Related papers: Using Ensemble Monte Carlo Methods to Evaluate Non…
The recently developed auxiliary field diffusion Monte Carlo method is applied to compute the equation of state and the compressibility of neutron matter. By combining diffusion Monte Carlo for the spatial degrees of freedom and auxiliary…
Microscopic models of classical degrees of freedom coupled to non-interacting fermions occur in many different contexts. Prominent examples from solid state physics are descriptions of colossal magnetoresistance manganites and diluted…
A quantum Monte Carlo algorithm is constructed starting from the standard perturbation expansion in the interaction representation. The resulting configuration space is strongly related to that of the Stochastic Series Expansion (SSE)…
Studying charge transport in models with nonlocal carrier--phonon interaction is difficult because it requires finite-temperature real-time correlation functions of mixed carrier--phonon operators. Focusing on models with discrete undamped…
We describe a method and its implementation for calculating electronic structure and electron transport without approximating the structure using periodic super-cells. This effectively removes spurious periodic images and interference…
Stationary electric transport in semiconductor nanostructures is studied by the method of nonequilibrium Green functions. In the case of sequential tunneling the results are compared with density matrix theory, providing almost identical…
Equilibrium molecular dynamics (EMD) simulations through Green-Kubo formula (GKF) have been widely used in the study of thermal conductivity of various materials. However, there exist controversial simulation results which have huge…
We derive equations of motion for Green's functions of the multi-orbital Anderson impurity model by differentiating symmetrically with respect to all time arguments. The resulting equations relate the one- and two-particle Green's function…
Particle filters (also called sequential Monte Carlo methods) are widely used for state and parameter estimation problems in the context of nonlinear evolution equations. The recently proposed ensemble transform particle filter (ETPF)…
Two-terminal spintronic devices remain challenging to model under realistic operating conditions, where the interplay of complex electronic structures, correlation effects and bias-driven non-equilibrium dynamics may significantly impact…
This paper continues our treatment of the Neutron Transport Equation (NTE) building on the work in [arXiv:1809.00827v2], [arXiv:1810.01779v4] and [arXiv:1901.00220v3], which describes the flux of neutrons through inhomogeneous fissile…
We introduce diagrammatic technique for Hubbard nonequilibrium Green functions (NEGF). The formulation is an extension of equilibrium considerations for strongly correlated lattice models to description of current carrying molecular…
Wave-function Monte Carlo methods are an important tool for simulating quantum systems, but the standard method cannot be used to simulate decoherence in continuously measured systems. Here we present a new Monte Carlo method for such…
We introduce methodologies for highly scalable quantum Monte Carlo simulations of electron-phonon models, and report benchmark results for the Holstein model on the square lattice. The determinant quantum Monte Carlo (DQMC) method is a…
We present a highly scalable Monte Carlo (MC) three-dimensional photon transport simulation platform designed for heterogeneous computing systems. Through the development of a massively parallel MC algorithm using the Open Computing…
Starting from the {\em ab initio} many-body theory of electrons and phonons, we go through a series of well defined simplifications to derive a set of coupled equations of motion for the electronic occupations and polarizations, nuclear…
This paper presents an ab initio methodology to account for electron-phonon interactions in 2D materials, focusing on transition metal dichalcogenides (TMDCs). It combines density functional theory and maximally localized Wannier functions…
Many fields of physics use quantum Monte Carlo techniques, but struggle to estimate dynamic spectra via the analytic continuation of imaginary-time quantum Monte Carlo data. One of the most ubiquitous approaches to analytic continuation is…
We present a real-space method for first-principles nano-scale electronic transport calculations. We use the non-equilibrium Green's function method with density functional theory and implement absorbing boundary conditions (ABCs, also…
Computationally inexpensive approximations describing electron-phonon scattering in molecular-scale conductors are derived from the non-equilibrium Green's function method. The accuracy is demonstrated with a first principles calculation on…