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Using Kubo's linear response theory, we derive expressions for the frequency-dependent electrical conductivity (Kubo-Greenwood formula), thermopower, and thermal conductivity in a strongly correlated electron system. These are evaluated…
Idealized graphene monolayer is considered neglecting the van der Waals potential of the substrate and the role of the nonmagnetic impurities. The effect of the long-range Coulomb repulsion in an ensemble of Dirac fermions on the formation…
I present a fully abinitio scheme to model transient spectroscopy signals in presence of strongly bound excitons. Using LiF as a prototype material, I show that the scheme is able to capture the exciton signature both in time-resolved ARPES…
We present a model of electron transport through a random distribution of interacting quantum dots embedded in a dielectric matrix to simulate realistic devices. The method underlying the model depends only on fundamental parameters of the…
We present a robust strategy to numerically sample the Coulomb potential in reciprocal space for periodic Born-von Karman cells of general shape. Our approach tackles two common issues of plane-wave based implementations of Coulomb…
Light-harvesting via the transport and trapping of optically-induced electronic excitations is of fundamental interest to the design of new energy efficient quantum technologies. Using a paradigmatic quantum optical model, we study the…
A detailed analysis is presented to demonstrate the capabilities of the lattice Boltzmann method. Thorough comparisons with other numerical solutions for the two-dimensional, driven cavity flow show that the lattice Boltzmann method gives…
It is shown that the non-equilibrium self-energy of an interacting lattice-fermion model has a unique Lehmann representation. Based on the construction of a suitable non-interacting effective medium, we provide an explicit and numerically…
The complex ac-response of a quasi-one dimensional electron system in the one-band approximation with an interaction potential of finite range is investigated. It is shown that linear response is exact for this model. The influence of the…
Strong coupling of quantum emitters with confined electromagnetic modes of nanophotonic structures may be used to change optical, chemical and transport properties of materials, with significant theoretical effort invested towards a better…
We present a theoretical model describing the photo-electrical response of a system composed of quantum dots embedded in a dielectric matrix. The model is based on the non-coherent rate equations and the Transfer Hamiltonian formalism. The…
We present a novel representation of coupled matter-photon systems that allows the application of many-body methods developed for purely fermionic systems. We do so by rewriting the original coupled light-matter problem in a…
We study the sample complexity of entropic optimal transport in high dimensions using computationally efficient plug-in estimators. We significantly advance the state of the art by establishing dimension-free, parametric rates for…
We propose a new method for simulating electron dynamics in open quantum systems out of equilibrium, using a finite atomistic model. The proposed method is motivated by the intuitive and practical nature of the driven Liouville von-Neumann…
We build a new mathematical model of shape optimization for maximizing ionic concentration governed by the multi-physical coupling steady-state Poisson-Nernst-Planck system. Shape sensitivity analysis is performed to obtain the Eulerian…
Electronic resonances are metastable states with finite lifetimes, encountered in processes such as photodetachment, electron transmission, and Auger decay. Resonances appear in Hermitian quantum mechanics as increased density of states in…
In this work, the development and implementation of the effective stochastic potential (ESP) method is presented to perform efficient conformational sampling of molecules. The overarching goal of this work is to alleviate the computational…
The phenomenological textbook equations for the charge and heat transport are extensively used in a number of fields ranging from semiconductor devices to thermoelectricity. We provide a rigorous derivation of transport equations by solving…
We assess the accuracy of the cumulant expansion (CE) method, combined with the independent-particle approximation (IPA), for calculating charge mobility in electron-phonon systems. As representative testbeds, we consider the Peierls and…
The recursion and path-integral methods are applied to analytically study the electronic structure of a neutral $C_{60}$ molecule. We employ a tight-binding Hamiltonian which considers both the $s$ and $p$ valence electrons of carbon. From…