Related papers: New angles on standard force fields: towards a gen…
We present an effective field theory (EFT) for a model-independent description of deformed atomic nuclei. In leading order this approach recovers the well-known results from the collective model by Bohr and Mottelson. When higher-order…
In [Phys. Rev. Lett. 128, 013001 (2022)] a novel ground state method was proposed. It has been suggested that this $i$-DMFT would be a method within one-particle reduced density matrix functional theory (DMFT), capable of describing…
Mixed-quantum-classical molecular dynamics simulation implies an effective measurement on the electronic states owing to continuously tracking the atomic forces.Based on this insight, we propose a quantum trajectory mean-field approach for…
We use a new variant of Molecular Static method for simulation of the atomic structure near nanovoids. In our model an iterative procedure is employed, in which the atomic structure in the void vicinity and the parameter determining the…
Various methods of force measurement with the Atomic Force Microscope (AFM) are compared for their ability to accurately determine the tip-surface force from analysis of the nonlinear cantilever motion. It is explained how intermodulation,…
Structural and thermodynamic properties of ionic fluids are related to those of a simpler ``mimic'' system with short ranged intermolecular interactions in a spatially varying effective field by use of Local Molecular Field (LMF) theory,…
We introduce a contact law for the normal force generated between two contacting, elastically anisotropic bodies of arbitrary geometry. The only requirement is that their surfaces be smooth and frictionless. This anisotropic contact law is…
We have carried out a comprehensive investigation of the quasiparticle properties of a two-dimensional electron gas, interacting via the long-range Coulomb interaction, in the presence of bare mass anisotropy (i.e. with an elliptic…
In the framework of density functional theory (DFT) simulations of molecules and materials, anharmonic terms of the potential energy surface are commonly computed numerically, with an associated cost that rapidly increases with the size of…
Molecular dynamics (MD) simulations allow atomistic insights into chemical and biological processes. Accurate MD simulations require computationally demanding quantum-mechanical calculations, being practically limited to short timescales…
An analytical framework is proposed to describe the elasticity, viscosity and fragility of metallic glasses in relation to their atomic-level structure and the effective interatomic interaction. The bottom-up approach starts with forming an…
Traditional multiconfiguration Hartree-Fock (MCHF) and configuration interaction (CI) methods are based on a single orthonormal orbital basis (OB). For atoms with complicated shell structures, a large OB is needed to saturate all the…
We present a phase-field model for simulating the solid-state dewetting of anisotropic crystalline films on non-planar substrates. This model exploits two order parameters to trace implicitly the crystal free surface and the substrate…
Modeling membrane interactions with arbitrarily shaped colloidal particles, such as environmental micro- and nanoplastics, at the cell scale remains particularly challenging, owing to the complexity of particle geometries and the need to…
Three-dimensional atomic force microscopy (3D-AFM) has been a powerful tool to probe the atomic-scale structure of solid-liquid interfaces. As a nanoprobe moves along the 3D volume of interfacial liquid, the probe-sample interaction force…
In ultrafast experiments with gas phase molecules, the alignment of the molecular axis relative to the polarization of the interacting laser pulses plays a crucial role in determining the dynamics following this light-matter interaction.…
The distance-dependence of the anisotropic atom-wall interaction is studied. The central result is the 1/z^6 quadrupolar anisotropy decay in the retarded Casimir-Polder regime. Analysis of the transition region between non-retarded van der…
Molecular Dynamics (MD) simulations are essential for understanding the atomic-level behavior of molecular systems, giving insights into their transitions and interactions. However, classical MD techniques are limited by the trade-off…
A comprehensive study of the influence of classical anisotropy fields on the magnetic properties of Heisenberg antiferromagnets within unified molecular field theory versus temperature T, magnetic field H, and anisotropy field parameter hA1…
Machine-learned interatomic potentials (MLIPs) and force fields (i.e. interaction laws for atoms and molecules) are typically trained on limited data-sets that cover only a very small section of the full space of possible input structures.…