Related papers: Efficient wave function matching approach for quan…
We overview nonequilibrium Green function combined with density functional theory (NEGF-DFT) modeling of independent electron and phonon transport in nanojunctions with applications focused on a new class of thermoelectric devices where a…
The coherent quantum effect becomes increasingly important in the heat dissipation bottleneck of semiconductor nanoelectronics with the characteristic size shrinking down to few nano-meters scale nowadays. However, the quantum mechanical…
We have calculated the admittance of a two-dimensional quantum point contact (QPC) using a novel variant of the Wigner distribution function (WDF) formalism. In the semiclassical approximation, a Boltzman-like equation is derived for the…
Transient grating spectroscopy has emerged as a useful technique to study thermal phonon transport because of its ability to perform thermal measurements over length scales comparable to phonon mean free paths (MFPs). While several prior…
The equation of motion method (EOM) is one of the approximations to calculate transport coefficients of interacting electron systems. The method is known to be useful to examine high-temperature properties. However, sometimes a naive…
We review a recently developed formalism for computing thermoelectric coefficients in correlated matter. The usual difficulties of such a calculation are circumvented by a careful generalization the transport formalism to finite…
We present a cluster-based density-functional approach to model charge transport through molecular and atomic contacts. The electronic structure of the contacts is determined in the framework of density functional theory, and the parameters…
Bulk modes (BM) are basis solutions to the Schr\"{o}dinger equation and they are useful in a number of physical problems. In the present work, we establish a complete set of BMs for graphene ribbons at arbitrary energy. We derive analytical…
Following Ref. [Oriols X 2007 Phys. Rev. Lett., 98 066803], an algorithm to deal with the exchange interaction in non-separable quantum systems is presented. The algorithm can be applied to fermions or bosons and, by construction, it…
Valence excitation spectra are computed for all deep-center silicon-vacancy defect types in 3C, 4H, and 6H silicon carbide (SiC) and comparisons are made with literature photoluminescence measurements. Nuclear geometries surrounding the…
The Landauer approach to diffusive transport is mathematically related to the solution of the Boltzmann transport equation, and expressions for the thermoelectric parameters in both formalisms are presented. Quantum mechanical and…
In the evolving wireless communications landscape, addressing the challenges of multipath fading and high mobility remains paramount. This paper introduces the Unified Sequency-Frequency Multiplexing (USFM) framework, a pioneering…
A Wigner function representation of multi-band quantum transport theory is developed in this paper. The equations are derived using non-equilibrium Green's function formulation with the generalized Kadanoff-Baym ansatz and the multi-band…
Efficient telecom frequency conversion (TFC) in atomic systems is crucial for integrating atom-based quantum nodes into low-loss fiber-optic quantum networks. Here, we demonstrate high-efficiency TFC from 795 nm to 1367 nm in a cold 87Rb…
Flow Matching (FM) generative models offer efficient simulation-free training and deterministic sampling, but their practical deployment is challenged by high-precision parameter requirements. We adapt optimal transport (OT)-based…
We present a rigorous and computationally efficient method to do a parameter-free analysis of molecular wires connected to contacts. The self-consistent field approach is coupled with Non-equilibrium Green's Function (NEGF) formalism to…
Light-front wave functions play a fundamental role in the light-front quantization approach to QCD and hadron structure. However, a naive implementation of the light-front quantization suffers from various subtleties including the…
Non-equilibrium Green's function theory and related methods are widely used to describe transport phenomena in many-body systems, but they often require a costly inversion of a large matrix. We show here that the shift-invert Lanczos method…
A new, very fast, implementation of the exact (Fock) exchange operator for electronic structure calculations within the plane-wave pseudopotential method is described in detail for both molecular and periodic systems, and carefully…
Computational studies of electrochemical interfaces based on density-functional theory (DFT) play an increasingly important role in present research on electrochemical processes for energy conversion and storage. The homogeneous background…