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

The package fhi98PP allows one to generate norm-conserving pseudopotentials adapted to density-functional theory total-energy calculations for a multitude of elements throughout the periodic table, including first-row and transition metal…

It is currently a big challenge to accurately determine the symmetry energy $E_{\text{sym}}(\rho)$ and the pure neutron matter equation of state $E_{\text{PNM}}(\rho)$, even their values around saturation density $\rho_0 $. We find that the…

The main properties and methods of describing dipolar and spinor atomic systems, composed of bosonic atoms or molecules, are reviewed. The general approach for the correct treatment of Bose-condensed atomic systems with nonlocal interaction…

We present a highly accurate and transferable parameterization of water using the atomic cluster expansion (ACE). To efficiently sample liquid water, we propose a novel approach that involves sampling static calculations of various ice…

A set of Modified Embedded Atom Method (MEAM) potentials for the interactions between Al, Si, Mg, Cu, and Fe was developed from a combination of each element's MEAM potential in order to study metal alloying. Previously published MEAM…

A binary embedded-atom method (EAM) potential is optimized for Cu on Ag(111) by fitting to ab initio data. The fitting database consists of DFT calculations of Cu monomers and dimers on Ag(111), specifically their relative energies, adatom…

Amorphous oxides are important for implants, optics, and gate insulators. Understanding the effects of oxide doping is crucial to optimize performance. Here we report energy barrier distributions for amorphous tantala and doped oxides using…

We have studied the correlation potentials produced by various adiabatic connection models (ACM) for several atoms and molecules. The results have been compared to accurate reference potentials (coupled cluster and quantum Monte Carlo…

We develop an Fe-C-H interatomic potential based on the modified embedded-atom method (MEAM) formalism based on density functional theory to enable large-scale modular dynamics simulations of carbon steel and hydrogen.

Following the first principles the elements of the analytic theory of potential curves for diatomic molecules (diatomics) are presented. It is based on matching the perturbation theory at small internuclear distances $R$ and multipole…

Interfacial polarization-charge accumulation at the heterointerface-is a well-established tool in semiconductors, but its influence in metals remains unexplored. Here, we demonstrate that interfacial polarization can robustly modulate…

Direct preference optimization (\texttt{DPO}) has emerged as a promising approach for solving the alignment problem in AI. In this paper, we make two counter-intuitive observations about \texttt{DPO}. First, we show that \texttt{DPO} loss…

Polarizability is a key response property of physical and chemical systems, which has an impact on intermolecular interactions, spectroscopic observables, and vacuum polarization. The calculation of polarizability for quantum systems…

We revisited the electronic structure parameters used to interpret the hyperfine structure of neutral polonium. We used a computational scheme that treats relativistic and high-order electronic correlation effects within the coupled cluster…

The electric dipole polarizability quantifies the low-energy behaviour of the dipole strength and is related to critical observables such as the radii of the proton and neutron distributions. Its computation is challenging because most of…

Diffusion models have achieved promising results for Structure-Based Drug Design (SBDD). Nevertheless, high-quality protein subpocket and ligand data are relatively scarce, which hinders the models' generation capabilities. Recently, Direct…

Doping of strongly layered ionic oxides is an established paradigm for creating novel electronic behavior. This is nowhere more apparent than in superconductivity, where doping gives rise to high temperature superconductivity in cuprates…

We provide a methodology for generating interatomic potentials for use in classical molecular dynamics simulations of atomistic phenomena occurring at energy scales ranging from lattice vibrations to crystal defects to high energy…

DPO is an effective preference optimization algorithm. However, the DPO-tuned models tend to overfit on the dispreferred samples, manifested as overly long generations lacking diversity. While recent regularization approaches have…

The calculation of potential energy surfaces for quantum dynamics can be a time consuming task -- especially when a high level of theory for the electronic structure calculation is required. We propose an adaptive interpolation algorithm…