Kevin Schäfers , Jacob Finkenrath , Michael Günther , Francesco Knechtli
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引用次数: 0
Abstract
We propose a new framework of Hessian-free force-gradient integrators that do not require the analytical expression of the force-gradient term based on the Hessian of the potential. Due to that the new class of decomposition algorithms for separable Hamiltonian systems with quadratic kinetic energy may be particularly useful when applied to Hamiltonian systems where an evaluation of the Hessian is significantly more expensive than an evaluation of its gradient, e.g. in molecular dynamics simulations of classical systems. Numerical experiments of an N-body problem, as well as applications to the molecular dynamics step in the Hybrid Monte Carlo (HMC) algorithm for lattice simulations of the Schwinger model and Quantum Chromodynamics (QCD) verify these expectations.
期刊介绍：
The focus of CPC is on contemporary computational methods and techniques and their implementation, the effectiveness of which will normally be evidenced by the author(s) within the context of a substantive problem in physics. Within this setting CPC publishes two types of paper.
Computer Programs in Physics (CPiP)
These papers describe significant computer programs to be archived in the CPC Program Library which is held in the Mendeley Data repository. The submitted software must be covered by an approved open source licence. Papers and associated computer programs that address a problem of contemporary interest in physics that cannot be solved by current software are particularly encouraged.
Computational Physics Papers (CP)
These are research papers in, but are not limited to, the following themes across computational physics and related disciplines.
mathematical and numerical methods and algorithms;
computational models including those associated with the design, control and analysis of experiments; and
algebraic computation.
Each will normally include software implementation and performance details. The software implementation should, ideally, be available via GitHub, Zenodo or an institutional repository.In addition, research papers on the impact of advanced computer architecture and special purpose computers on computing in the physical sciences and software topics related to, and of importance in, the physical sciences may be considered.
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