Related papers: Accelerating Fermionic Molecular Dynamics
The design of microfluidic devices is a cumbersome and tedious process that can be significantly improved by simulation. Methods based on Computational Fluid Dynamics (CFD) are considered state-of-the-art, but require extensive compute time…
Here, we introduce Linac_Gen, a tool developed at Fermilab, which combines machine learning algorithms with Particle-in-Cell methods to advance beam dynamics in linacs. Linac_Gen employs techniques such as Random Forest, Genetic Algorithms,…
Recently, the spectral manipulation of single photons has been achieved through spatial-temporal modulation of the optical refractive index. Here, we generalize this mechanism to massive particles, i.e. realizing the acceleration or…
The mechanism of diffusive Fermi acceleration at collisionless plasma shock waves is widely invoked in astrophysics to explain the appearance of non-thermal particle populations in a variety of environments, including sites of cosmic ray…
Extensions and improvements of empirical force fields are discussed in view of applications to computational vibrational spectroscopy and reactive molecular dynamics simulations. Particular focus is on quantitative studies which make…
There is no single mechanism by which fast particles are accelerated in astrophysical environments, and it is now recognized that the data require a rich variety of different mechanisms operating under different conditions. The mechanisms…
Molecular simulations are essential tools in computational chemistry, enabling the prediction and understanding of molecular interactions and thermodynamic properties of biomolecules. However, traditional force fields face significant…
We present the molecular hyperdynamics algorithm and its implementation to the nonorthogonal tight-binding model NTBM and the corresponding software. Due to its multiscale structure, the proposed approach provides the long time scale…
We theoretically study the dynamics of $n$-level spin-orbit coupled alkaline-earth fermionic atoms with SU($n$) symmetric interactions. We consider three dimensional lattices with tunneling along one dimension, and the internal levels…
Population annealing is a powerful tool for large-scale Monte Carlo simulations. We adapt this method to molecular dynamics simulations and demonstrate its excellent accelerating effect by simulating the folding of a short peptide commonly…
We analyse processes of particle acceleration in the Fermi Bubbles. The goal of our investigations is to obtain restrictions for acceleration mechanisms. Our analysis of the three processes: acceleration from background plasma,…
We show that stochastic acceleration can be achieved under the perturbed iterate framework (Mania et al., 2017) in asynchronous lock-free optimization, which leads to the optimal incremental gradient complexity for finite-sum objectives. We…
Simulating noninteracting fermion systems is a common task in computational many-body physics. In absence of translational symmetries, modeling free fermions on $N$ modes usually requires poly$(N)$ computational resources. While often…
This review aims at providing an up-to-date status and a general introduction to the subject of the numerical study of energetic particle acceleration and transport in turbulent astrophysical flows. The subject is also complemented by a…
We apply the Hybrid Monte Carlo method to the simulation of overlap fermions. We give the fermionic force for the molecular dynamics update. We present early results on a small dynamical chiral ensemble.
The dynamical reaction of the particles accelerated at a shock front by the first order Fermi process can be determined within kinetic models that account for both the hydrodynamics of the shocked fluid and the transport of the accelerated…
The advent of hybrid computing platforms consisting of quantum processing units integrated with conventional high-performance computing brings new opportunities for algorithm design. By strategically offloading select portions of the…
In the multi-cell multiuser multi-input multi-output (MU-MIMO) systems, fractional programming (FP) has demonstrated considerable effectiveness in optimizing beamforming vectors, yet it suffers from high computational complexity. Recent…
We give some new performance results for the Hybrid Monte Carlo (HMC) simulation of dynamical clover-improved Wilson fermions using an improved pseudo-fermion action. The generalisation of even-odd preconditioning for the standard Wilson…
The efficient simulation of fluid-structure interactions at zero Reynolds number requires the use of fast summation techniques in order to rapidly compute the long-ranged hydrodynamic interactions between the structures. One approach for…