Related papers: kALDo 2.0: Scalable Thermal Transport from First P…
In traditional finite-temperature Kohn-Sham density functional theory (KSDFT), the well-known orbitals wall restricts the use of first-principles molecular dynamics methods at extremely high temperatures. However, stochastic density…
In recent years, predictive computational modeling has become a cornerstone for the study of fundamental electronic, optical, and thermal properties in complex forms of condensed matter, including Dirac and topological materials. The…
The time-honored Allen-Feldman theory of heat transport in glasses is generally assumed to predict a finite value for the thermal conductivity, even if it neglects the anharmonic broadening of vibrational normal modes. We demonstrate that…
Thermal transport in low-dimensional semiconductors is crucial for advancing thermal management in nanoelectronics, quantum devices, and thermoelectric devices. Recent molecular dynamics (MD) studies have identified a nonmonotonic…
Predictive modeling of the phonon/thermal transport properties of materials is vital to rational design for a diverse spectrum of engineering applications. Classical Molecular Dynamics (MD) simulations serve as a tool to simulate the time…
We study thermal processes in infinite harmonic crystals having a unit cell with arbitrary number of particles. Initially particles have zero displacements and random velocities, corresponding to some initial temperature profile. Our main…
We present a first-principles theoretical approach for evaluating the lattice thermal conductivity based on the exact solution of the Boltzmann transport equation. We use the variational principle and the conjugate gradient scheme, which…
We present a mathematical and computational framework to couple the Keldysh non equilibrium quantum transport formalism with a nanoscale lattice Boltzmann method for the computational design of quantum-engineered nanofluidic devices.
This report reviews recent progress in computing Kubo formulas for general interacting Hamiltonians. The aim is to calculate electric and thermal magneto-conductivities in strong scattering regimes where Boltzmann equation and Hall…
We present a computational method to quantitatively describe the linear-response conductance of nanoscale devices in the Kondo regime. This method relies on a projection scheme to extract an Anderson impurity model from the results of…
Ultra-fast electronic phenomena originating from finite temperature, such as nonlinear optical excitation, can be simulated with high fidelity via real-time time dependent density functional theory (rt-TDDFT) calculations with hybrid…
We present a combined theoretical approach to study the nonequilibrium transport properties of nanoscale systems coupled to metallic electrodes and exhibiting strong electron-phonon interactions. We use the Keldysh Green function formalism…
Crystal structure optimization is fundamental to materials modeling but remains computationally expensive when performed with density-functional theory (DFT). Machine-learning (ML) approaches offer substantial acceleration, yet existing…
We investigate the transport properties of an anisotropic two-dimensional electron gas with a quadratic spin texture, described by a low-energy effective $ k\cdot p$ model, in the presence of $S=1/2$ Kondo impurities. We develop a Green's…
One of the fundamental properties of semiconductors is their ability to support highly tunable electric currents in the presence of electric fields or carrier concentration gradients. These properties are described by transport coefficients…
Leveraging strong optoelectronic responses to external stimuli, such as temperature and electric fields, is central to the development of advanced photonic technologies, including adaptive photodetectors and reconfigurable photovoltaic…
Characterizing the nature of hydrodynamical transport properties in quantum dynamics provides valuable insights into the fundamental understanding of exotic non-equilibrium phases of matter. Experimentally simulating infinite-temperature…
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,…
Covalent Organic Frameworks (COFs) are versatile two-dimensional (2D) materials for flexible electronics, catalysis, and sensing, owing to their tunable architectures and large surface areas. However, like most materials, COFs inevitably…
We present a self-consistent many-body framework for computing phonon-limited electronic transport from first principles, incorporating both beyond-quasiparticle effects and vertex corrections. Using the recently developed first-principles…