相关论文: CHAMPION: Chalmers Hierarchical Atomic, Molecular,…
Calculating the observable properties of chemical systems is often classically intractable and is widely viewed as a promising application of quantum information processing. Yet one of the most common and important chemical systems in…
Contemporary materials science research is heavily conducted in silico, involving massive simulations of the atomic-scale evolution of materials. Cataloging basic patterns in the atomic displacements is key to understanding and predicting…
A method is presented that, when used in conjunction with single molecule experimental techniques, allows for the extraction of rates and mechanical properties of a biomolecule undergoing transitions between mechanically distinct states.…
Accurately modeling chemical reactions in molecular dynamics simulations requires detailed pre- and post-reaction templates, often created through labor-intensive manual workflows. This work introduces a Python-based algorithm that…
We consider the certification of temporal quantum correlations using the pseudo-density matrix (PDM), an extension of the density matrix to the time domain, where negative eigenvalues are key indicators of temporal correlations.…
This paper illustrates a further application of topological data analysis to the study of self-organising models for chemical and biological systems. In particular, we investigate whether topological summaries can capture the parameter…
Topological phases of noninteracting particles are distinguished by global properties of their band structure and eigenfunctions in momentum space. On the other hand, group theory as conventionally applied to solid-state physics focuses…
We present a graph theory-based method to characterise flow defects and structural shifts in condensed matter. We explore the connection between dynamical properties, particularly the recently introduced concept of ''softness'', and…
Principles that predict reactions or properties of materials define the discipline of chemistry. In this work we derive chemical rules, based on atomic distances and chemical bond character, which predict topological materials in compounds…
Change points in real-world systems mark significant regime shifts in system dynamics, possibly triggered by exogenous or endogenous factors. These points define regimes for the time evolution of the system and are crucial for understanding…
In this work we address systems described by time-dependent non-Hermitian Hamiltonians under time-dependent Dyson maps. We shown that when starting from a given time-dependent non-Hermitian Hamiltonian which is not itself an observable, an…
This paper proposes a novel approach for detecting the topology of distribution networks based on the analysis of time series measurements. The time-based analysis approach draws on data from high-precision phasor measurement units (PMUs or…
Time series anomaly detection is a critical task across various industrial domains. However, capturing temporal dependencies and multivariate correlations within patch-level representation learning remains underexplored, and reliance on…
A basic principle in crystal structure determination is that there should be proper distances between adjacent atoms. Therefore, detection of atom bumping is of fundamental significance in structure determination, especially in the direct…
We examine the use of synchronization as a mechanism for extracting parameter and state information from experimental systems. We focus on important aspects of this problem that have received little attention previously, and we explore them…
Topological indices are graph-theoretic descriptors that play a crucial role in mathematical chemistry, capturing the structural characteristics of molecules and enabling the prediction of their physicochemical properties. A widely studied…
Identifying independently moving objects is an essential task for dynamic scene understanding. However, traditional cameras used in dynamic scenes may suffer from motion blur or exposure artifacts due to their sampling principle. By…
Simulating the quantum dynamics of molecules in the condensed phase represents a longstanding challenge in chemistry. Trapped-ion quantum systems may serve as a platform for the analog-quantum simulation of chemical dynamics that is beyond…
We consider a quantum system with a time-independent Hamiltonian parametrized by a set of unknown parameters $\alpha$. The system is prepared in a general quantum state by an evolution operator that depends on a set of unknown parameters…
The experimental detection of non-equilibrium quantum criticality remains a challenge, as traditional signatures like dynamical quantum phase transitions rely on hard-to-measure global properties. Here, we demonstrate that local connected…