相关论文: Accelerating Fermionic Molecular Dynamics

The development and implementation of increasingly accurate methods for electronic structure calculations mean that, for many atomistic simulation problems, treating light nuclei as classical particles is now one of the most serious…

Observational data require a rich variety of mechanisms to accelerate fast particles in astrophysical environments operating under different conditions. The mechanisms discussed in the literature include varying magnetic fields in compact…

We propose a modification of the Hybrid-Monte-Carlo algorithm that allows for a larger step-size of the integration scheme at constant acceptance rate. The key ingredient is the splitting of the pseudo-fermion action into two parts. We test…

We apply a recent proposal to speed up the Hybrid-Monte-Carlo simulation of systems with dynamical fermions to two flavour QCD with clover-improvement. The basic idea of our proposal is to split the fermion matrix into two factors with a…

We propose a modification of the Hybrid-Monte-Carlo algorithm that allows for a larger step-size of the integration scheme at constant acceptance rate. The key ingredient is that the pseudo-fermion action is split into two parts. We test…

We present initial results of the use of Force Gradient integrators for lattice field theories. These promise to give significant performance improvements, especially for light fermions and large lattices. Our results show that this is…

Various kinetic Monte Carlo algorithms become inefficient when some of the population sizes in a system are large, which gives rise to a large number of reaction events per unit time. Here, we present a new acceleration algorithm based on…

The advantages of using Multi-Step corrections for simulations of lattice gauge theories with dynamical fermions will be discussed. This technique is suited for algorithms based on the Multi-Boson representation of the dynamical fermions as…

This work presents a multi-layered methodology for efficiently accelerating multimodal foundation models (MFMs). It combines hardware and software co-design of transformer blocks with an optimization pipeline that reduces computational and…

In order to treat low-energy heavy-ion reactions, we make an extension of quantum molecular dynamics method. A phenomenological Pauli potential is introduced into effective interactions to approximate the nature of the Fermion many-body…

The introduction of accelerator devices such as graphics processing units (GPUs) has had profound impact on molecular dynamics simulations and has enabled order-of-magnitude performance advances using commodity hardware. To fully reap these…

This review gives an overview on the research of algorithms for dynamical fermions used in large scale lattice QCD simulations. First a short overview on the state-of-the-art of ensemble generation at the physical point is given. Followed…

Recently, fictitious identical particles have provided a promising way to overcome the fermion sign problem and have been used in path integral Monte Carlo (PIMC) to accurately simulate warm dense matter with up to 1000 electrons (T.…

Performing large-scale, accurate quantum simulations of many-fermion systems is a central challenge in quantum science, with applications in chemistry, materials, and high-energy physics. Despite significant progress, realizing generic…

This thesis is focused on the implementation and the application of a novel kind of algorithm which is expected to overcome the limitations of older schemes. This new algorithm is named Multiboson Method. It allows to simulate an arbitrary…

Machine learning potentials have emerged as a means to enhance the accuracy of biomolecular simulations. However, their application is constrained by the significant computational cost arising from the vast number of parameters compared to…

Neuromorphic Computing is a nascent research field in which models and devices are designed to process information by emulating biological neural systems. Thanks to their superior energy efficiency, analog neuromorphic systems are highly…

We compare the performance of the PHMC algorithm with the one of the HMC algorithm in practical simulations of lattice QCD. We show that the PHMC algorithm can lead to an acceleration of numerical simulations. It is demonstrated that the…

Geometry optimization is an important part of both computational materials and surface science because it is the path to finding ground state atomic structures and reaction pathways. These properties are used in the estimation of…

Multiple time-scale algorithms exploit the natural separation of time-scales in chemical systems to greatly accelerate the efficiency of molecular dynamics simulations. Although the utility of these methods in systems where the interactions…