Related papers: Multistep Methods for Lattice QCD Simulations
We propose new local error estimators for splitting and composition methods. They are based on the construction of lower order schemes obtained at each step as a linear combination of the intermediate stages of the integrator, so that the…
Current molecular dynamic simulations of biomolecules using multiple time steps to update the slowingly changing force are hampered by an instability occuring at time step equal to half the period of the fastest vibrating mode. This has…
The current understanding of finite temperature phase transitions in QCD is reviewed. A critical discussion of refined phase transition criteria in numerical lattice simulations and of analytical tools going beyond the mean-field level in…
Quantum computers, with parallel computing and entanglement effects, excel in cryptography analysis and big data processing. However, they are not fully developed yet, and their performance needs further evaluation. Traditional computer…
We survey results in lattice quantum chromodynamics from groups in the USQCD Collaboration. The main focus is on physics, but many aspects of the discussion are aimed at an audience of computational physicists.
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…
This study aims at finding a method for constructing molecular dynamics like models using the formalism of cellular automata for fast simulation of fluid dynamic systems (including compressible phenomena). In as much as the results…
In this paper we present an extension of standard iterative splitting schemes to multiple splitting schemes for solving higher order differential equations. We are motivated by dynamical systems, which occur in dynamics of the electrons in…
In this paper, we are concerned with the construction and analysis of a new class of methods obtained as double jump compositions with complex coefficients and projection on the real axis. It is shown in particular that the new integrators…
Molecular dynamics (MD) simulation is essential for various scientific domains but computationally expensive. Learning-based force fields have made significant progress in accelerating ab-initio MD simulation but are not fast enough for…
The advances in materials and biological sciences have necessitated the use of molecular simulations to study polymers. The Markov chain Monte Carlo simulations enable the sampling of relevant microstates of polymeric systems by traversing…
We apply the concept of multistep cascading to the problem of fourth-harmonic generation in a single quadratic crystal. We analyze a new model of parametric wave mixing and describe its stationary solutions for two- and three-color plane…
This review article is intended as a practical guide for newcomers to the field of kinetic Monte Carlo (KMC) simulations, and specifically to lattice KMC simulations as prevalently used for surface and interface applications. We will…
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…
Symplectic N-body integrators are widely used to study problems in celestial mechanics. The most popular algorithms are of 2nd and 4th order, requiring 2 and 6 substeps per timestep, respectively. The number of substeps increases rapidly…
In the formalism of constrained mechanics, such as that which underlies the SHAKE and RATTLE methods of molecular dynamics, we present an algorithm to convert any one-step integration method to a variational integrator of the same order.…
Combined Transmission and Distribution Systems (CoTDS) simulation for power systems requires development of algorithms and software that are numerically stable and at the same time accurately simulate dynamic events that can occur in…
The computational requirements and dynamics of Monte Carlo simulations of unquenched QCD incorporating the infrared quark eigenmodes (up to $\approx \Lambda_{QCD}$) exactly and UV modes via a loop representation are discussed. The accuracy…
In recent years, reallistic unquenched QCD simulations have been carried out with various lattice actions. In this report, I explain the progress in theory and algorithms and some of the physics results.
Quantum computers promise to solve several categories of problems faster than classical computers ever could. Current research mostly focuses on qubits, i.e., systems where the unit of information can assume only two levels. However, the…