相关论文: Incorporating Coulomb interactions with fixed char…
Collective charge excitations directly probed in electron energy loss and inelastic X rays scattering spectroscopies play a key role in different fields of condensed matter physics. Being induced by the long-range part of the Coulomb…
Machine-learned interatomic potentials (MILPs) are rapidly gaining interest for molecular modeling, as they provide a balance between quantum-mechanical level descriptions of atomic interactions and reasonable computational efficiency.…
Spherical truncations of Coulomb interactions in standard models for water permit efficient molecular simulations and can give remarkably accurate results for the structure of the uniform liquid. However truncations are known to produce…
The rapid development of pretrained Machine Learning Interatomic Potentials (MLIPs) that cover a wide range of molecular species has made it challenging to select the best model for a given application. We benchmark 15 pretrained MLIPs,…
Separating the Coulomb potential into short-range and long-range components enables the use of different electron repulsion integral algorithms for each component. The short-range part can be efficiently computed using the analytical…
We re-examine the effect of long-range Coulomb interactions on the collective amplitude and phase modes in the incommensurate charge-density-wave ground state of quasi-one-dimensional conductors. Using an effective action approach we show…
Machine learned interatomic potentials (MLIPs) have emerged as powerful tools for molecular dynamics (MD) simulations with their competitive accuracy and computational efficiency. However, MLIPs are often observed to exhibit un-physical…
Long range interactions are relevant for a wide range of phenomena in physics where they often present a challenge to theory. In condensed matter, the interplay of Coulomb interaction and disorder remains largely an unsolved problem. In two…
The packing of charged micron-sized particles was investigated using discrete element simulations based on adhesive contact dynamic model. The formation process and the final obtained structures of ballistic packings are studied to show the…
Negative differential resistance - a decrease in current with increasing bias voltage - is a counter-intuitive effect that is observed in various molecular junctions. Here, we present a novel mechanism that may be responsible for such an…
Efficiently creating a concise but comprehensive data set for training machine-learned interatomic potentials (MLIPs) is an under-explored problem. Active learning, which uses biased or unbiased molecular dynamics (MD) to generate candidate…
Machine-learned interatomic potentials (MLIPs) based on message passing neural networks hold promise to enable large-scale atomistic simulations of complex materials with ab initio accuracy. A number of MLIPs trained on energies and forces…
The interaction of electrically charged particles in a dilute gas of point--like magnetic dipoles is studied. We show that the interaction potential at small distances has a linear piece due to overlap of the dipole clouds gathered near…
Coulomb drag experiments in which the inter-layer resistivity is measured are important as they provide information on the Coulomb interactions in bilayer systems. When the layer densities are low correlation effects become significant to…
Explicit-electron force fields introduce electrons or electron pairs as semi-classical particles in force fields or empirical potentials, which are suitable for molecular dynamics simulations. Even though semi-classical electrons are a…
Coulomb interaction, following an inverse-square force-law, quantifies the amount of force between two stationary and electrically charged particles. The long-range nature of Coulomb interactions poses a major challenge to molecular…
Long-range interacting systems exhibit unusual physical properties not shared by systems with short-range interactions. Understanding the dynamical and statistical effects of long-range interactions yields insights into a host of physical…
Sources of energy errors resulting from the replacement of the physical Coulomb interaction by its long-range $\mathrm{erfc}(\mu r)/r$ approximation are explored. It is demonstrated that the results can be dramatically improved and the…
We study non-linear adiabatic connection paths in density-functional theory using modified electron-electron interactions that perform a long-range/short-range separation of the Coulomb interaction. These adiabatic connections allows to…
We study the unscreened Coulomb interaction in a one-dimensional electron system at low-energy. We use renormalization group methods and a GW approximation, in order to analyze the model. This yields both a strong wavefunction…