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Accurate emulation of multi-scale physical systems governed by PDEs demands models that remain stable over long autoregressive rollouts while preserving fine-scale structures. Deterministic emulators produce overly-smoothed predictions,…
With the development of low order scaling methods for performing Kohn-Sham Density Functional Theory, it is now possible to perform fully quantum mechanical calculations of systems containing tens of thousands of atoms. However, with an…
We calculate the spin transport of hydrogenated graphene using the Landauer-B\"uttiker formalism with a spin-dependent tight-binding Hamiltonian. The advantages of using this method is that it simultaneously gives information on sheet…
This survey has been written in occasion of the School and Workshop about Optimal Transport on Quantum Structures at Erd\"os Center in September 2022. We discuss some recent results on noncommutative entropic optimal transport problems and…
We derive a closed equation of motion for the one particle density matrix of a quantum system coupled to multiple baths using the Redfield master equation combined with a mean-field approximation. The steady-state solution may be found…
In this paper, we present a splitting algorithm to solve multicomponent transport models. These models are related to plasma simulations, in which we consider the local thermodynamic equilibrium and weakly ionised plasma-mixture models that…
We present a Machine Learning approach to solve electronic quantum transport equations of one-dimensional nanostructures. The transmission coefficients of disordered systems were computed to provide training and test datasets to the…
The Landauer formula allows us to describe theoretically the conductance in terms of the transmission function in a mesoscopic system. We propose a general method to evaluate the transmission function in the complex domain for systems…
We present a simple model to describe the lowest-subbands surface scattering in locally oxidized silicon nanowires grown in the [110] direction. To this end, we employ an atomistically scaled effective mass model projected from a…
Recent electronic transport experiments using metallic contacts attached to proteins identified some 'stylized facts' which contradict conventional wisdom that increasing either the spatial distance between the electrodes or the temperature…
The transport of charged particles or photons in a scattering medium can be modelled with a Boltzmann equation. The mathematical treatment for scattering in such scenarios is often simplified if evaluated in a frame where the scattering…
A new algorithm for solving the Navier-Stokes equations (NSE) on a quantum device is presented. For the fluid flow equations the stream function-vorticity formulation is adopted, while the lattice Boltzmann method (LBM) is utilized for…
Transport properties of molecular junctions are notoriously expensive to calculate with ab initio methods, primarily due to the semi-infinite electrodes. This has led to the introduction of different approximation schemes for the…
Ab initio determination of model Hamiltonian parameters for strongly correlated materials is a key issue in applying many-particle theoretical tools to real narrow-band materials. We propose a self-contained calculation scheme to construct,…
The Brenner-Navier-Stokes-Fourier (BNSF) system, introduced by Howard Brenner, was developed to address some deficiencies in the classical Navier-Stokes-Fourier system, based on the concept of volume velocity. We consider the…
In this paper we address the numerical solution of the quadratic optimal transport problem in its dynamical form, the so-called Benamou-Brenier formulation. When solved using interior point methods, the main computational bottleneck is the…
We discuss the steady-state electronic transport in solid-state and molecular devices in the quantum regime. The decimation technique allows a comprehensive description of the electronic structure. Such a method is used, in conjunction with…
In a recent paper Liang {\it et al.} [Nature {\bf 411}, 665 (2001)] showed experimentally, that metallic nanotubes, strongly coupled to external electrodes, may act as coherent molecular waveguides for electronic transport. The experimental…
We present a method to calculate many-body states of interacting carriers in million atom quantum nanostructures based on atomistic tight-binding calculations and a combination of iterative selection of configurations and perturbation…
The transport properties of quantum dots with up to N=7 electrons ranging from the weak to the strong interacting regime are investigated via the projected Hartree-Fock technique. As interactions increase radial order develops in the dot,…