Related papers: Time-dependent framework for energy and charge cur…
We propose a time-dependent many-body approach to study the short-time dynamics of correlated electrons in quantum transport through nanoscale systems contacted to metallic leads. This approach is based on the time-propagation of the…
A method for the calculation of the conductance of nanoscale electrical junctions is extended to ab-initio electronic structure methods and applied to realistic models of metallic wires and break-junctions of sodium and gold. The method is…
To reduce computational complexity, macro-energy system models commonly implement reduced time-series data. For renewable energy systems dependent on seasonal storage and characterized by intermittent renewables, like wind and solar,…
An ab initio quantum-classical mixed scheme for the time evolution of electrode-device-electrode systems is introduced to study nuclear dynamics in quantum transport. Two model systems are discussed to illustrate the method. Our results…
We study quantum transport through two-terminal nanoscale devices in contact with two particle reservoirs at different temperatures and chemical potentials. We discuss the general expressions controlling the electric charge current, heat…
We consider the non-equilibrium time evolution of piecewise homogeneous states in the XXZ spin-1/2 chain, a paradigmatic example of an interacting integrable model. The initial state can be thought as the result of joining chains with…
Renewable energy is essential for energy security and global warming mitigation. However, power generation from renewable energy sources is uncertain due to volatile weather conditions and complex equipment operations. To improve…
Renewable energy power is influenced by the atmospheric system, which exhibits nonlinear and time-varying features. To address this, a dynamic temporal correlation modeling framework is proposed for renewable energy scenario generation. A…
A theory of temperature dynamics in many-body systems driven by time-dependent external sources is introduced. The formalism based on the combination of the perturbation theory and the fluctuational-electrodynamics approach in many-body…
While providing a highly accurate framework for simulating laser-induced many-electron dynamics in atom and molecules, including linear and nonlinear steady-state and transient absorption spectra, time-dependent coupled-cluster theory does…
Time-dependent quantum mechanics provides an intuitive picture of particle propagation in external fields. Semiclassical methods link the classical trajectories of particles with their quantum mechanical propagation. Many analytical results…
We examine the performance of the asymptotically corrected model potential scheme on the two lowest singlet excitation energies of acenes with different number of linearly fused benzene rings (up to 5), employing both the real-time…
We present a new interatomic potential for water captured in a charge-transfer embedded atom method (EAM) framework. The potential accounts for explicit, dynamical charge transfer in atoms as a function of the local chemical environment. As…
We develop a new approach to electron transport in mesoscopic systems by using a particular single-particle basis. Although this basis generates redundant many-particle amplitudes, it greatly simplifies the treatment. By using our method…
This paper introduces a novel method for approximating the dynamics of a large autonomous system projected onto a fixed subspace. The core contribution is a novel recursive algorithm to construct an effective time-dependent generator that…
A theoretical technique which allows to include contributions from non-orthogonality of the electron states in the leads connected to a tunneling junction is derived. The theory is applied to a single barrier tunneling structure and a…
Phase diagrams serve as a highly informative tool for materials design, encapsulating information about the phases that a material can manifest under specific conditions. In this work, we develop a method in which Bayesian inference is…
To understand large, connected systems, we cannot only zoom into the details. We also need to see the large-scale features from afar. One way to take a step back and get the whole picture is to model the systems as a network. However, many…
A correlation is established between the molecular structure and charge mobility of discotic mesophases of hexabenzocoronene derivatives by combining electronic structure calculations, Molecular Dynamics, and kinetic Monte Carlo…
We put forward a gauge-invariant theoretical framework for studying time-resolved thermoelectric transport in an arbitrary multiterminal electronic quantum system described by a non-interacting tight-binding model. The system is driven out…