相关论文: Simulation of multi-shell fullerenes using Machine…

Density Functional Theory (DFT) is one of the most widely used methods for "ab initio" calculations of the structure of atoms, molecules, crystals, surfaces, and their interactions. Unfortunately, the customary introduction to DFT is often…

In order to assess the accuracy of commonly used approximate exchange-correlation density functionals, we present a comparison of accurate exchange and correlation potentials, exchange energy densities and energy components with the…

Machine learning interatomic potentials are revolutionizing large-scale, accurate atomistic modelling in material science and chemistry. Many potentials use atomic cluster expansion or equivariant message passing frameworks. Such frameworks…

We use the McLerran-Venugopalan model of the glasma energy-momentum tensor to compute the rapidity loss and excitation energy of the colliding nuclei in the fragmentation regions followed by a space-time picture to obtain their energy and…

We present a study of the structure and differential capacitance of electric double layers of aqueous electrolytes. We consider Electric Double Layer Capacitors (EDLC) composed of spherical cations and anions in a dielectric continuum…

Metal-organic frameworks (MOFs) are highly porous and versatile materials studied extensively for applications such as carbon capture and water harvesting. However, computing phonon-mediated properties in MOFs, like thermal expansion and…

Tensor decomposition is a powerful tool for data analysis and has been extensively employed in the field of hyperspectral-multispectral image fusion (HMF). Existing tensor decomposition-based fusion methods typically rely on disruptive data…

Many positive electrode materials in lithium ion batteries include transition metals which are difficult to describe by electronic structure methods like density functional theory (DFT) due to the presence of multiple oxidation states. A…

Equilibrium crystal structures, electron band dispersions and band gap values of layered GaSe and InSe semiconductors, each being represented by four polytypes, are studied via first-principles calculations within the density functional…

The intranuclear cascade model overestimates the multiplicity of produced mesons in nucleus-nucleus interactions without taking into account meson and baryon resonance production. Inclusion of the resonances leads to decreasing multiplicity…

Molecules intercalating two-dimensional (2D) materials form complex structures that have been mostly characterized by spatially averaged techniques. Here we use aberration-corrected scanning transmission electron microscopy and…

We present a versatile density functional approach (DFT) for calculating the depletion potential in general fluid mixtures. In contrast to brute force DFT, our approach requires only the equilibrium density profile of the small particles…

We introduce a density functional formalism to study the ground-state properties of strongly-correlated dipolar and ionic ultracold bosonic and fermionic gases, based on the self-consistent combination of the weak and the strong coupling…

Density functional theory (DFT) is one of the main methods in Quantum Chemistry that offers an attractive trade off between the cost and accuracy of quantum chemical computations. The electron density plays a key role in DFT. In this work,…

We study the electronic properties of charged fullerenes and onion-like structures in the framework of a simple physical model and show the existence of a system of discrete short-lifetime quantum levels for electrons in the model well…

The general formalism of homogeneous nucleation theory is applied to study the hadronization pattern of the ultra-relativistic quark-gluon plasma (QGP) undergoing a first order phase transition. A coalescence model is proposed to describe…

Ab initio structure prediction methods have been nowadays widely used as powerful tools for structure searches and material discovery. However, they are generally restricted to small systems owing to the heavy computational cost of…

Finding the possible stopping sites for muons inside a crystalline sample is a key problem of muon spectroscopy. In a previous work, we suggested a computational approach to this problem, using Density Functional Theory software in…

A system of soft ellipsoid molecules confined between two planar walls is studied using classical Density Functional Theory (DFT). Both the isotropic and nematic phases are considered. The excess free energy is evaluated using two different…

Modeling inorganic glasses requires an accurate representation of interatomic interactions, large system sizes to allow for intermediate-range structural order, and slow quenching rates to eliminate kinetically trapped structural motifs.…