Related papers: Ab initio current-induced molecular dynamics
Modeling the time-dependent evolution of electron density is essential for understanding quantum mechanical behaviors of condensed matter and enabling predictive simulations in spectroscopy, photochemistry, and ultrafast science. Yet, while…
Ion dynamics that drive the transport and thermophysical properties of molten salts are poorly understood due to challenges in precisely quantifying the spatial and temporal fluctuations of specific ions in highly disordered systems. While…
We consider numerical methods for thermodynamic sampling, i.e. computing sequences of points distributed according to the Gibbs-Boltzmann distribution, using Langevin dynamics and overdamped Langevin dynamics (Brownian dynamics). A wide…
We present a novel ab initio non-equilibrium approach to calculate the current across a molecular junction. The method rests on a wave function based description of the central region of the junction combined with a tight binding…
Previous years researchers began to simulate open quantum system, taking into account the interaction between system and the environment. One approach to deal with this problem is to use the density matrix within the Liouville-von-Neumann…
Light-induced charge transmission through a molecular junction (molecular diode) is studied in the framework of a HOMO-LUMO model and in using a kinetic description. Expressions are presented for the sequential (hopping) and direct…
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 have studied nonequilibrium dynamics of the one-dimensional Hubbard model using the generalized hydrodynamic theory. We mainly investigated the spatio-temporal profile of charge density, energy density and their currents using the…
We present a novel ab initio non-equilibrium approach to calculate the current across a molecular junction. The method rests on a wave function based full ab initio description of the central region of the junction combined with a tight…
We present a full ab-inito description of the coupled out-of-equilibrium dynamics of photons, phonons, and electrons. In the present approach the quantised nature of the electromagnetic field as well as of the nuclear oscillations is fully…
A multilevel approach to sample the potential energy surface in a path integral formalism is proposed. The purpose is to reduce the required number of ab initio evaluations of energy and forces in ab initio path integral molecular dynamics…
In this paper we propose an ab initio method to solve quantum many-body problems of molecular dynamics where both the electronic and the nuclear degrees are represented by ensembles of trajectories and guiding waves in physical space. Both…
Energy and charge transfer across metal-semiconductor interfaces are the fundamental driving forces for a broad range of applications, such as computing, energy harvesting, and photodetection. However, the exact roles and physical…
The Langevin equation includes a random force to maintain equilibrium and prevent friction from bringing motion to a standstill; but for ballistic motion, the random force is often neglected. Here, we use the Langevin equation for molecular…
When matter is exposed to a high-intensity x-ray free-electron-laser pulse, the x rays excite inner-shell electrons leading to the ionization of the electrons through various atomic processes and creating high-energy-density plasma, i.e.,…
A model for the wave motion of an internal wave in the presence of current in the case of intermediate long wave approximation is studied. The lower layer is considerably deeper, with a higher density than the upper layer. The flat surface…
The theory of inertial manifolds (IM) is used to develop reduced-order models of turbulent combustion. In this approach, the dynamics of the system are tracked in a low-dimensional manifold determined in-situ without invoking laminar flame…
Multi-component molecular machines are ubiquitous in biology. We review recent progress on describing their thermodynamic properties using autonomous bipartite Markovian dynamics. The first and second laws can be split into local versions…
Antisymmetrized molecular dynamics (AMD) with quantum branching processes is reformulated so that it can be applicable to the collisions of heavy nuclei such as Au + Au multifragmentation reactions. The quantum branching process due to the…
We propose a novel method to describe realistically ionization processes with absorbing boundary conditions in basis expansion within the formalism of the so-called Non-Adiabatic Quantum Molecular Dynamics. This theory couples…