相关论文: Simulation of multi-shell fullerenes using Machine…
First-principles simulations of electronic properties of hybrid inorganic/organic interfaces are challenging, as common density-functional theory (DFT) approximations target specific material classes like bulk semiconductors or gas-phase…
The energy densities achieved during central collisions of large nuclei at Brookhaven's AGS may be high enough to allow the formation of quark--gluon plasma. Calculations based on relativistic nucleation theory suggest that rare events,…
Simulation of materials at the atomistic level is an important tool in studying microscopic structure and processes. The atomic interactions necessary for the simulation are correctly described by Quantum Mechanics. However, the…
The morphology of Bucky onions is investigated by {\it ab initio} calculations using Yang's new $O(N)$ method. It is found that for large single shell fullerenes with $I_h$ symmetry, the spherical morphology has the lower energy than that…
Fitting a theoretical model to experimental data in a Bayesian manner using Markov chain Monte Carlo typically requires one to evaluate the model thousands (or millions) of times. When the model is a slow-to-compute physics simulation,…
Machine learning potentials (MLPs) have become an indispensable tool in large-scale atomistic simulations because of their ability to reproduce ab initio potential energy surfaces (PESs) very accurately at a fraction of computational cost.…
Inner-shell K$\alpha$ x-ray lasers have been created by pumping gaseous, solid, and liquid targets with the intense x-ray output of free-electron-lasers (FELs). For gaseous targets lasing relies on the creation of K-shell core-holes on a…
The effective pair potentials between different kinds of dendrimers in solution can be well approximated by appropriate Gaussian functions. We find that in binary dendrimer mixtures the range and strength of the effective interactions…
Spectroscopic properties of odd-mass nuclei are studied within the framework of the interacting boson-fermion model (IBFM) with parameters based on the Hartree-Fock-Bogoliubov (HFB) approximation. The parametrization D1M of the Gogny energy…
A description of neutral and multiply charged fullerenes is proposed based on a stabilized jellium (structureless pseudopotential) approximation for the ionic background and the local density approximation for the sigma and pi valence…
In this paper, the validity and accuracy of three interatomic potentials and the continuum shell model of Ghaffari and Sauer [1] are investigated. The mechanical behavior of single-layered graphene sheets (SLGSs) under uniaxial stretching,…
Twisted layered van-der-Waals materials often exhibit unique electronic and optical properties absent in their non-twisted counterparts. Unfortunately, predicting such properties is hindered by the difficulty in determining the atomic…
Understanding how structural flexibility affects the properties of metal-organic frameworks (MOFs) is crucial for the design of better MOFs for targeted applications. Flexible MOFs can be studied with molecular dynamics simulations, whose…
Gaussian Approximation Potentials are a class of Machine Learned Interatomic Potentials routinely used to model materials and molecular systems on the atomic scale. The software implementation provides the means for both fitting models…
Developing data-driven machine-learning interatomic potentials for materials containing many elements becomes increasingly challenging due to the vast configuration space that must be sampled by the training data. We study the learning…
Machine learning models for the potential energy of multi-atomic systems, such as the deep potential (DP) model, make possible molecular simulations with the accuracy of quantum mechanical density functional theory, at a cost only…
Recent progress in the applications of covariant density functional theory (CDFT) to the description of the spectroscopy of the heaviest nuclei is reviewed. The analysis of quasiparticle spectra in actinides and the heaviest A ~ 250 nuclei…
$\alpha$ decay is an important probe for studying the structure of heavy and superheavy nuclei, in which the $\alpha$-particle preformation ($P_{\alpha}$) is a key physical quantity for describing decay half-lives. This work develops a…
Linear scaling density functional theory approaches to electronic structure are often based on the tendency of electrons to localize even in large atomic and molecular systems. However, in many cases of actual interest, for example in…
We have carried out a density functional theory study on the structures of DMSO clusters and analysed the structure and their stability using molecular electrostatic potential and quantum theory of atoms-in-molecules (QTAIM). The ground…