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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…
Predicting the electrical properties of organic molecular crystals (OMCs) is challenging due to their complex crystal structures and electron-phonon (e-ph) interactions. Charge transport in OMCs is conventionally categorized into two…
Dissipation from harmonic energy eigenstates is used to characterize energy transport in binary isotopically disordered (BID) Fermi-Pasta-Ulam (FPU-beta) chains. Using a continuum analog for the corresponding harmonic portion of the…
Inspired by recent experiments, we have theoretically explored the nature of itineracy in CoV$_2$O$_4$ under pressure and investigated, using first principles density functional theory calculations, if it has any magnetic and orbital…
Transport properties of irradiated graphene (electrical conductivity and mobility) are numerically investigated using the real-space Kubo formalism. A micrometer-sized system consisting of millions of atoms with nanopores of various sizes…
We describe linear and nonlinear transport across a single impurity Anderson model quantum dot with intermediate coupling to the leads, i.e., with tunnel coupling of the order of the thermal energy k_B T. The coupling is large enough that…
In an earlier work, Damle and the author (Phys. Rev. B in press; cond-mat/9705206) demonstrated the central role played by incoherent, inelastic processes in transport near two-dimensional quantum critical points. This paper extends these…
A fully predictive Kinetic Collective Model using first principles phonon spectra and relaxation times is presented. Thermal conductivity values obtained for Si, Ge, C (diamond) and GaAs in a wide range of sizes and temperatures have good…
Results are presented of a full leading-order evaluation of the shear viscosity, flavor diffusion constants, and electrical conductivity in high temperature QCD and QED. The presence of Coulomb logarithms associated with gauge interactions…
In the research of condensed matter, atomistic dynamic simulations play a crucial role, particularly in revealing dynamic processes, phase transitions and thermodynamic statistics macroscopic physical properties in systems such as solids…
Recent development of theoretical method for dissipative quantum transport have achieved notable progresses in the weak or strong electron-phonon coupling regime. However, a generalized theory for dissipative quantum transport at arbitrary…
Many-mode interacting Bose gases (1D,2D,3D) are simulated from first principles. The model uses a second-quantized Hamiltonian with two-particle interactions (possibly ranged), external potential, and interactions with an environment, with…
Stable organic radicals integrated into molecular junctions represent a practical realization of the single-orbital Anderson impurity model. Motivated by recent experiments for perchlorotriphenylmethyl (PTM) molecules contacted to gold…
We employ extensive NPT molecular dynamics simulations to explore the thermal transitions of two-dimensional colloidal crystals interacting via a core-softened potential with competing length scales. The system stabilizes three distinct…
A new formulation of the Kubo-Greenwood conductivity for average atom models is given. The new formulation improves upon previous by explicitly including the ionic-structure factor. Calculations based on this new expression lead to much…
We consider the low-temperature thermal transport properties of the 2D proximity-induced superconducting state formed at the interface between a 3D strong topological insulator (TI) and a d-wave superconductor (dSC). This system is a…
Hydrogen embrittlement in metals is strongly governed by hydrogen diffusion and trapping, yet predicting these effects in polycrystalline systems remains challenging. This work introduces a multiscale modeling framework that links atomistic…
We give an exact formulation for the transport coefficients of incommensurate two-dimensional atomic multilayer systems in the tight-binding approximation. This formulation is based upon the C* algebra framework introduced by Bellissard and…
We study thermalization and thermal transport in single crystals of CsV$_3$Sb$_5$ through the CDW transition by directly measuring thermal diffusivity ($D$), thermal conductivity ($\kappa$), resistivity ($\rho$), and specific heat ($c$).…
We calculate transport properties of disordered 2D d-wave superconductors from solutions of the Bogoliubov-de Gennes equations, and show that weak localization effects give rise to a finite frequency peak in the optical conductivity similar…