相关论文: Find The Optimized Structure of 5CBs

We present a detailed quantum mechanical non empirical DFT investigation of the energy-optimized geometries, phase stabilities and electronic properties of bulk Pt3N, PtN and PtN2 in a set of twenty different crystal structures. Structural…

Among the elementary building blocks in the atomic classification of 5d SCFTs there are 5d bifundamental conformal matter theories of various kinds. In this work we study the Higgs branch of these models and of the corresponding molecules…

The density functional theory (DFT) is used in a study of point defects on both UN (001) surface and sub-surface layers. We compare results for slabs of different thicknesses (both perfect and containing nitrogen or uranium vacancies) with…

Defect states in 2D materials present many possible uses but both experimental and computational characterization of their spectroscopic properties is difficult. We provide and compare results from 13 DFT and ab initio computational methods…

Unlike covalent two-dimensional (2D) materials like graphene, 2D metals have non-layered structures due to their non-directional, metallic bonding. While experiments on 2D metals are still scarce and challenging, density-functional theory…

We have developed multi-dimensional constrained covariant density functional theories (MDC-CDFT) for finite nuclei in which the shape degrees of freedom \beta_{\lambda\mu} with even \mu, e.g., \beta_{20}, \beta_{22}, \beta_{30}, \beta_{32},…

Classical density functional theory (cDFT) provides a systematic approach to predict the structure and thermodynamic properties of chemical systems through the single-molecule density profiles. Whereas the statistical-mechanical framework…

Defects in crystalline silicon consisting of a silicon self-interstitial atom and one, two, three, or four hydrogen atoms are studied within density-functional theory (DFT). We search for low-energy defects by starting from an ensemble of…

Deep neural networks (DNNs) are powerful machine learning models and have succeeded in various artificial intelligence tasks. Although various architectures and modules for the DNNs have been proposed, selecting and designing the…

Six-dimensional superconformal field theories (SCFTs) have an atomic classification in terms of elementary building blocks, conformal systems that generalize matter and can be fused together to form all known 6d SCFTs in terms of…

We have carried out a large scale computational investigation to assess the utility of common small-molecule force fields for computational screening of low energy conformers of typical organic molecules. Using statistical analyses on the…

The molecular structures of the monomeric, pentacoordinated ethylchloroniobium(V) compounds Me3NbCl2 and Me2NbCl3 have been determined by gas electron diffraction (GED)and Density Functional Theory (DFT) calculations, and, for Me3NbCl2, by…

We investigate the nature of the 5$f$ electrons in the unconventional odd-parity superconductor UTe$_2$, focusing on the degree of covalency, localization versus itinerancy, and dominant electronic configuration. This is achieved using…

Standard density functional approximations often give questionable results for odd-electron radical complexes, with the error typically attributed to self-interaction. In density corrected density functional theory (DC-DFT), certain classes…

Density functional theory (DFT) provides a theoretical framework for efficient and fairly accurate calculations of the electronic structure of molecules and crystals. The main features of density functional theory are described and DFT…

We combine density-functional tight-binding (DFTB) with deep tensor neural networks (DTNN) to maximize the strengths of both approaches in predicting structural, energetic, and vibrational molecular properties. The DTNN is used to learn a…

Constrained electronic-structure theories enable the construction of effective low-energy models consisting of partially dressed particles. However, the interpretation and physical content of these theories is not straightforward. Here, we…

The ability to reliably predict the structures and stabilities of a molecular crystal and its polymorphs without any prior experimental information would be an invaluable tool for a number of fields, with specific and immediate applications…

Two types of approaches to modeling molecular systems have demonstrated high practical efficiency. Density functional theory (DFT), the most widely used quantum chemical method, is a physical approach predicting energies and electron…

We show that when a molecular junction is under an external bias, its properties can not be uniquely determined by the total electron density in the same manner as the density functional theory (DFT) for ground state (GS) properties. In…