Related papers: How Atoms Interact Within Molecules
Quantum mechanics/molecular mechanics (QM/MM) molecular dynamics (MD) simulations have been developed to simulate molecular systems, where an explicit description of changes in the electronic structure is necessary. However, QM/MM MD…
Accurate and efficient theoretical techniques for describing ionic fluids are highly desirable for many applications across the physical, biological and materials sciences. With a rigorous statistical mechanical foundation, classical…
We study all known and as yet unknown forces between two neutral atoms, modeled as three dimensional harmonic oscillators, arising from mutual influences mediated by an electromagnetic field but not from their direct interactions. We allow…
Modern machine learning force fields (ML-FF) are able to yield energy and force predictions at the accuracy of high-level $ab~initio$ methods, but at a much lower computational cost. On the other hand, classical molecular mechanics force…
Extensions and improvements of empirical force fields are discussed in view of applications to computational vibrational spectroscopy and reactive molecular dynamics simulations. Particular focus is on quantitative studies which make…
Quantum-logic techniques used to manipulate quantum systems are now increasingly being applied to molecules. Previous experiments on single trapped diatomic species have enabled state detection with excellent fidelities and highly precise…
Torque is ubiquitous in many molecular systems, including collisions, chemical reactions, vibrations, electronic excitations and especially rotor molecules. We present a straightforward theoretical method based on forces acting on atoms and…
A general theory of the Casimir-Polder interaction of single atoms with dispersing and absorbing magnetodielectric bodies is presented, which is based on QED in linear, causal media. Both ground-state and excited atoms are considered.…
Biomolecular thermodynamics and spectroscopy depend on relative conformer energies, local curvatures, and collective dipole fluctuations on the potential-energy surface. Conventional molecular mechanics force fields enable large-scale…
I consider a special atomic scattering problem where the target atom has distinct "soft" and "hard" excitation modes. I demonstrate that in this problem the integration out of "short-distance" (or "high-energy") physics may occur…
Recent advances in nuclear structure theory have significantly enlarged the accessible part of the nuclear landscape via ab initio many-body calculations. These developments open new ways for microscopic studies of light, medium-mass and…
This work examines challenges associated with the accuracy of machine-learned force fields (MLFFs) for bulk solid and liquid phases of d-block elements. In exhaustive detail, we contrast the performance of force, energy, and stress…
In Molecular Dynamics (MD), the forces applied to atoms derive from potentials which describe the energy of bonds, valence angles, torsion angles, and Lennard-Jones interactions of which molecules are made. These de finitions are classic;…
Machine learning encompasses a set of tools and algorithms which are now becoming popular in almost all scientific and technological fields. This is true for molecular dynamics as well, where machine learning offers promises of extracting…
Machine learning force fields (MLFFs) have emerged as a sophisticated tool for cost-efficient atomistic simulations approaching DFT accuracy, with recent message passing MLFFs able to cover the entire periodic table. We present an invariant…
We investigate the interplay between electronic screening inside a metal and screening by a polar molecular solvent, focusing on their impact on the charge induced by an ion and the solvent structure at the interface. To that end, we…
Based on thermodynamic integration we introduce atoms in molecules (AIM) using the orbital-free framework of alchemical perturbation density functional theory (APDFT). Within APDFT, atomic energies and electron densities in molecules are…
The mechanisms of physical and chemical interactions of low temperature plasmas with surfaces can be fruitfully explored using molecular dynamics (MD) simulations. MD simulations follow the detailed motion of sets of interacting atoms…
We theoretically investigate the interaction between a single molecule and a metallic nanoparticle. We develop a general quantum mechanical description for the calculation of the enhancement of radiative and non-radiative decay channels for…
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…