Related papers: Winterface: An Interface from Wannier90 to Quantum…

An exact Quantum Kinetic Monte Carlo method is proposed to calculate electron transport for 1D Fermi Hubbard model. The method is directly formulated in real time and can be applied to extract time dependent dynamics of general interacting…

This contribution presents a novel Windowed Green Function (WGF) method for the solution of problems of wave propagation, scattering and radiation for structures which include open (dielectric) waveguides, waveguide junctions, as well as…

Modeling non-stationary processes, where statistical properties vary across the input domain, is a critical challenge in machine learning; yet most scalable methods rely on a simplifying assumption of stationarity. This forces a difficult…

Diffusion Models (DMs) utilize an iterative denoising process to transform random noise into synthetic data. Initally proposed with a UNet structure, DMs excel at producing images that are virtually indistinguishable with or without…

We present recent advances in Density Functional Theory (DFT) for applications to the field of quantum transport, with particular emphasis on transport through strongly correlated systems. We review the foundations of the popular…

The objective of this Ph.D. thesis is the implementation of the Worldline Formalism in the frame of Noncommutative Quantum Field Theories. The result is a master formula for the 1-loop effective action that is applied to a number of scalar…

Recent experiments of fluid transport in nano-channels have shown evidence of a coupling between charge-fluctuations in polar fluids and electronic excitations in graphene solids, which may lead to a significant reduction of friction a…

We present novel methods implemented within the non-equilibrium Green function code (NEGF) transiesta based on density functional theory (DFT). Our flexible, next-generation DFT-NEGF code handles devices with one or multiple electrodes…

We develop a simulation framework for electrostatic and transport modeling of 2D Topological insulator field-effect transistor (2D TIFETs), based solely on first-principles calculations using density functional theory (DFT). We find that…

A generalized Landauer formula, derived with the methods due to Keldysh, and Baym and Kadanoff, is gaining widespread use in the modeling of transport in a large number of different mesoscopic systems. We review some of the recent…

Fourier representations play a central role in operator learning methods for partial differential equations and are increasingly being explored in quantum machine learning architectures. The classical fast Fourier transform (FFT),…

Dynamical Mean Field Theory (DMFT) is a successful method to compute the electronic structure of strongly correlated materials, especially when it is combined with density functional theory (DFT). Here, we present an open-source…

This work develops simulation methods that enable the application of the variational quantum linear solver (VQLS) to simulate quantum transport in nanoscale semiconductor devices. Most previous work on VQLS applications in semiconductor…

We propose a computational scheme for the ab initio calculation of Wannier functions (WFs) for correlated electronic materials. The full-orbital Hamiltonian H is projected into the WF subspace defined by the physically most relevant…

We investigate the trade-offs between accuracy and efficiency for several flavors of the dissipative mode-space NEGF algorithm with the self-consistent Born approximation for DFT Hamiltonians. Using these models, we then demonstrate the…

We present an implementation of the ballistic Landauer-B\"uttiker transport scheme in one-dimensional systems based on density functional theory (DFT) calculations within the full-potential linearized augmented plane-wave (FLAPW) method. In…

The Schrieffer-Wolff transformation aims to solve degenerate perturbation problems and give an effective Hamiltonian that describes the low-energy dynamics of the exact Hamiltonian in the low-energy subspace of unperturbed Hamiltonian. This…

We present a software tool-set which combines the theoretical, optimal control view of quantum devices with the practical operation and characterization tasks required for quantum computing. In the same framework, we perform model-based…

A general-purpose computational homogenization framework is proposed for the nonlinear dynamic analysis of membranes exhibiting complex microscale and/or mesoscale heterogeneity characterized by in-plane periodicity that cannot be…

Particle transport and localization phenomena in condensed-matter systems can be modeled using a tight-binding lattice Hamiltonian. The ideal experimental emulation of such a model utilizes simultaneous, high-fidelity control and readout of…