相关论文: A Dipole Polarizable Potential for Reduced and Dop…

Isomerization, i.e. the rearrangement between distinct molecular configurations, is a fundamental process in chemistry. Here we demonstrate that two-dimensional Coulomb crystals can emulate molecular isomerization and be used to…

We derive the density functional for the ground-state energy of a two-dimensional, spin-polarized gas of neutral fermionic atoms with magnetic-dipole interaction, in the Thomas-Fermi-Dirac approximation. For many atoms in a harmonic trap,…

In this work, we report the combined effect of donor (Nd) and acceptor (Li) co-doping at the Zn-site of ZnO ceramics on structural, microstructural and dielectric properties. Combining experimental observations with DFT based theoretical…

A procedure is described for the precise nonrelativistic evaluation of the dipole polarizabilities of H_2^+ and D_2^+ that avoids any approximation based on the size of the electron mass relative to the nucleus mass. The procedure is…

Preference learning has garnered extensive attention as an effective technique for aligning diffusion models with human preferences in visual generation. However, existing alignment approaches such as Diffusion-DPO suffer from two…

Modern alignment pipelines are increasingly replacing expensive human preference labels with evaluations from large language models (LLM-as-Judge). However, AI labels can be systematically biased compared to high-quality human feedback…

We present a systematic study of dilute three-dimensional dipolar Bose gas employing a finite temperature perturbation theory (beyond the mean field). We analyze in particular the behavior of the anomalous density, we find that this…

A combined experimental and theoretical study of doping individual Fe atoms into Bi2Se3 is presented. It is shown through a scanning tunneling microscopy study that single Fe atoms initially located at hollow sites on top of the surface…

To enable accurate molecular dynamics simulations of iron-chromium alloys with surfaces, we develop, based on density-functional-theory (DFT) calculations, a new interatomic Fe-Cr potential in the Tersoff formalism. Contrary to previous…

Material characterization in nano-mechanical tests requires precise interatomic potentials for the computation of atomic energies and forces with near-quantum accuracy. For such purposes, we develop a robust neural-network interatomic…

This is a follow-up of our recently proposed work on pseudopotential calculation (Ref. [21]) of atoms and molecules within DFT framework, using cartesian coordinate grid. Detailed results are presented to demonstrate the usefulness,…

We present a method to extract monopole and dipole polarizability from experimental measurements of two-dimensional acoustic meta-atoms. In contrast to extraction from numerical results, this enables all second-order effects and…

In this paper I propose a new model for representing the formation energies of multicomponent crystalline alloys as a function of atom types. In the cases when displacements of atoms from their equilibrium positions are not large, the…

Atomic polarization phenomena impinge upon a number of areas and processes in physics. The dielectric constant and refractive index of any gas are examples of macroscopic properties that are largely determined by the dipole polarizability.…

A transferable potential energy function for describing the interaction between water molecules is presented. The electrostatic interaction is described rigorously using a multipole expansion. Only one expansion center is used per molecule…

In Part I of this two-part investigation we described a methodology for the development of robust, analytic, many-body atom-atom potentials for small organic molecules from first principles and demonstrated how the CamCASP program can be…

A microscopic optical potential based on a chiral model is used as a starting point for studying kaonic atoms levels. We add to this potential a phenomenological part fitted to the experimentally known shifts and widths of kaonic levels.…

First-principles calculations in crystalline structures are often performed with a planewave basis set. To make the number of basis functions tractable two approximations are usually introduced: core electrons are frozen and the diverging…

Direct Preference Optimization (DPO), which derives reward signals directly from pairwise preference data, has shown its effectiveness on aligning Large Language Models (LLMs) with human preferences. Despite its widespread use across…

Semiconductor dopant profiling using secondary electron imaging in a scanning electron microscope (SEM) has been developed in recent years. In this paper, we show that the mechanism behind it also allows mapping of the electric potential of…