Related papers: New angles on standard force fields: towards a gen…
Phase-field models of microstructural pattern formation during alloy solidification are commonly solved numerically using the finite-difference method, which is ideally suited to carry out computationally efficient simulations on massively…
Spherically-symmetric atom-centered descriptors of atomic environments have been widely used for constructing potential or free energy surfaces of atomistic and colloidal systems and to characterize local structures using machine learning…
The glass transition of a hard sphere system is investigated within the framework of the density functional theory (DFT). Molecular dynamics (MD) simulations are performed to study dynamical behavior of the system on the one hand and to…
We establish the equivalence of a recently introduced discrete model of the hydrophobic interaction, as well as its extension to continuous state variables, with the Ising model in a magnetic field with temperature-dependent strength. In…
Nd-Fe-B magnets are the most widely used high performance magnets in the world today, and remain the subject of both experimental and computational research aimed at understanding and optimizing them. Atomistic spin dynamics (ASD) is one…
Electrostatic interactions fundamentally govern the structure, stability, and dynamics of charged (bio)matter, yet the impact of heterogeneous and anisotropic charge distributions on the behavior of protein solutions remains elusive. Here,…
Observational studies of magnetic fields are vital as magnetic fields play a crucial role in various astrophysical processes, including star formation, accretion of matter, transport processes (e.g., transport of heat), and cosmic rays. We…
Physics-based, atom-centered machine learning (ML) representations have been instrumental to the effective integration of ML within the atomistic simulation community. Many of these representations build off the idea of atoms as having…
Azimuthal distributions of charged particles and intermediate mass fragments emitted in Au+Au collisions at 600AMeV have been measured using the FOPI facility at GSI-Darmstadt. Data show a strong increase of the in-plane azimuthal…
Precise manipulation of single molecules has already led to remarkable insights in physics, chemistry, biology and medicine. However, widespread adoption of single-molecule techniques has been impeded by equipment cost and the laborious…
Taking N2 and O2 as examples, we theoretically study the post-ionization dynamics of molecules in strong laser fields using a density matrix method for open systems, focusing on the effect of ionization-produced coherence on the dynamics of…
We introduce unconditionally stable finite element approximations for a phase field model for solidification, which take highly anisotropic surface energy and kinetic effects into account. We hence approximate Stefan problems with…
The possibility to construct and parametrize the nonbonded interactions in atomistic force fields based on the valence electron structure of molecules is explored in this paper. Three different charge distribution models using simple…
Mesoscale phenomena -- involving a level of description between the finest atomistic scale and the macroscopic continuum -- can be studied by a variation on the usual atomistic-level molecular dynamics (MD) simulation technique. In…
We propose a new method to investigate interactions involved in atomic force microscopy (AFM). It is a dynamical method relying on the growth of oscillations via parametric resonance. With this method the second and third derivatives of the…
We present a systematic and reliable methodology, termed hierarchical mean-field theory (HMFT), to study and predict the behavior of strongly coupled many-particle systems. HMFT is a simple approximation, based upon group theoretical…
Electron quantum path interferences in strongly laser-driven aligned molecules and their dependence on the molecular alignment is an essential open problem in strong-field molecular physics. Here, we demonstrate an approach which provides…
Simulations with an explicit description of intermolecular forces using electronic structure methods are still not feasible for many systems of interest. As a result, empirical methods such as force fields (FF) have become an established…
Strong field photoemission and electron recollision provide a viable route to extract electronic and nuclear dynamics from molecular targets with attosecond temporal resolution. However, since an {\em ab-initio} treatment of even the…
We present a multiscale atomistic-to-continuum method for ionic crystals with defects. Defects often play a central role in ionic and electronic solids, not only to limit reliability, but more importantly to enable the functionalities that…