Related papers: A State Representation Approach for Atomistic Time…
We have derived a variational principle that defines the nonequilibrium steady-state transport across a correlated impurity mimicking, e.g., a quantum dot coupled to biased leads. This variational principle has been specialized to a…
A finite-dimensional chemistry model with two two-level artificial atoms on quantum dots positioned in optical cavities, called the association-dissociation model of neutral hydrogen molecule, is described. The initial circumstances that…
In this letter we present an experimental realization of the quantum mechanics textbook example of two interacting electronic quantum states that hybridize forming a molecular state. In our particular realization, the quantum states…
The accurate determination of transport coefficients in numerical simulations is becoming increasingly important in a wide range of applications. Here we consider the linear response in systems driven away from thermal equilibrium into a…
We present a mean-field model of the dense nuclear matter equation of state designed for use in computationally demanding hadronic transport simulations. Our approach, based on the relativistic Landau Fermi-liquid theory, allows us to…
Thouless' quantization of adiabatic particle transport permits to associate an integer topological charge with each atom of an electronically gapped material. If these charges are additive and independent of atomic positions, they provide a…
We present a quantum algorithm based on repeated measurement to solve initial-value problems for nonlinear ordinary differential equations (ODEs), which may be generated from partial differential equations in plasma physics. We map a…
The discretization approximation method commonly used to simulate the dynamics of quantum system coupled to the environment in continuum often suffers from the periodically partial recovery of initial state because of the effect of finite…
We calculate the time dependent nonequilibrium current through a single level quantum dot strongly coupled to a vibrational mode. The nonequilibrium real time dynamics caused by an instantaneous coupling of the leads to the quantum dot is…
A simple statistical model for the effects of dephasing on electron transport in one-dimensional quantum systems is introduced, which allows to adjust the degree of phase and momentum randomization independently. Hence, the model is able to…
We formulate a Lattice Hamiltonian approach for the modeling of intermediate energy heavy ion collisions. After verifying stationary ground state solutions, we implement this in a calculation of nuclear stopping power and compare our…
Quantum computers can be used to simulate nonlinear non-Hamiltonian classical dynamics on phase space by using the generalized Koopman-von Neumann formulation of classical mechanics. The Koopman-von Neumann formulation implies that the…
Redox molecular junctions are molecular conduction junctions that involve more than one oxidation state of the molecular bridge. This property is derived from the ability of the molecule to transiently localize transmitting electrons,…
We present a computationally tractable scheme of time-dependent transport phenomena within open-boundary time-dependent density-functional-theory. Within this approach all the response properties of a system are determined from the…
The simulation of non-equilibrium electron distributions is essential for capturing light-metal interactions and therefore the study of photoabsorption, photocatalysis, laser ablation, and many other phenomena. Current methodologies, such…
The coupling of excited states and ionic dynamics is the basic and challenging point for the materials response at extreme conditions. In laboratory, the intense laser produces transient nature and complexity with highly nonequilibrium…
Following the success of Moore's predictions, we are approaching a limit in the miniaturization of semiconductors for computing materials. This has led to the exploration of various research paths to develop alternative computing paradigms,…
We study the model of a molecular switch comprised of a molecule with a soft vibrational degree of freedom coupled to metallic leads. In the presence of strong electron-ion interaction, different charge states of the molecule correspond to…
Molecular dynamics simulations allow to study the structure and dynamics of single biomolecules in microscopic detail. However, many processes occur on time scales beyond the reach of fully atomistic simulations and require coarse-grained…
First-principles molecular dynamics simulation based on a plane wave/pseudopotential implementation of density functional theory is adopted to investigate atomic scale energy transport for semiconductors (silicon and germanium). By imposing…