相关论文: A Review of Wave Packet Molecular Dynamics
The study of wave packet is of great significance in quantum mechanics, optics and fluid mechanics. However, in order to solve the strict evolution behavior of wave packet, it is necessary not only to determine the parameters of various…
Molecular dynamics (MD) simulations enable the description of ma- terial properties and processes with atomistic detail by numerically solv- ing the time evolution of every atom in the system. We introduce Poly- merModeler, a…
The spatio-temporal evolution and breaking of relativistically intense wave packets in a cold homogeneous unmagnetized plasma has been studied analytically and numerically. A general expression for phase mixing time scale as a function of…
A kinetic approach for the evolution of ultracold neutral plasmas including interionic correlations and the treatment of ionization/excitation and recombination/deexcitation by rate equations is described in detail. To assess the…
Simulating dynamics of open quantum systems is sometimes a significant challenge, despite the availability of various exact or approximate methods. Particularly when dealing with complex systems, the huge computational cost will largely…
Although the accurate description of the wave propagation and absorption in plasmas requires complicated full wave solutions or kinetic simulations, the local dispersion analysis can still be helpful to capture the main physics of wave…
Wave packets provide a well established and versatile tool for studying time-dependent effects in molecular physics. Here, we demonstrate the application of wave packets to mesoscopic nanodevices at low temperatures. The electronic…
Chain-mapping techniques in combination with the time-dependent density matrix renormalization group are a powerful tool for the simulation of open-system quantum dynamics. For finite-temperature environments, however, this approach suffers…
The dynamics of a free charged particle, initially described by a coherent wave packet, interacting with an environment, i.e. the electromagnetic field characterized by a temperature $T$, is studied. Using the dipole approximation the exact…
The dynamics of quantum systems can be approximated by the time propagation of Gaussian wave packets. Applying a time dependent variational principle, the time evolution of the parameters of the coupled Gaussian wave packets can be…
Much of our mechanistic understanding of the functions of biological macromolecules is based on static structural experiments, which can be modelled either as single structures or conformational ensembles. While these provide us with…
We discuss the design of state-of-the-art numerical methods for molecular dynamics, focusing on the demands of soft matter simulation, where the purposes include sampling and dynamics calculations both in and out of equilibrium. We discuss…
Dynamical systems see widespread use in natural sciences like physics, biology, chemistry, as well as engineering disciplines such as circuit analysis, computational fluid dynamics, and control. For simple systems, the differential…
The MPSDynamics.jl package provides an easy to use interface for performing open quantum systems simulations at zero and finite temperatures. The package has been developed with the aim of studying non-Markovian open system dynamics using…
Efficient molecular dynamics (MD) simulation is vital for understanding atomic-scale processes in materials science and biophysics. Traditional density functional theory (DFT) methods are computationally expensive, which limits the…
We summarize a series of numerical experiments of collisional dynamics in dense stellar systems such as globular clusters (GCs) and in weakly collisional plasmas using a novel simulation technique, the so-called Multi-particle collision…
Molecular dynamics (MD) has long been the de facto choice for simulating complex atomistic systems from first principles. Recently deep learning models become a popular way to accelerate MD. Notwithstanding, existing models depend on…
Shielding effects in non-degenerate and degenerate plasmas are compared. A detailed derivation of the Wigner-Poisson system is provided for electrostatic quantum plasmas where relativistic, spin and collisional effects are not essential.…
We show how to simulate numerically both the evolution of 1D quantum systems under dissipation as well as in thermal equilibrium. The method applies to both finite and inhomogeneous systems and it is based on two ideas: (a) a representation…
Dynamical systems are ubiquitous within science and engineering, from turbulent flow across aircraft wings to structural variability of proteins. Although some systems are well understood and simulated, scientific imaging often confronts…