Related papers: Accelerating Fermionic Molecular Dynamics
We present a procedure for enhanced sampling of molecular dynamics simulations through informed stochastic resetting. Many phenomena, such as protein folding and crystal nucleation, occur over time scales that are inaccessible in standard…
In the simplified setting of the Schwinger model we present a systematic study on the simulation of dynamical fermions by global accept/reject steps that take into account the fermion determinant. A family of exact algorithms is developed,…
We introduce a novel computational framework for excited-states molecular quantum dynamics simulations driven by quantum computing-based electronic-structure calculations. This framework leverages the fewest-switches surface-hopping method…
While most work on the quantum simulation of chemistry has focused on computing energy surfaces, a similarly important application requiring subtly different algorithms is the computation of energy derivatives. Almost all molecular…
Optimally-shaped electromagnetic fields have the capacity to coherently control the dynamics of quantum systems and thus offer a promising means for controlling molecular transformations relevant to chemical, biological, and materials…
Neuromorphic photonic accelerators are becoming increasingly popular, since they can significantly improve computation speed and energy efficiency, leading to femtojoule per MAC efficiency. However, deploying existing DL models on such…
Conventional molecular dynamics simulations macromolecules require long computational times because the most interesting motions are very slow compared with the fast oscillations of bond lengths and bond angles that limit the integration…
A summary of recent developments in the field of simulation algorithms for dynamical fermions is given.
Design considerations for molecular dynamics algorithms capable of taking advantage of the computational power of a graphics processing unit (GPU) are described. Accommodating the constraints of scalable streaming-multiprocessor hardware…
The numerical computation of many hadronic correlation functions is exceedingly difficult due to the exponentially decreasing signal-to-noise ratio with the distance between source and sink. Multilevel integration methods, using independent…
The physics of particle acceleration in turbulent plasmas is a topic of broad interest, which is making rapid progress thanks to dedicated, large-scale numerical experiments. The first part of this paper presents an effective theory of…
The many-body states in an extended Fermionic Molecular Dynamics approach are flexible enough to allow the description of nuclei with shell model nature as well as nuclei with cluster and halo structures. Different many-body configurations…
Molecular dynamics is one of the most commonly used approaches for studying the dynamics and statistical distributions of many physical, chemical, and biological systems using atomistic or coarse-grained models. It is often the case,…
Within Fermionic Molecular Dynamics we investigate fragmentation of a compound system which was created in a heavy-ion collision at a beam energy in the Fermi energy domain and the decay of excited iron nuclei. We show that in FMD many-body…
The internal dynamics of strongly interacting systems and that of biomolecules such as proteins display several important analogies, despite the huge difference in their characteristic energy and length scales. For example, in all such…
We describe a Fourier Accelerated Hybrid Monte Carlo algorithm suitable for dynamical fermion simulations of non-gauge models. We test the algorithm in supersymmetric quantum mechanics viewed as a one-dimensional Euclidean lattice field…
Recent applications of machine learning and statistical inference provide case studies demonstrating how such approaches can accelerate the discovery process in physical chemistry and related fields. Examples discussed in this review…
We present a new molecular-dynamics algorithm for integrating the equations of motion for a system of particles interacting with mixed continuous/impulsive forces. This method, which we call Impulsive Verlet, is constructed using operator…
First-order Fermi acceleration processes at ultrarelativistic shocks are studied with Monte Carlo simulations. The accelerated particle spectra are derived by integrating the exact particle trajectories in a turbulent magnetic field near…
In quantum algorithms discovered so far for simulating scattering processes in quantum field theories, state preparation is the slowest step. We present a new algorithm for preparing particle states to use in simulation of Fermionic Quantum…