Related papers: Disordered Crystals from First Principles II: Tran…
We consider ultraweak variational formulations for (parametrized) linear first order transport equations in time and/or space. Computationally feasible pairs of optimally stable trial and test spaces are presented, starting with a suitable…
Magnetohydrodynamics of strongly magnetized relativistic fluids is derived in the ideal and dissipative cases, taking into account the breaking of spatial symmetries by a quantizing magnetic field. A complete set of transport coefficients,…
Coulomb crystals of cold trapped ions are a leading platform for the realisation of quantum processors and quantum simulations and, in quantum metrology, for the construction of optical atomic clocks and for fundamental tests of the…
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…
We first review the problem of a rigorous justification of Kubo's formula for transport coefficients in gapped extended Hamiltonian quantum systems at zero temperature. In particular, the theoretical understanding of the quantum Hall effect…
Using ab initio thermodynamics, the stability of a wide range of hydrocarbon adsorbates under various chemical vapor deposition (CVD) conditions (temperature, methane and hydrogen pressures) used in experimental graphene growth protocols at…
We introduce a practical hybrid approach that combines orbital-free density functional theory (DFT) with Kohn-Sham DFT for speeding up first-principles molecular dynamics simulations. Equilibrated ionic configurations are generated using…
Solid-state ionic conduction is a key enabler of electrochemical energy storage and conversion. The mechanistic connections between material processing, defect chemistry, transport dynamics, and practical performance are of considerable…
We investigate path-wise observables in experiments on driven colloids in a periodic light field to dissect selected intricate transport features, kinetics, and transition-path time statistics out of thermodynamic equilibrium. These…
The thermodynamics of low-dimensional systems departs significantly from phenomenologically deducted macroscopic laws. Particular examples, not yet fully understood, are provided by the breakdown of Fourier's law and the ballistic transport…
Method(s) that can reliably predict phase evolution across thermodynamic parameter space, especially in complex systems are of critical significance in academia as well as in the manufacturing industry. In the present work, phase stability…
We consider the transport spectroscopy of a quantum dot with an even number of electrons at finite bias voltage within the Coulomb blockade diamond. We calculate the tunneling current due to the elastic and inelastic co-tunneling processes…
$\alpha$-RuCl$_3$ is considered to be the top candidate material for the experimental realization of the celebrated Kitaev model. It is however known that additional interactions beyond the Kitaev model trigger in $\alpha$-RuCl$_3$, a…
In this article we present a novel semi-analytical approach to calculate first-order electron-vibration coupling constants within the framework of density functional theory. It combines analytical expressions for the first-order derivative…
The deposition dynamics of particles (or the growth of a rigid crystal) on a disordered substrate at a finite deposition rate is explored. We begin with an equation of motion which includes, in addition to the disorder, the periodic…
Dependence of transport coefficients of the Yb(Rh$_{1-x}$Co$_x$)$_2$Si$_2$ series of alloys on temperature and cobalt concentration is explained by an asymmetric Anderson model which takes into account the exchange scattering of conduction…
The evaluation of transport coefficients in extended systems, such as thermal conductivity or shear viscosity, is known to require impractically long simulations, thus calling for a paradigm shift that would allow to deploy state-of-the-art…
Recent theoretical results on transport in a two-dimensional disordered electron liquid with spin and isospin degrees of freedom are reviewed. A number of experimental features in temperature dependence of resistivity at low temperatures in…
Using hydrodynamic approach, it is shown that the properties of a marginally stable collisionless stellar disc resemble those of a thermodynamic system undergoing a gas--liquid phase transition. The maximum in Toomre's stability diagram,…
Symmetry plays a crucial role in shaping the theories of fundamental forces. For example, general covariance -- the equivalence of all possible coordinate systems of spacetime -- dictates the law of gravity. Here, we extend this concept to…