相关论文: Find The Optimized Structure of 5CBs

Machine learning (ML) plays an important role in quantum chemistry, providing fast-to-evaluate predictive models for various properties of molecules. However, most existing ML models for molecular electronic properties use density…

Nuclear density functional theory is the prevalent theoretical framework for accurately describing nuclear properties at the scale of the entire chart of nuclides. Given an energy functional and a many-body scheme (e.g., single- or…

New applications of liquid crystalline materials have increased the need for precise engineering of elastic properties. Recently, Sidky et al. presented methods by which the elastic coefficients of molecular models with atomistic detail can…

Metal-organic frameworks (MOFs) are nanoporous compounds composed of metal ions and organic linkers. MOFs play an important role in industrial applications such as gas separation, gas purification, and electrolytic catalysis. Important MOF…

The recently proposed machine learning-based physically-constrained nonlocal (MPN) kinetic energy density functional (KEDF) can be used for simple metals and their alloys [Phys. Rev. B 109, 115135 (2024)]. However, the MPN KEDF does not…

Electronic-structure theory is a strong pillar of materials science. Many different computer codes that employ different approaches are used by the community to solve various scientific problems. Still, the precision of different packages…

In this study, combined DFT, SCAPS-1D, and wxAMPS frameworks are used to investigate the optimized designs of Cs2BiAgI6 double perovskite-based solar cells. The first-principle calculation is employed to investigate the structural…

Double parton distribution functions (dPDFs) represent a tool to explore the 3D partonic structure of the proton. They can be measured in high energy proton-proton and proton nucleus collisions and encode information on how partons inside a…

We refine the OrbNet model to accurately predict energy, forces, and other response properties for molecules using a graph neural-network architecture based on features from low-cost approximated quantum operators in the symmetry-adapted…

We present a detailed first-principles DFT study of the equation of state (EOS), energy-optimized geometries, phase stabilities and electronic properties of bulk crystalline Cu3N, CuN and CuN2 in a set of twenty different structural phases.…

Within the finite-field Kohn-Sham framework, static electric response properties of diatomic molecules are presented. The electronic energy, dipole moment ({\boldmath$\mu$}), static dipole polarizability ({\boldmath$\alpha$}) and…

Standard forms of density-functional theory (DFT) have good predictive power for many materials, but are not yet fully satisfactory for solid, liquid and cluster forms of water. We use a many-body separation of the total energy into its…

Most computational studies in chemistry and materials science are based on the use of density functional theory. Although the exact density functional is unknown, several density functional approximations (DFAs) offer a good balance of…

The conformational space of the dimyristoyl phosphatidylcholine (DMPC) molecule has been studied using Density Functional Theory (DFT), augmented with a damped empirical dispersion energy term (DFT-D). Fourteen ground-state isomers have…

A new scheme to study the properties of finite nuclei is proposed based on the Dirac-Brueckner-Hartree-Fock (DBHF) approach starting from a bare nucleon-nucleon interaction. The relativistic structure of the nucleon self-energies in nuclear…

Beamforming (BF) is essential for enhancing system capacity in fifth generation (5G) and beyond wireless networks, yet exhaustive beam training in ultra-massive multiple-input multiple-output (MIMO) systems incurs substantial overhead. To…

The electronic structure calculation for the nanoclusters of (AsSiTeB/SiAsBTe) quaternary semiconductor alloy belonging to the (III-V Group elements) is performed. The two clusters one in the linear form and the other in the bent form have…

Density functional theory (DFT) is an essential building block for modern theoretical physics, chemistry, and engineering, especially those concerning electronic properties. Through decades of development, various program packages for…

Microstructure, phase transitions, electrical conductivity, and optical and electrooptical properties of multiwalled carbon nanotubes (NTs), dispersed in the cholesteric liquid crystal (cholesteryl oleyl carbonate, COC), nematic 5CB and…

Conformational energies of n-butane, n-pentane, and n-hexane have been calculated at the CCSD(T) level and at or near the basis set limit. Post-CCSD(T) contribution were considered and found to be unimportant. The data thus obtained were…