相关论文: Accelerating Fermionic Molecular Dynamics
We investigate the physics of particle acceleration at non-relativistic shocks exploiting two different and complementary approaches, namely a semi-analytic modeling of cosmic-ray modified shocks and large hybrid (kinetic protons/fluid…
Numerous algorithms and parallelisations have been developed for short-range particle simulations; however, none are optimally performant for all scenarios. Such a concept led to the prior development of the particle simulation library…
We present a method for enhanced sampling of molecular dynamics simulations using stochastic resetting. Various phenomena, ranging from crystal nucleation to protein folding, occur on timescales that are unreachable in standard simulations.…
We accelerate many-flavor lattice QCD simulations using multiple GPUs. Multiple pseudo-fermion fields are introduced additively and independently for each flavor in the many-flavor HMC algorithm. Using the independence of each…
Simulation of many-particle system evolution by molecular dynamics takes to decrease integration step to provide numerical scheme stability on the sufficiently large time interval. It leads to a significant increase of the volume of…
Brownian dynamics simulations are an increasingly popular tool for understanding spatially-distributed biochemical reaction systems. Recent improvements in our understanding of the cellular environment show that volume exclusion effects are…
A novel method combining the ensemble refinement by maximum entropy principle and the force field fitting approach is presented. Its formulation allows to continuously interpolate in between these two methods, which can thus be interpreted…
In this article we develop a general method to numerically calculate physical properties for a system of anyons with path integral molecular dynamics. We provide a unified method to calculate the thermodynamics of identical bosons, fermions…
A new version of the two-step multi-boson algorithm is developed with different fermion actions in the multi-boson and noisy Metropolis steps.
A formulation of the fermion action is discussed which includes an explicit four momentum boost on the field prior to discretisation. This is used to shift the zero of lattice momentum to lie near one of the on-shell quark poles. The…
We discuss the impact of various improvements on simulations of dynamical overlap fermions using the Hybrid Monte Carlo algorithm. We focus on the usage of fat links and multiple pseudo-fermion fields.
Following the line of \cite{AS} we propose an improved algorithm which allows to calculate a D-dimensional fermion determinant integrating the exponent of D+1 dimensional Hermitean bosonic action. For a finite extra dimension the…
The Fermionic Neural Network (FermiNet) is a recently-developed neural network architecture that can be used as a wavefunction Ansatz for many-electron systems, and has already demonstrated high accuracy on small systems. Here we present…
Thermodynamic computing has emerged as a promising paradigm for accelerating computation by harnessing the thermalization properties of physical systems. This work introduces a novel approach to solving quadratic programming problems using…
The accurate and efficient evaluation of potentials is of great importance for the numerical solution of partial differential equations. When the integration domain of the potential is irregular and is discretized by an unstructured mesh,…
The inherently high computational cost of iterative self-consistent-field (SCF) methods proves to be a critical issue delaying visual and haptic feedback in real-time quantum chemistry. In this work, we introduce two schemes for SCF…
Fourier acceleration is a technique used in Hybrid Monte Carlo simulations to decrease the autocorrelation between subsequent field configurations in the generated ensemble. It has been shown, in the perturbative limit, to eliminate the…
Much of our mechanistic understanding of the functions of biological macromolecules is based on static structural experiments, which can be modelled either as single structures or conformational ensembles. While these provide us with…
Machine learning force fields possess unprecedented potential in achieving both accuracy and efficiency in molecular simulations. Nevertheless, their application in organic systems is often hindered by structural collapse during simulation…
An accelerated polynomial expansion scheme to construct the density matrix in quantum mechanical molecular dynamics simulations is proposed. The scheme is based on recursive density matrix expansions, e.g. [Phys. Rev. B. 66 (2002), p.…