Related papers: New angles on standard force fields: towards a gen…

In a recent paper by Iglesias, Rumpf and Scherzer (Found. Comput. Math. 18(4), 2018) a variational model for deformations matching a pair of shapes given as level set functions was proposed. Its main feature is the presence of anisotropic…

Lithium diffusion in solid-state battery anodes occurs through thermally activated hops between metastable sites often separated by large energy barriers, making such events rare on ab initio molecular dynamics (AIMD) timescales. Here, we…

Arrangement of interacting particles on a sphere is historically a well known problem, however, ordering of particles with anisotropic interaction, such as the dipole-dipole interaction, has remained unexplored. We solve the orientational…

Methodologies for creating reactive potential energy surfaces from molecular mechanics force-fields are becoming increasingly popular. To date, molecular mechanics force-fields use harmonic expressions to treat bonding stretches, which is a…

The ability to accurately model interatomic interactions in large-scale systems is fundamental to understanding a wide range of physical and chemical phenomena, from drug-protein binding to the behavior of next-generation materials. While…

Molecular dynamics (MD) simulations employing classical force fields constitute the cornerstone of contemporary atomistic modeling in chemistry, biology, and materials science. However, the predictive power of these simulations is only as…

The present study investigates the interaction of an equidistant three-level atom and a single-mode cavity field that has been initially prepared in a generalized coherent state. The atom-field interaction is considered to be, in general,…

Atomic force microscopy (AFM) is a key tool for characterising nanoscale structures, with functionalised tips now offering detailed images of the atomic structure. In parallel, AFM simulations using the particle probe model provide a…

The article proposes generalizations of the macroscopic model of plasma of scalar charged particles to the cases of inter-particle interaction with multiple scalar fields and negative effective masses of these particles. The model is based…

Amplitude-modulation atomic force microscopy (AM-AFM) measures nanoscale surface structures by detecting changes in the cantilever oscillation amplitude, contributing to materials research. AM-AFM can non-destructively observe fragile…

Atomic Force Microscopy (AFM) methods utilizing resonant mechanical vibrations of cantilevers in contact with a sample surface have shown sensitivities as high as few picometers for detecting surface displacements. Such a high sensitivity…

Atomistic simulations of matter, especially those that leverage first-principles (ab initio) electronic structure theory, provide a microscopic view of the world, underpinning much of our understanding of chemistry and materials science.…

We extend thresholding methods for numerical realization of mean curvature flow on obstacles to the anisotropic setting where interfacial energy depends on the orientation of the interface. This type of schemes treats the interface…

Detection of dynamic surface displacements associated with local changes in material strain provides access to a number of phenomena and material properties. Contact resonance-enhanced methods of Atomic Force Microscopy (AFM) have been…

Quantum-mechanically-driven charge polarization and charge transfer are ubiquitous in biomolecular systems, controlling reaction rates, allosteric interactions, ligand-protein binding, membrane transport, and dynamically-driven structural…

Electrostatic field matching (EFM) has recently appeared as a novel physics-inspired paradigm for data generation and transfer using the idea of an electric capacitor. However, it requires modeling electrostatic fields using neural…

A new simulation approach of field evaporation is presented. The model combines classical electrostatics with molecular dynamics (MD) simulations. Unlike previous atomic-level simulation approaches, our method does not rely on an…

We propose to incorporate grain boundary (GB) anisotropy in phase-field modeling by extending the standard partial differential equations formulation to include a nonlocal functional of an orientation field. Regardless of the number of…

Atomic force microscopy (AFM) is a mechanical profiling technique that allows to image surfaces with atomic resolution. Recent progress in reducing the noise of this technique has led to a resolution level where previously undetectable…

We investigate the reaction path followed by Heavy Ion Collisions with exotic nuclear beams at low energies. We will focus on the interplay between reaction mechanisms, fusion vs. break-up (fast-fission, deep-inelastic), that in exotic…