Related papers: A Three-Tiered Hierarchical Computational Framewor…
In order to quickly study quantum devices in transient problems, this work demonstrates an analytical algorithm to solve the Hartree potential associated with charge fluctuations in the time-dependent non-equilibrium green function (TDNEGF)…
In many problems, it is necessary to integrate a transport equation. Here we consider specifically light incident on a horizontally homogeneous foliage ('the canopy'), modeled as a turbid medium. This is often treated by integrating…
We present a study of the charge transmission behavior of a series of dithiol polyenes in the context of molecular junctions. Using the Landauer theory and zero voltage approximation the Green's functions of the inserted molecules are…
Porous and heterogeneous materials are found in many applications from composites, membranes, chemical reactors, and other engineered materials to biological matter and natural subsurface structures. In this work we propose an integrated…
Nonequilibrium electronic forces play a central role in voltage-driven phase transitions but are notoriously expensive to evaluate in dynamical simulations. Here we develop a machine learning framework for adiabatic lattice dynamics coupled…
We consider the electron transport properties through fully interacting nanoscale junctions beyond the linear-response regime. We calculate the current flowing through an interacting region connected to two interacting leads, with…
We investigate the trade-offs between accuracy and efficiency for several flavors of the dissipative mode-space NEGF algorithm with the self-consistent Born approximation for DFT Hamiltonians. Using these models, we then demonstrate the…
We present the first in a series of microscopic studies of electrical transport through individual molecules with metallic contacts. We view the molecules as ``heterostructures'' composed of chemically well-defined atomic groups, and…
Time-dependent currents in molecular junctions can be caused by structural fluctuations or interaction with external fields. In this publication, we demonstrate how the hierarchical quantum master equation approach can be used to study…
This PhD thesis explores the potential of quantum computing to address computational challenges in high-energy physics (HEP). As the Standard Model (SM) leaves key questions unanswered and no signs of new physics have emerged since the…
High-energy nuclear collisions produce a nonequilibrium plasma of quarks and gluons which thermalizes and exhibits hydrodynamic flow. There are currently no practical frameworks to connect the early particle production in classical field…
This paper addresses stochastic charger location and allocation problems under queue congestion for last-mile delivery using electric vehicles (EVs). The objective is to decide where to open charging stations and how many chargers of each…
A many-body theory of molecular junction transport based on nonequilibrium Green's functions is developed, which treats coherent quantum effects and Coulomb interactions on an equal footing. The central quantity of the many-body theory is…
Due to their conceptual appeal and computational convenience, two-level systems (TLS) and their generalisations are often used to investigate nonlinear behavior in quantum optics, and to assess the applicability of theoretical methods. Here…
Density Functional Theory (DFT) is widely used for atomistic simulations. However, its reach stays limited due to several limitations such as lack of accurate exchange-correlation functional, requirement of costly O(N 3) diagonalization…
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…
Using the nonequilibrium Green's function (NEGF) formalism, we propose a microscopic theory for near-field heat transfer between charged metal plates focusing on the Coulomb interactions. Tight-binding models for the electrons are coupled…
The quark gluon plasma (QGP) is one of the most interesting forms of matter providing us with insight on quantum chromodynamics (QCD) and the early universe. It is believed that the heavy-ion collision experiments at the Relativistic Heavy…
The theoretical description of strongly correlated quantum systems out of equilibrium presents several challenges and a number of open questions persist. In this paper we focus on nonlinear electronic transport through a quantum dot…
Heating and heat conduction in molecular junctions are considered within a general NEGF formalism. We obtain a unified description of heating in current carrying molecular junctions as well as the electron and phonon contributions to the…