相关论文: Predicting Density of States via Multi-modal Trans…

In addition to being the core quantity in density functional theory, the charge density can be used in many tertiary analyses in materials sciences from bonding to assigning charge to specific atoms. The charge density is data-rich since it…

The famous vanishing of the density of states (DOS) in a band gap, be it photonic or electronic, pertains to the infinite-crystal limit. In contrast, all experiments and device applications refer to finite crystals, which raises the…

Density functional theory and its optimization algorithm are the main methods to calculate the properties in the field of materials. Although the calculation results are accurate, it costs a lot of time and money. In order to alleviate this…

We present a Density of States calculation with the Functional Fit Approach (DoS FFA) in SU(3) lattice gauge theory with a finite density of static color sources. The DoS FFA uses a parameterized density of states and determines the…

Based on a simple approximation scheme we have computed the local density of states (LDOS) of the antiferromagnetic and ferromagnetic Kondo models for the full range of band occupations and coupling strengths. For both models the LDOS with…

Electron tunneling experiments are used to probe Coulomb correlation effects in the single-particle density-of-states (DOS) of boron-doped silicon crystals near the critical density of the metal-insulator transition (MIT). At low energies,…

Using molecular dynamics simulation we examine changeovers among crystal, glass, and liquid at high density in a two dimensional binary mixture. We change the ratio between the diameters of the two components and the temperature. The…

The conditions which determine whether a material behaves in a brittle or ductile fashion on mechanical loading are still elusive and comprise a topic of active research among materials physicists and engineers. In this study, we present…

A quantum system's state is identified with a density matrix. Though their probabilistic interpretation is rooted in ensemble theory, density matrices embody a known shortcoming. They do not completely express an ensemble's physical…

Modern growth and fabrication techniques can produce lower dimensional structures in the crossover regime. Such structures in the crossover regime can provide tunability of various properties. For example, a zero-dimensional (0-D) structure…

High-energy electrons that are used as a probe of specimens in transmission electron microscopy exhibit a complex and rich behavior due to multiple scattering. Among other things, understanding the dynamical effects is needed for a…

Better forecasts may not lead to better decision-making. To address this challenge, decision-oriented learning (DOL) has been proposed as a new branch of machine learning that replaces traditional statistical loss with a decision loss to…

Density functional theory (DFT) is a cornerstone of computational chemistry and materials science, but its computational cost limits its use in large-scale and high-throughput applications. While machine learning has accelerated energy…

According to density functional theory, any chemical property can be inferred from the electron density, making it the most informative attribute of an atomic structure. In this work, we demonstrate the use of established physical methods…

The ever-increasing deployment of distributed resources and the opportunities offered to loads for more active roles has changed the previously unidirectional and relatively straight-forward operating profile of distribution systems (DS).…

The increasing richness of data related to cold dense matter, from laboratory experiments to neutron-star observations, requires a framework for constraining the properties of such matter that makes use of all relevant information. Here, we…

It is shown that the local density of states (LDOS), measured in an Scanning Tunneling Microscopy (STM) experiment, at a single tip position contains oscillations as a function of Energy, due to quasiparticle interference, which is related…

We conduct a numerical study of the dynamical behavior of a system of three-dimensional crosses, particles that consist of three mutually perpendicular line segments rigidly joined at their midpoints. In an earlier study [W. van Ketel et…

We examine the local density of states (DOS) at low energies numerically and analytically for the Hubbard model in one dimension. The eigenstates represent separate spin and charge excitations with a remarkably rich structure of the local…

We calculate the density of states of a binary Lennard-Jones glass using a recently proposed Monte Carlo algorithm. Unlike traditional molecular simulation approaches, the algorithm samples distinct configurations according to…