Related papers: How Atoms Interact Within Molecules
We give a novel and simple proof of the DFT expression for the interatomic force field that drives the motion of atoms in classical Molecular Dynamics, based on the observation that the ground state electronic energy, seen as a functional…
One of the central problems in quantum mechanics is to determine the ground state properties of a system of electrons interacting via the Coulomb potential. Since its introduction by Hohenberg, Kohn, and Sham, Density Functional Theory…
Effective interactions inherently encompass many-body effects that appear unified. Analyzing these in reverse, that is, separating them into contributions from pairs, triples, or larger groups, is typically intricate and seldom pursued.…
This study employed an artificial intelligence-enhanced molecular simulation framework to enable efficient Path Integral Molecular Dynamics (PIMD) simulations. Owing to its modular architecture and high-throughput capabilities, the…
Machine learning force fields (MLFFs) are an increasingly popular choice for atomistic simulations due to their high fidelity and improvable nature. Here, we propose a hybrid small-cell approach that combines attributes of both offline and…
A multiscale QM/classical approach is presented, that is able to model the optical properties of complex nanostructures composed of a molecular system adsorbed on metal nanoparticles. The latter are described by a combined…
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…
Electromagnetic fluctuation-induced forces between atoms and surfaces are generally known as Casimir-Polder interactions. The exact knowledge of these forces is rapidly becoming important in modern experimental set-ups and for technological…
The concept of atoms in molecules (AIM) is one of the cornerstones of the structural theory of chemistry however, in contrast to the free atoms a comprehensive quantum mechanical theory of AIM has never been proposed. Currently the most…
We present the construction of molecular force fields for small molecules (less than 25 atoms) using the recently developed symmetrized gradient-domain machine learning (sGDML) approach [Chmiela et al., Nat. Commun. 9, 3887 (2018); Sci.…
The development and implementation of increasingly accurate methods for electronic structure calculations mean that, for many atomistic simulation problems, treating light nuclei as classical particles is now one of the most serious…
Technologies for manipulating single atoms have advanced drastically in the past decades. Due to their excellent controllability of internal states, atoms serve as one of the ideal platforms as quantum systems. One major research direction…
This work builds a bridge between density functional theory (DFT) and model interpretations of Anderson's superexchange theory by constructing a $f$-$d$-$p$ model with DFT Wannier functions to enable a direct quantum many-body solution…
Herein we propose a new numerical technique for solving field theories: the large momentum frame (LMF). This technique combines several advantages of lattice gauge theory with the simplicity of front form quantisation. We apply the LMF on…
We present a quantum theory of ion-atom interaction that is applicable at energies comparable to or smaller than the atomic hyperfine splitting and takes proper account of the effects of identical nuclei. The theory reveals the subtlety and…
The fundamental processes of absorption, stimulated and spontaneous emission, and elastic as well as inelastic scattering involving light and atoms, molecules, and nano-particles have been studied for decades using both classical and…
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…
Machine learning force fields (MLFFs) are powerful tools for materials modeling, but their performance is often limited by training dataset quality, particularly the lack of rare event configurations. This limitation undermines their…
To obtain an understanding of the structure and reactions of nuclear systems from first principles has been a long-standing goal of nuclear physics. In this respect, few- and many-body systems provide a unique laboratory for studying…
Electromagnetic interactions serve as essential probes for studying and testing our understanding of the atomic nucleus, as they reveal emergent properties across the nuclear chart. We analyse their corresponding observables, which relate…