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Machine learning interatomic potentials (MLIPs) are routinely used to model diverse atomistic phenomena, yet parameterizing them to accurately capture solid-state phase transformations remains difficult. We present error metrics and…

Materials Science · Physics 2026-01-21 Lorenzo Piersante , Anirudh Raju Natarajan

Simulating nonlinear classical dynamics on a quantum computer is an inherently challenging task due to the linear operator formulation of quantum mechanics. In this work, we provide a systematic approach to alleviate this difficulty by…

Temporal irreversibility, often referred to as the arrow of time, is a fundamental concept in statistical mechanics. Markers of irreversibility also provide a powerful characterisation of information processing in biological systems.…

Neurons and Cognition · Quantitative Biology 2023-08-11 Andrea I Luppi , Fernando E. Rosas , Gustavo Deco , Morten L. Kringelbach , Pedro A. M. Mediano

An elementary collision model of a molecular reservoir is considered upon which an external field is applied and the work is dissipated into heat. To realize macroscopic irreversibility at the microscopic level, we introduce a ``graceful''…

Quantum Physics · Physics 2007-05-23 Lajos Diósi , Tova Feldmann , Ronnie Kosloff

Reversibility is a key issue in the interface between computation and physics, and of growing importance as miniaturization progresses towards its physical limits. Most foundational work on reversible computing to date has focussed on…

Logic in Computer Science · Computer Science 2011-12-01 Samson Abramsky

Missing transverse momentum is a crucial observable for physics at hadron colliders, being the only constraint on the kinematics of "invisible" objects such as neutrinos and hypothetical dark matter particles. Computing missing transverse…

This paper discusses the thermodynamic irreversibility realized in high-dimensional Hamiltonian systems with a time-dependent parameter. A new quantity, the irreversible information loss, is defined from the Lyapunov analysis so as to…

Statistical Mechanics · Physics 2009-10-31 Shin-ichi Sasa , Teruhisa S. Komatsu

Unstable periodic orbits are believed to underpin the dynamics of turbulence, but by their nature are hard to find computationally. We present a family of methods to converge such unstable periodic orbits for the incompressible…

Fluid Dynamics · Physics 2022-05-11 Jeremy P Parker , Tobias M Schneider

Modern approaches to causal modeling give a central role to interventions, which require the active input of an observer and introduces an explicit `causal arrow of time'. Causal models typically adopt a mechanistic interpretation,…

Quantum Physics · Physics 2019-08-23 Jacques Pienaar

It can be argued that the ordinary description of the reversible quantum process between two one-to-one correlated measurement outcomes is incomplete because, by not specifying the direction of causality, it allows causal structures that…

Quantum Physics · Physics 2023-11-02 Giuseppe Castagnoli

In spite of the fact that the Newtonian dynsmics of the underlying molecules do not seem to favor one direction of time over its opposite, the non-decreasing entropy of macroscopic physical systems provides a unique direction to 'the arrow…

Chaotic Dynamics · Physics 2007-05-23 Edward D Weinberger

We study the phenomenon of lack of reversibility in molecular dynamics algorithms for the case of Wilson's lattice QCD. We demonstrate that the classical equations of motion that are employed in these algorithms are chaotic in nature. The…

High Energy Physics - Lattice · Physics 2016-09-01 Chuan Liu , Andreas Jaster , Karl Jansen

For a periodically shaken optical lattice, effective time-reversal is investigated numerically. For interacting ultra-cold atoms, the scheme of [J. Phys. B 45, 021002 (2012)] involves a quasi-instantaneous change of both the…

Quantum Gases · Physics 2013-04-04 Christoph Weiss

Time reversal in a macroscopic system is contradicting daily experience. It is practically impossible to restore a shattered cup to its original state by just time reversing the microscopic dynamics that led to its breakage. Yet, with the…

In this paper, the emergence of macroscopic-scale pseudo time-irreversibility is studied in the closed classical many-body system of pair interacting particles. First, exact continuum equations are derived to the Hamiltonian dynamics…

Statistical Mechanics · Physics 2022-02-04 Gyula I. Toth

Reversibility is a key concept in Markov models and Master-equation models of molecular kinetics. The analysis and interpretation of the transition matrix encoding the kinetic properties of the model relies heavily on the reversibility…

Chemical Physics · Physics 2015-09-23 Benjamin Trendelkamp-Schroer , Hao Wu , Fabian Paul , Frank Noé

We propose a new class of univariate nonstationary time series models, using the framework of modulated time series, which is appropriate for the analysis of rapidly-evolving time series as well as time series observations with missing…

How does the arrow of time (dissipative, irreversible behavior) emerge from time-reversible Hamiltonian mechanics? Two ingredients are needed: the underlying system must be ergodic or phase-mixing, and our knowledge of the system must be…

Statistical Mechanics · Physics 2026-03-24 Katerina Mlada , Michal Pavelka , Vaclav Klika

The theoretical justification of the Hybrid Monte Carlo algorithm depends upon the molecular dynamics trajectories within it being exactly reversible. If computations were carried out with exact arithmetic then it would be easy to ensure…

High Energy Physics - Lattice · Physics 2009-10-28 R. G. Edwards , Ivan Horváth , A. D. Kennedy

We analyze the convergence of the irreversible event-chain Monte Carlo algorithm for continuous spin models in the presence of topological excitations. In the two-dimensional XY model, we show that the local nature of the Markov-chain…

Statistical Mechanics · Physics 2018-09-13 Ze Lei , Werner Krauth
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