相关论文: Accelerating Fermionic Molecular Dynamics

We propose a Constraint Molecular Dynamics model for Fermionic system. In this approach the equations of motion of wave packets for the nuclear many-body problem are solved by imposing that the one-body occupation probability…

Molecular dynamics (MD) simulations employing classical force fields constitute the cornerstone of contemporary atomistic modeling in chemistry, biology, and materials science. However, the predictive power of these simulations is only as…

When approaching the continuum limit in lattice QCD or other theories in a setup with topological sectors, conventional update algorithms experience a particularly severe form of critical slowing down that is caused by high action barriers…

Magnetic reconnection drives multi-species particle acceleration broadly in space and astrophysics. We perform the first 3D hybrid simulations (fluid electrons, kinetic ions) that contain sufficient scale separation to produce nonthermal…

We introduce a modified molecular dynamics algorithm that allows one to freeze the dynamics of parts of a physical system, and thus concentrate the simulation effort on selected, central degrees of freedom. This freezing, in contrast to…

Understanding protein dynamics are essential for deciphering protein functional mechanisms and developing molecular therapies. However, the complex high-dimensional dynamics and interatomic interactions of biological processes pose…

Computational chemistry allows researchers to experiment in sillico: by running a computer simulations of a biological or chemical processes of interest. Molecular dynamics with molecular mechanics model of interactions simulates N-body…

Simulating the properties of many-body fermionic systems is an outstanding computational challenge relevant to material science, quantum chemistry, and particle physics. Although qubit-based quantum computers can potentially tackle this…

We present a set of related Hybrid Monte Carlo methods to simulate an arbitrary number of dynamical overlap fermions. Each fermion is represented by a chiral pseudo-fermion field. The new algorithm reduces critical slowing down in the…

Biomolecular force fields have been traditionally derived based on a mixture of reference quantum chemistry data and experimental information obtained on small fragments. However, the possibility to run extensive molecular dynamics…

The generic acceleration model for ultra high energy cosmic rays, which has been introduced in {\tt 1006.5708 [astro-ph.HE]}, suggests various types of electromagnetic interactions between cosmic charged particles and the different types of…

Tempering is used to change the quark mass while remaining in equilibrium between the trajectories of a standard hybrid Monte Carlo simulation of four flavours of staggered fermions. The algorithm is faster for small enough quark masses,…

Fermionic Molecular Dynamics (FMD) models a system of fermions by means of many-body states which are composed of antisymmetrized products of single-particle states. These consist of one or several Gaussians localized in coordinate and…

Conventional theoretical and computational approaches to fully coupled quantum molecular dynamics, i.e. when both the electrons and nuclei are treated as quantum-mechanical particles, are impractical for all but the smallest chemical…

Hybrid particle-field molecular dynamics combines standard molecular potentials with density-field models into a computationally efficient methodology that is well-adapted for the study of mesoscale soft matter systems. Here, we introduce a…

The Fast Multipole Method (FMM) offers an acceleration for pairwise interaction calculation, known as $N$-body problems, from $\mathcal{O}(N^2)$ to $\mathcal{O}(N)$ with $N$ particles. This has brought dramatic increase in the capability of…

The subject of this paper is stochastic acceleration by plasma turbulence, a process akin to the original model proposed by Fermi. We review the relative merits of different acceleration models, in particular the so called first order Fermi…

In this work, within the framework of path integral Monte Carlo, we construct a pseudo-fermion propagator by replacing the original fermionic determinant with its absolute value. This modified propagator defines an auxiliary system free…

In the rapidly evolving landscape of artificial intelligence, large language models (LLMs) and graph processing have emerged as transformative technologies for natural language processing (NLP), computer vision, and graph-structured data…

We consider quantum spin chains with a hidden free fermionic structure, distinct from the Jordan-Wigner transformation and its generalizations. We express selected local operators with the hidden fermions. This way we can exactly solve the…