Related papers: Mass-zero constrained molecular dynamics for elect…
Quantum--Mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those…
We study the dynamics of charge fluctuations after homogeneous quantum quenches in one-dimensional systems with ballistic transport. For short but macroscopic times where the non-trivial dynamics is largely dominated by long-range…
Dielectrophoresis (DEP), the motion of polarizable particles in non-uniform electric fields, has become an important tool for the transport, separation, and characterization of microparticles in biomedical and nanoelectronics research. In…
We present a new mesoscale model for ionic liquids based on a low Mach number fluctuating hydrodynamics formulation for multicomponent charged species. The low Mach number approach eliminates sound waves from the fully compressible…
Exposing a molecule to intense light pulses may bring this molecule to a nonstationary quantum state, thus launching correlated dynamics of electronic and nuclear subsystems. Although much had been achieved in the understanding of…
Recent experimental results suggest that a particular hydrodynamic theory describes charge fluctuations at long wavelengths in the square-lattice Hubbard model. Due to the continuity equation, the correlation functions for the charge and…
We consider a simple model for the geminate electron-hole separation process in organic photovoltaic cells, in order to illustrate the influence of dimensionality of conducting channels on the efficiency of the process. The Miller-Abrahams…
It is shown how point charges and point dipoles with finite self-energies can be accomodated into classical electrodynamics. The key idea is the introduction of constitutive relations for the electromagnetic vacuum, which actually mirrors…
The use of ultrafast pump-probe conductivity (PPC) for studies of photoelectron dynamics in nonpolar molecular liquids has been based upon the perturbation of geminate recombination dynamics of trapped electrons by their laser…
To study the dynamics of chemical processes, we often adopt rate equations to observe the change in chemical concentrations. However, when the number of the molecules is small, the fluctuations cannot be neglected. We often study the…
Field emission coupled with molecular dynamics simulation (FEcMD) software package is a computational tool for studying the electron emission characteristics and the atomic structure evolution of micro- and nano-protrusions made of pure…
This work presents a new approach to efficiently model the cathode in the moving boundary value problem of electrochemical machining. Until recently, the process simulation with finite elements had the drawback of remeshing required by the…
Continuum solvation methods can provide an accurate and inexpensive embedding of quantum simulations in liquid or complex dielectric environments. Notwithstanding a long history and manifold applications to isolated systems in open boundary…
We study the dynamics of elastic interfaces-membranes-immersed in thermally excited fluids. The work contains three components: the development of a numerical method, a purely theoretical approach, and numerical simulation. In developing a…
In this letter, by writing the volume as a function of coordinates of atoms, we present a new constant-pressure molecular dynamics method with parameters free. This method is specially appropriate for the finite system in which the periodic…
The net charge of solvated entities, ranging from polyelectrolytes and biomolecules to charged nanoparticles and membranes, depends on the local dissociation equilibrium of individual ionizable groups. Incorporation of this phenomenon,…
The emergence of hydrodynamic behavior in electronic flow within clean, particle-hole-symmetric systems at half-filling is a non-trivial problem. Navier-Stokes (NS) equations describe the momentum flow, while experimental measurements…
An approach to correlated dynamics of quantum nuclei and electrons both in dynamical interaction with external environments is presented. This stochastic quantum molecular dynamics rests on a theorem that establishes a one-to-one…
The remarkable accuracy and versatility of single-molecule techniques make possible new measurements that are not feasible in bulk assays. Among these, the precise estimation of folding free energies using fluctuation theorems in…
While it is commonly observed that the shape dynamics of mammalian cells can undergo large random fluctuations, theoretical models aiming at capturing cell mechanics often focus on the deterministic part of the motion. In this paper, we…