Related papers: Zandpack: A General Tool for Time-dependent Transp…

We present a method for simulating the dynamics of an open electronic system on a quantum computer. This approach entails mid-circuit measurements and resets to simulate the addition or removal of electrons from the system. Our method…

We develop an exact framework to describe the non-Markovian dynamics of an open quantum system interacting with an environment modeled by a generalized spectral density function. The approach relies on mapping the initial system onto an…

We investigate the nonstationary electronic transport in noninteracting nanostructures driven by a finite bias and time-dependent signals applied at their contacts to the leads. The systems are modelled by a tight-binding Hamiltonian and…

In this work, we formulate a theoretical model based on a cellular automaton (CA) to study thermal transport in low-dimensional nanostructures across ballistic, diffusive, and transition regimes. Unlike computationally intensive methods…

By introducing the self-energy density functionals for the dissipative interactions between the reduced system and its environment, we develop a time-dependent density-functional theory formalism based on an equation of motion for the…

Over many years, computational simulations based on Density Functional Theory (DFT) have been used extensively to study many different materials at the atomic scale. However, its application is restricted by system size, leaving a number of…

Strain fold-like deformations on armchair graphene nanoribbons (AGNRs) can be properly engineered in experimental setups, and could lead to a new controlling tool for gaps and transport properties. Here, we analyze the electronic properties…

Topological Quantum Computing has largely evolved towards a paradigm of manipulating edge localized Majorana within $p$-wave topological superconducting nanowires. To bridge the gap between physical qubit systems and quantum algorithms, we…

Generalized Dicke models can be implemented in hybrid quantum systems built from ensembles of nitrogen-vacancy (NV) centers in diamond coupled to superconducting microwave cavities. By engineering cavity assisted Raman transitions between…

We propose a new method of calculating electronically excited states that combines a density functional theory (DFT) based ground state calculation with a linear response treatment that employs approximations used in the time-dependent…

We present a computational approach which is tailored for reducing the complexity of the description of extended systems at the density functional theory level. We define a recipe for generating a set of localized basis functions which are…

We present the theory, implementation, and benchmarking of a real-time time-dependent density functional theory (RT-TDDFT) module within the RMG code, designed to simulate the electronic response of molecular systems to external…

We examine the magnetic correlations in quantum spin models that were derived recently as effective low-energy theories for electronic correlation effects on the edge states of graphene nanoribbons. For this purpose, we employ quantum Monte…

Existing approaches to analogue quantum simulations of time-dependent quantum systems rely on perturbative corrections to quantum simulations of time-independent quantum systems. We overcome this restriction to perturbative treatments with…

We present a transparent and analytically tractable approach to the problem of time-dependent electron transport through tunneling barriers. Using the Single-Electron Approach, we study a model system composed of a time-dependent tunneling…

We propose a method to simulate spin models in trapped ions using a digital-analog approach, consisting in a suitable gate decomposition in terms of analog blocks and digital steps. In this way, we show that the quantum dynamics of an…

We report successful implementation of the time-dependent second-order many-body perturbation theory using optimized orthonormal orbital functions called time-dependent optimized second-order many-body perturbation theory [TD-OMP2] to reach…

WavePacket is an open-source program package for numerical simulations in quantum dynamics. Building on the previous Part I [Comp. Phys. Comm. 213, 223-234 (2017)] and Part II [Comp. Phys. Comm. 228, 229-244 (2018)] which dealt with quantum…

Designing platforms to control phase-coherence and interference of electron waves is a cornerstone for future quantum electronics, computing or sensing. Nanoporous graphene (NPG) consisting of linked graphene nanoribbons has recently been…

We theoretically investigate the thermoelectric properties of zigzag graphene nanoribbons in the presence of extended line defects, substrate impurities and edge roughness along the nanoribbon's length. A nearest-neighbor tight-binding…