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A computationally efficient mode space simulation method for atomistic simulation of a graphene nanoribbon field-effect transistor in the ballistic limits is developed. The proposed simulation scheme, which solves the nonequilibrium Green's…
A closed set of coupled equations of motion for the description of time-dependent electron transport is derived. It provides the time evolution of energy-resolved quantities constructed from non-equilibrium Green functions. By means of an…
We report on a numerical study of quantum transport in disordered two dimensional graphene and graphene nanoribbons. By using the Kubo and the Landauer approaches, transport length scales in the diffusive (mean free path, charge mobilities)…
Methods of quantum nuclear wave-function dynamics have become very efficient in simulating large isolated systems using the time-dependent variational principle (TDVP). However, a straightforward extension of the TDVP to the density matrix…
Many-body approaches to open quantum systems have recently become powerful tools for investigating the detailed role of dissipative environments in diverse non-equilibrium molecular and condensed matter processes. Here, we report the…
We develop randomized quantum algorithms to simulate quantum collision models, also known as repeated interaction schemes, which provide a rich framework to model various open-system dynamics. The underlying technique involves composing…
We study the non-interacting time-dependent resonant level model mimicking a driven quantum dot connected through leads to two electronic reservoirs held at different temperatures and electrochemical potentials. Using a scattering approach,…
We present a new velocity-gauge real-time, time-dependent density functional tight-binding (VG-rtTDDFTB) implementation in the open-source DFTB+ software package (https://dftbplus.org) for probing electronic excitations in large, condensed…
The totally asymmetric simple exclusion process (TASEP), a well-known model in its strictly one-dimensional (chain) version, is generalized to cylinder (nanotube) and ribbon (nanoribbon) geometries. A mean-field theoretical description is…
Efficient modeling of dispersive materials via time-domain simulations of the Maxwell equations relies on the technique of auxiliary differential equations. In this approach, a material's frequency-dependent permittivity is represented via…
We demonstrate that with a stepwise introduction of complexity to a model of an electron system embedded in a photonic cavity and a carefully controlled stepwise truncation of the ensuing many-body space it is possible to describe the…
Characterizing the nonclassicality of quantum systems under minimal assumptions is an important challenge for quantum foundations and technology. Here we introduce a theory-independent method of process tomography and perform it on a…
We simulate the dynamics of a single-electron source, modeled as a quantum dot with on-site Coulomb interaction and tunnel coupling to an adjacent lead, in time-dependent density functional theory. Based on this system, we develop a…
The time-dependent density functional based tight-binding (TD-DFTB) approach is generalized to account for fractional occupations. In addition, an on-site correction leads to marked qualitative and quantitative improvements over the…
We apply a computationally efficient approach to study the time- and energy-resolved spectral properties of a two-site Hubbard model using the nonequilibrium Green's function formalism. By employing the iterative generalized Kadanoff-Baym…
We propose a nonadiabatic time-dependent spin-density functional theory (TDSDFT) approach for studying the single-electron excited states and the ultrafast response of systems with strong electron correlations. The correlations are…
Transparent boundary conditions for the time-dependent Schrodinger equation are implemented using the R-matrix method. The employed scattering formalism is suitable for describing open quantum systems and provides the framework for the…
We consider a composite open quantum system consisting of a fast subsystem coupled to a slow one. Using the time-scale separation, we develop an adiabatic elimination technique to derive at any order the reduced model describing the slow…
Compared with time independent Hamiltonians, the dynamics of generic quantum Hamiltonians $H(t)$ are complicated by the presence of time ordering in the evolution operator. In the context of digital quantum simulation, this difficulty…
Time-dependent orbital-free DFT is an efficient method for calculating the dynamic properties of large scale quantum systems due to the low computational cost compared to standard time-dependent DFT. We formalize this method by mapping the…