Related papers: Electron Transport from Quantum Kinetic Monte Carl…
We describe an efficient algorithm to compute forces in quantum Monte Carlo using adjoint algorithmic differentiation. This allows us to apply the space warp coordinate transformation in differential form, and compute all the 3M force…
We propose an efficient approach for simultaneous prediction of thermal and electronic transport properties in complex materials. Firstly, a highly efficient machine-learned neuroevolution potential is trained using reference data from…
A Full Band Monte Carlo simulator has been developed to consider phonon transmission across interfaces that are perpendicular to the heat flux. This solver of the Boltzmann transport equation which does not require any assumption on the…
The Iterative Quasi-Monte Carlo method, or iQMC, replaces standard quadrature techniques used in deterministic linear solvers with Quasi-Monte Carlo simulation for more accurate and efficient solutions to the neutron transport equation.…
Transport in strongly correlated fermions cannot be understood by fermionic quasiparticles alone. We present a theoretical framework for quantum transport that incorporates strong local correlations of fermion pairs. These contact…
Based on density functional theory (DFT), we have developed algorithms and a program code to investigate the electron transport characteristics for a variety of nanometer scaled devices in the presence of an external bias voltage. We…
The quantum dynamics of an ensemble of interacting electrons in an array of random scatterers is treated using a new numerical approach for the calculation of average values of quantum operators and time correlation functions in the Wigner…
We have systematically studied the thermodynamic properties of a two-dimensional half-filled SU(2N) Hubbard model on a square lattice by using the determinant quantum Monte Carlo method. The entropy-temperature relation, the isoentropy…
We compute the electrical conductivity for liquid hydrogen at high pressure using quantum Monte Carlo. The method uses Coupled Electron-Ion Monte Carlo to generate configurations of liquid hydrogen. For each configuration correlated…
Quantum Monte Carlo (QMC) techniques are used to calculate the one-body density matrix and excitation energies for the valence electrons of bulk silicon. The one-body density matrix and energies are obtained from a Slater-Jastrow wave…
Impressive advances in the field of molecular spintronics allow one to study electron transport through individual magnetic molecules embedded between metallic leads in the purely quantum regime of single electron tunneling. Besides…
The Monte Carlo technique is used to calculate electrical as well as thermoelectric transport properties across thin film heterostructures. We study a thin InGaAsP barrier layer sandwiched between two InGaAs contact layers, when the barrier…
We introduce a Monte Carlo algorithm to efficiently compute transport properties of chaotic dynamical systems. Our method exploits the importance sampling technique that favors trajectories in the tail of the distribution of displacements,…
We review an approach where the energy functional of Density-Functional Theory (DFT) can be determined without empiricism via a Quantum Monte Carlo (QMC) procedure. The idea consists of a nested iterative loop where the configurational…
An efficient continuous-time path-integral Quantum Monte Carlo algorithm for the lattice polaron is presented. It is based on Feynman's integration of phonons and subsequent simulation of the resulting single-particle self-interacting…
This work presents transport coefficients of electrons (bulk drift velocity, longitudinal diffusion coefficient, and effective ionization frequency) in CO2 measured under time-of-flight conditions over a wide range of the reduced electric…
A coupled quantum-classical model describing the transport of electrons confined in nanoscale semiconductor devices is considered. Using the subband decomposition approach allows to separate the transport directions from the confinement…
The `dynamic' Hubbard Hamiltonian describes interacting fermions on a lattice whose on-site repulsion is modulated by a coupling to a fluctuating bosonic field. We investigate one such model, introduced by Hirsch, using the determinant…
We present a new method to derive transport equations for quantum many-particle systems. This method uses an equation-of-motion technique and is applicable to systems with bosons and fermions, arbitrary interactions and time-dependent…
Two drift-diffusion models for the quantum transport of electrons in graphene, which account for the spin degree of freedom, are derived from a spinorial Wigner equation with relaxation-time or mass- and spin-conserving matrix collision…