相关论文: Intermixing in Cu/Co: molecular dynamics simulatio…
Surface charge controls many static and dynamic properties of soft matter and micro/nanofluidic systems, but its unambiguous measurement forms a challenge. Standard characterization methods typically probe an effective surface charge, which…
In multilevel 3D integrated packaging, three major microstructures are viable due to the application of low volume of solders in different sizes, and/or processing conditions. Thermodynamics and kinetics of binary compounds in Cu/Sn/Cu low…
By performing an ensemble of molecular dynamics simulations, the model-dependent ionisation state is computed for strongly interacting systems self-consistently. This is accomplished through a free energy minimisation framework based on the…
Heavy-ion collisions can be simulated by means of comprehensive approaches, to include the many different reaction mechanisms which may contribute. QMD models and their relativistic extensions are examples of these approaches based on Monte…
Experiment Directed Simulations (EDS) is a method within a class of techniques seeking to improve molecular simulations by minimally biasing the system Hamiltonian to reproduce certain experimental observables. In a previous application of…
In this work, we employ trajectory-based simulations to predict the electronic coherences created by nonadiabatic dynamics near conical intersections. The mapping approach to surface hopping (MASH) is compared with standard fewest-switches…
An investigation of the possible inflation of stimulated Brillouin backscattering (SBS) due to ion kinetic effects is presented using electromagnetic particle simulations and integrations of three-wave coupled-mode equations with linear and…
Three coarse-grained molecular dynamics (MD) models are investigated with the aim of developing and analyzing multiscale methods which use MD simulations in parts of the computational domain and (less detailed) Brownian dynamics (BD)…
Massively parallel computer architectures create new opportunities for the performance of long-timescale molecular dynamics (MD) simulations. Here, we introduce the path-accelerated molecular dynamics (PAMD) method that takes advantage of…
We describe and implement iMapD, a computer-assisted approach for accelerating the exploration of uncharted effective Free Energy Surfaces (FES), and more generally for the extraction of coarse-grained, macroscopic information from…
We present results for the inner-shell electron-impact excitation of Fe$^{15+}$ using the intermediate-coupling frame transformation {\it R}-matrix approach in which Auger-plus-radiation damping has been included. The target and…
The rate of diffusion of a Cu adatom on the Cu(100) surface is calculated using thermodynamic integration within the transition state theory. The results are found to be in excellent agreement with the essentially exact values from…
Infrared-visible image fusion aims to create an information-rich fused image by integrating the complementary thermal saliency from infrared sensing and fine textures from visible imaging. Such accurate fusion is essential for real-world…
Massively-parallel molecular dynamics simulation is applied to systems containing electrolytes, vapour-liquid interfaces, and biomolecules in contact with water-oil interfaces. Novel molecular models of alkali halide salts are presented and…
Pump-probe spectroscopy is a powerful tool for probing response dynamics of quantum many-body systems in and out-of-equilibrium. Quantum computers have proved useful in simulating such experiments by exciting the system, evolving, and then…
Molecular dynamics (MD) is a widely-used tool for simulating the molecular and materials properties. It is a common wisdom that molecular dynamics simulations should obey physical laws and, hence, lots of effort is put into ensuring that…
We present a highly efficient molecular dynamics scheme for calculating the concentration depth profile of dopants in ion irradiated materials. The scheme incorporates several methods for reducing the computational overhead, plus a rare…
We use machine learning to enable large-scale molecular dynamics (MD) of a correlated electron model under the Gutzwiller approximation scheme. This model exhibits a Mott transition as a function of on-site Coulomb repulsion $U$. The…
We propose a novel scheme for probing vibronic coherence in charge migration in molecules utilizing strong field sequential double ionization. To demonstrate the feasibility of this approach, we perform full simulations of a pump-probe…
Bosonic exchange symmetry leads to fascinating quantum phenomena, from exciton condensation in quantum materials to the superfluidity of liquid Helium-4. Unfortunately, path integral molecular dynamics (PIMD) simulations of bosons are…