary case, integer particle signs. In this paper we extend the second approach for time-dependent simulations and present a...

The Coupled Electronic-Ionic Monte Carlo Simulation Method

Quantum Monte Carlo (QMC) methods such as Variational Monte Carlo, Diffusion Monte Carlo or Path Integral Monte Carlo are the most accurate and general methods for computing total electronic energies. We will review methods we have developed to perform QMC for the electrons coupled to a classical Monte Carlo simulation of the ions. In this method, one estimates the Born-Oppenheimer energy E(Z) ...