相关论文: Extended First-Principles Molecular Dynamics Metho…

We demonstrate that the finite difference grid method (FDM) can be simply modified to satisfy the variational principle and enable calculations of both real and complex poles of the scattering matrix. These complex poles are known as…

Wavefunction extrapolation greatly reduces the number of self-consistent field (SCF) iterations and thus the overall computational cost of Born-Oppenheimer molecular dynamics (BOMD) that is based on the Kohn-Sham density functional theory.…

Temperature programmed desorption (TPD) is a well-known technique to study gas-surface processes, and it is characterized by two main quantities: the adsorbate binding energy and the pre-exponential factor. While the former has been well…

To deal with the multi-scale nature of the quench propagation problem in superconducting magnets, this work presents a quasi-three-dimensional (Q3D) approach combining a two-dimensional finite-element method (FEM) in the transversal…

A coarse-grained model is developed to allow large-scale molecular dynamics (MD) simulations of a branched polyetherimide derived from two backbone monomers [4,4'-bisphenol A dianhydride (BPADA) and m-phenylenediamine (MPD)], a chain…

Quantum mechanics/molecular mechanics (QM/MM) molecular dynamics (MD) simulations have been developed to simulate molecular systems, where an explicit description of changes in the electronic structure is necessary. However, QM/MM MD…

In this paper, exponential energy-preserving methods are formulated and analysed for solving charged-particle dynamics in a strong and constant magnetic field. The resulting method can exactly preserve the energy of the dynamics. Moreover,…

A hyperbolic system approach is proposed for robust computation of anisotropic diffusion equations that appear in quasineutral plasmas. Though the approach exhibits merits of high extensibility and accurate flux computation, the…

When supersonic plasma flows collide, many physical processes contribute to the morphology of the resulting shock. One of these processes is the acceleration of non-thermal ions, which will, eventually, reach relativistic speeds and become…

We propose a multi-messenger frontier probe of non-thermal or freeze-in massive particle (FIMP) dark matter (DM) by considering an effective field theory (EFT) setup. Assuming leptophilic operators connecting DM with the standard model (SM)…

In this work, we propose to use the Reduced-Basis Method (RBM) as a model order reduction approach to solve Maxwell's equations in electromagnetic (EM) scatterers based on plasma to build a metasurface, taking into account a parameter,…

Constant potential method molecular dynamics simulation (CPM MD) enables the accurate modelling of atomistic electrode charges when studying the electrode-electrolyte interface at the nanoscale. Here we extend the theoretical framework of…

Faceted shapes, such as polyhedra, are commonly found in systems of nanoscale, colloidal, and granular particles. Many interesting physical phenomena, like crystal nucleation and growth, vacancy motion, and glassy dynamics are challenging…

For 35 years, {\it ab initio} molecular dynamics (AIMD) has been the method of choice for modeling complex atomistic phenomena from first principles. However, most AIMD applications are limited by computational cost to systems with…

Stochastic and mixed stochastic-deterministic density functional theory (DFT) are promising new approaches for the calculation of the equation-of-state and transport properties in materials under extreme conditions. In the intermediate warm…

Time domain simulations of electromagnetic problems are highly valuable in engineering applications, as they allow for the analysis of transient behavior and broadband responses. These simulations utilize time stepping schemes, where each…

We use the renormalization scheme of QED (Quantum Electrodynamics) in real-time formalism to calculate the effective parameters of the theory, indicating the existence of relativistic QED plasma at extremely high temperatures and extremely…

An extension of the relativistic density functional approach to the equation of state for strongly interacting matter is suggested which generalizes a recently developed modified excluded-volume mechanism to the case of temperature and…

The evaluation of long-range Coulomb interactions is a significant cost in molecular dynamics (MD), even when using Particle Mesh Ewald (PME) or Particle-Particle-Particle-Mesh (PPPM) methods, which rely on Ewald splitting and the fast…

Within the framework of non-relativistic quantum mechanics, the ro-vibrational energy spectra of the improved deformed exponential-type potential model are obtained using the Greene-Aldrich approximation scheme and an appropriate coordinate…