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A new method is presented for solving Poisson's equation inside an open-ended rectangular pipe. The method uses Fast Fourier Transforms (FFTs) to perform mixed convolutions and correlations of the charge density with the Green function.…
We describe a new approach to compute the electron-phonon self-energy and carrier mobilities in semiconductors. Our implementation does not require a localized basis set to interpolate the electron-phonon matrix elements, with the advantage…
We present a general nonequilibrium Green's function formalism for modeling heat transfer in systems characterized by linear response that establishes the formal algebraic relationships between phonon and radiative conduction, and reveals…
We present the fundamental techniques and working equations of many-body Green's function theory for calculating ground state properties and the spectral strength. Green's function methods closely relate to other polynomial scaling…
We present an efficient implementation of a surface Green's-function method for atomistic modeling of surfaces within the framework of density functional theory using a pseudopotential localized basis set approach. In this method, the…
Phonons are the primary heat carriers in non-metallic solids. In compositionally heterogeneous materials, the thermal properties are believed to be mainly governed by the disrupted phonon transport due to mass disorder and strain…
We investigate the numerical behavior of the Eliashberg equations for phonon-mediated superconductivity, incorporating normal-state self-energy calculations within the consistent $GW_{0}$ approximation. We account for the full wavenumber…
In this paper, we propose a new Green's function embedding method called PEXSI-$\Sigma$ for describing complex systems within the Kohn-Sham density functional theory (KSDFT) framework, after revisiting the physics literature of Green's…
We present a new method for predicting effective thermal conductivity ($\kappa_{\textrm{eff}}$) in materials, informed by ${ab\,initio}$ material property simulations. Using the Boltzmann transport equation in a Self-Adjoint Angular Flux…
The Raman active G mode in graphene exhibits strong coupling to electrons, yet the comprehensive treatment of this interaction in the calculation of its temperature-dependent Raman spectrum remains incomplete. In this study, we calculate…
The Wave Function Matching (WFM) technique has recently been developed for the calculation of electronic transport in quantum two-probe systems. In terms of efficiency it is comparable with the widely used Green's function approach. The WFM…
We present a quantum-field-theoretical framework based on path integrals and Feynman diagrams for the investigation of the quantum-optical properties of one-dimensional waveguiding structures with embedded quantum impurities. In particular,…
We present a theory of electronic excitation energies and optical absorption spectra which incorporates energy-level renormalization and phonon-assisted optical absorption within a unified framework. Using time-independent perturbation…
The harmonic approximation of ionic fluctuations and the linear coupling between phonons and electrons provide the standard framework to compute, from first principles, the contribution of nuclear dynamics and its interaction with electrons…
The boundary Green's function (bGF) approach has been established as a powerful theoretical technique for computing the transport properties of tunnel-coupled hybrid nanowire devices. Such nanowires may exhibit topologically nontrivial…
The Allen-Heine-Cardona theory allows us to calculate phonon-induced electron self-energies from first principles without resorting to the adiabatic approximation. However, this theory has not been able to account for the change of the…
To investigate the transport properties in random alloys, it is important to model the alloy disorder using supercells. Though traditional methods like Virtual Crystal Approximation (VCA) are computationally efficient, the local disorder in…
A method based on the Gibbs' adsorption isotherm is developed to calculate the decrease in interfacial free energy resulting from solute segregation at an internal interface, built on measured concentration profiles. Utilizing atom-probe…
With the upcoming extremely large telescopes (ELTs), the volume, mass, and cost of the associated spectrographs will scale with the telescope diameter. Astrophotonics offers a unique solution to this problem in the form of single-mode…
Inspired by the remarkable ability of plasmons to boost radiative emission rates, we propose leveraging acoustic graphene plasmons (AGPs) to realize tunable, giant Purcell enhancements for single-photon, entangled-photon, and multipolar…