Related papers: BoltzTraP2, a program for interpolating band struc…
Black phosphorus (BP), a two-dimensional (2D) van der Waals layered material composed of phosphorus atoms, has been one of the most actively studied 2D materials in recent years due to its tunable energy band gap (tunable even to a negative…
Electronic transport in narrow gap semiconductors is characterized by spontaneous vertical transitions between carriers in the valence and conduction bands, a phenomenon also known as Zener tunneling. However, this effect is not captured by…
We present an algorithm for solving the one-dimensional space collisional Boltzmann transport equation (BTE) for electrons in low-temperature plasmas (LTPs). Modeling LTPs is useful in many applications, including advanced manufacturing,…
We present a general methodology for constructing lattice Boltzmann models of hydrodynamics with certain desired features of statistical physics and kinetic theory. We show how a methodology of linear programming theory, known as…
The mobility of carriers, as limited by their scattering with phonons, can now routinely be obtained from first-principles electron-phonon coupling calculations. However, so far, most computations have relied on some form of simplification…
We introduce kALDo2.0, an open-source Python package for computing vibrational, elastic, and thermal transport properties of solids from first principles and machine-learned interatomic potentials. Building on the anharmonic lattice…
We probe the accuracy limit of {\it ab initio} calculations of carrier mobilities in semiconductors, within the framework of the Boltzmann transport equation. By focusing on the paradigmatic case of silicon, we show that fully predictive…
We demonstrate ballistic spin transport of an integrable unitary quantum circuit, which can be understood either as a paradigm of an integrable periodically driven (Floquet) spin chain, or as a Trotterized anisotropic ($XXZ$) Heisenberg…
We describe the low-temperature optical conductivity as a function of frequency for a quantum-mechanical system of electrons that hop along a polymer chain. To this end, we invoke the Su-Schrieffer-Heeger \emph{tight-binding} Hamiltonian…
We study charge and heat transport from first-principles in the topological Weyl semimetal TaAs. Electron-phonon coupling matrix elements are calculated using density functional perturbation theory and used to derive the thermo-electric…
The software project kdotpy provides a Python application for simulating electronic band structures of semiconductor devices with $\mathbf{k}\cdot\mathbf{p}$ theory on a lattice. The application implements the widely used Kane model,…
elphbolt is a modern Fortran (2018 standard) code for efficiently solving the coupled electron-phonon Boltzmann transport equations from first principles. Using results from density functional and density functional perturbation theory as…
Recently, bootstrap methods from conformal field theory have been adapted for studying the energy spectrum of various quantum mechanical systems. In this paper, we consider the application of these methods in obtaining the spectrum from the…
The need to Fourier transform data sets with irregular sampling is shared by various domains of science. This is the case for example in astronomy or sismology. Iterative methods have been developed that allow to reach approximate…
The Lattice Boltzmann method has been gaining acceptance for hydrodynamic problems involving complex boundaries, non-equilibrium dynamics and interfacial phenomena in multiphase or multicomponent systems. lb2d.pm is a Perl module offering a…
We perform an ab initio computational investigation of the electronic and thermoelectric transport properties of one of the best performance half-Heusler (HH) alloys, NbFeSb. We use Boltzmann Transport equation while taking into account the…
Using reflective cross-polarized 2D THz time-domain spectroscopy in the range of 1-12 THz, we follow the trajectory of the out-of-equilibrium electron population in the low-bandgap semiconductor InSb. The 2D THz spectra show a set of…
The auxiliary mode approach to time-dependent open quantum system calculations is implemented and refined to yield a feasible computational approach to simulate nanostructures far from equilibrium. It is done by a careful diagonalization of…
Quite a many electron transport problems in condensed matter physics are analyzed with a quasiparticle Boltzmann equation. For sufficiently slowly varying weak external potentials it can be derived from the basic equations of quantum…
We combine first-principles calculations and Boltzmann transport theory to study the electrical transport properties of intermetallic compound YbAl3. To accurately predict the electronic relaxation time, we use the density functional…