Related papers: Advancing Simulations of Coupled Electron and Phon…
Copper borate Cu$_3$(BO$_3$)$_2$ is a complex compound with a layered crystallographic structure in which the Jahn-Teller active and magnetic copper Cu$^{2+}$ ions occupy sixteen nonequivalent positions in the unit cell displaying…
We report an accessible and robust tool for evaluating the effects of Coulomb collisions on a test particle in a plasma that obeys Maxwell-J\"uttner statistics. The implementation is based on the Beliaev-Budker collision integral which…
The non-equilibrium dynamics of matter excited by light may produce electronic phases that do not exist in equilibrium, such as laser-induced high-transition-temperature superconductivity. Here we simulate the dynamics of a metal driven at…
Electroconvective flow between two infinitely long parallel electrodes is investigated via a multiphysics computational model. The model solves for spatiotemporal flow properties using two-relaxation-time Lattice Boltzmann Method for fluid…
The concept of periodic boundary conditions (PBCs) is immensely significant in treating an ideal lattice of infinite extent as a finite lattice. An explicit usage of PBCs is often found missing in undergraduate texts on analytical treatment…
The interactions between electrons and phonons drive a large array of technologically relevant material properties including ferroelectricity, thermoelectricity, and phase-change behaviour. In the case of many group IV-VI, V, and related…
Computational modelling of metal-electrolyte reactions is central to the understanding and prediction of a wide range of physical phenomena, yet this is often challenging owing to the presence of numerical oscillations that arise due to…
We report finite-volume simulations of the phonon Boltzmann transport equation (BTE) for heat conduction across the heterogeneous interfaces in SiGe superlattices. The diffuse mismatch model incorporating phonon dispersion and polarization…
Alkaline-earth (AE) atoms have metastable clock states with minute-long optical lifetimes, high-spin nuclei, and SU($N$)-symmetric interactions that uniquely position them for advancing atomic clocks, quantum information processing, and…
The investigation of the nonequilibrium quantum dynamics of bosonic many-body systems is very challenging due to the excessively growing Hilbert space and poses a major problem for their theoretical description and simulation. We present a…
We introduce a generalised relaxation-time-approximation form of the collision term in the Boltzmann kinetic equation that allows for using different relaxation times for elastic and inelastic collisions. The efficacy of the proposed…
Understanding and simulating the thermodynamic and dynamical properties of materials affected by strong ionic anharmonicity is a central challenge in material science. Much interest is in material displaying critical displacive behaviour,…
Metals play a crucial role in heat management in electronic devices, such as integrated circuits, making it vital to understand heat transport in elementary metals and alloys. In this work, we systematically study phonon thermal transport…
We present a method for simulating the time evolution of one-dimensional correlated electron-phonon systems which combines the time-evolving block decimation algorithm with a dynamical optimization of the local basis. This approach can…
Developing simplified, but accurate, theoretical approaches to treat heat transport on all length and time scales is needed to further enable scientific insight and technology innovation. Using a simplified form of the Boltzmann transport…
The frequency dependent phonon Boltzmann equation is transformed to an integral equation over the irreducible part of the Brillouin zone. Simultaneous diagonalization of the collision kernel of that equation and a symmetry crystal class…
We present a formal derivation of the many-body perturbation theory for a system of electrons and bosons subject to a nonlinear electron-boson coupling. The interaction is treated at an arbitrary high order of bosons scattered. The…
We present numerically exact non-equilibrium dynamics of a one-dimensional Bose gas in quasi-periodic lattice that plays an intermediate role between the long-ranged order and truly disordered systems exhibiting unusual correlated phases.…
Understanding the interaction of charge carriers with lattice vibrations in the quasi-equilibrium regime is crucial for semiconductor functionality. However, the structural signatures of these interactions are often too subtle for…
We present a constrained density functional perturbation theory scheme for the calculation of structural and harmonic vibrational properties of insulators in the presence of an excited and thermalized electron-hole plasma. The method is…