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Atomic scale simulations are a key element of modern science in that they allow to understand, and even predict, complex physical or chemical phenomena on the basis of the fundamental laws of nature. Among the different existing atomic…

Materials Science · Physics 2021-07-20 Alexandre Boulle , Alain Chartier , Aurélien Debelle , Xin Jin , Jean-Paul Crocombette

The three scanning electron microscope diffraction based techniques of electron channelling patterns (ECPs), electron channelling contrast imaging (ECCI), and electron back scatter diffraction (EBSD) are reviewed. The dynamical diffraction…

Materials Science · Physics 2019-04-12 AJ Wilkinson , PB Hirsch

The answers to many unsolved problems lie in the intractable chemical space of molecules and materials. Machine learning techniques are rapidly growing in popularity as a way to compress and explore chemical space efficiently. One of the…

Chemical Physics · Physics 2020-01-06 John E. Herr , Kevin Koh , Kun Yao , John Parkhill

Machine learning has proven to be a valuable tool to approximate functions in high-dimensional spaces. Unfortunately, analysis of these models to extract the relevant physics is never as easy as applying machine learning to a large dataset…

Materials Science · Physics 2020-05-06 Conrad W. Rosenbrock , Eric R. Homer , Gábor Csányi , Gus L. W. Hart

Relevant to broad applied fields and natural processes, interfacial ionic hydrates has been widely studied by ultrahigh-resolution atomic force microscopy (AFM). However, the complex relationship between AFM signal and the investigated…

Mesoscale and Nanoscale Physics · Physics 2023-04-25 Binze Tang , Yizhi Song , Mian Qin , Ye Tian , Duanyun Cao , Zhen Wei Wu , Ying Jiang , Limei Xu

Simulations at the atomic scale provide a direct and effective way to understand the mechanical properties of materials. In the regime of classical mechanics, simulations for the thermodynamic properties of metals and alloys can be done by…

Computational Physics · Physics 2019-11-05 Ka-Ming Tam , Nicholas Walker , Samuel Kellar , Mark Jarrell

The scanning transmission electron microscope, a workhorse instrument in materials characterization, is being transformed into an atomic-scale material manipulation platform. With an eye on the trajectory of recent developments and the…

Applied Physics · Physics 2023-08-15 Ondrej Dyck , Andrew R. Lupini , Stephen Jesse

We focus on the potential possibilities for supporting Scanning Probe Microscopy measurements, emphasizing the application of Artificial Intelligence, especially Machine Learning as well as quantum computing. It turned out that Artificial…

Neurons and Cognition · Quantitative Biology 2024-07-01 Agnieszka Pregowska , Agata Roszkiewicz , Magdalena Osial , Michael Giersig

Defects in crystalline materials control the properties of materials, and their characterization focuses our strategies to optimize performance. Electron microscopy has served as the backbone of our understanding of defect structure and…

Materials Science · Physics 2019-03-19 Daniel S. Gianola , T. Ben Britton , Stefan Zaefferer

The use of machine learning to estimate the energy of a group of atoms, and the forces that drive them to more stable configurations, has revolutionized the fields of computational chemistry and materials discovery. In this domain, rigorous…

Chemical Physics · Physics 2025-10-28 Filippo Bigi , Marcel Langer , Michele Ceriotti

A numerical analysis of the origin of the atomic-scale contrast in Kelvin probe force microscopy (KPFM) is presented. Atomistic simulations of the tip-sample interaction force field have been combined with a non-contact Atomic Force…

Atomic and Molecular Clusters · Physics 2009-07-24 Laurent Nony , Adam S. Foster , Franck Bocquet , Christian Loppacher

Atomic Force Microscopy (AFM) has become established as a powerful and a versatile tool for investigating local mechanical properties. In addition, it has been made possible to take advantage of the AFM tip-sample interaction, to perturb,…

The design of an atomic force microscope with an all-fiber interferometric detection scheme capable of atomic resolution at about 500 mK is presented. The microscope body is connected to a small pumped 3He reservoir with a base temperature…

Instrumentation and Detectors · Physics 2016-08-03 Henning von Allwörden , Kai Ruschmeier , Arne Köhler , Thomas Eelbo , Alexander Schwarz , Roland Wiesendanger

Automated experiments in 4D Scanning Transmission Electron Microscopy are implemented for rapid discovery of local structures, symmetry-breaking distortions, and internal electric and magnetic fields in complex materials. Deep kernel…

Materials Science · Physics 2022-04-22 Kevin M. Roccapriore , Ondrej Dyck , Mark P. Oxley , Maxim Ziatdinov , Sergei V. Kalinin

Classical empirical force fields have dominated biomolecular simulation for over 50 years. Although widely used in drug discovery, crystal structure prediction, and biomolecular dynamics, they generally lack the accuracy and transferability…

Obtaining the atomistic structure and dynamics of disordered condensed phase systems from first principles remains one of the forefront challenges of chemical theory. Here we exploit recent advances in periodic electronic structure to show…

This study presents an advanced numerical framework that integrates experimentally acquired Atomic Force Microscope (AFM) data into high-fidelity simulations for adhesive rough contact problems, bridging the gap between experimental physics…

Computational Engineering, Finance, and Science · Computer Science 2025-04-04 Maria Rosaria Marulli , Jacopo Bonari , Pasqualantonio Pingue , Marco Paggi

We have developed a modeling method suitable to analyze single- and multiple-electron resonances detected by electric-field-sensitive scanning probe techniques. The method is based on basic electrostatics and a numerical boundary-element…

Mesoscale and Nanoscale Physics · Physics 2009-11-13 S. H. Tessmer , I. Kuljanishvili

We introduce a variational approximation to the microscopic dynamics of rare conformational transitions of macromolecules. Within this framework it is possible to simulate on a small computer cluster reactions as complex as protein folding,…

Soft Condensed Matter · Physics 2015-02-19 S. a Beccara , L. Fant , P. Faccioli

Electron microscopy is widely used to explore defects in crystal structures, but human detecting of defects is often time-consuming, error-prone, and unreliable, and is not scalable to large numbers of images or real-time analysis. In this…