Related papers: Geometry, electronic structure, and optical proper…
This work demonstrates that the convex hull of formation energies for solid compounds involving elements from hydrogen to uranium admits a remarkably simple description over the 92-dimensional space of chemical compositions, despite the…
Boron is the fifth element in the periodic table and possesses rich chemistry second only to carbon. A striking feature of boron is that B12 icosahedral cages occur as the building blocks in bulk boron and many boron compounds. This is in…
The discrete Fourier transform (DFT) is widely employed for multi-beam digital beamforming. The DFT can be efficiently implemented through the use of fast Fourier transform (FFT) algorithms, thus reducing chip area, power consumption,…
By means of vibrational spectroscopy and density functional theory (DFT), we investigate CO adsorption on phosphorene-based systems. We find stable CO adsorption at room temperature on both phosphorene and bulk black phosphorus. The…
The dynamics of phase field crystal (PFC) modeling is derived from dynamical density functional theory (DDFT), for both single-component and binary systems. The derivation is based on a truncation up to the three-point direct correlation…
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…
We offer a quantum chemical analysis of mono-halogenated borane molecules using DFT and TD-DFT theories, applying the PBE0/def2-SVPD and B3LYP/6-311+G(d) methods as implemented in ORCA, and explore how solvent effects influence electronic…
Density functional theory (DFT) became a universal approach to compute ground-state and excited configurations of many-electron systems held together by an external one-body potential in condensed-matter, atomic, and molecular physics. At…
We predict the strong enhancement in the photoabsorption of small Mg clusters in the region of 4-5 eV due to the resonant excitation of the plasmon oscillations of cluster electrons. The photoabsorption spectra for neutral Mg clusters…
Nowdays, modern microscopic approaches for fission are generally based on the framework of nuclear density functional theory (DFT), which has enabled a self-consistent treatment of both static and dynamic aspects of fission. The key issue…
First-principles density functional theory (DFT) codes which employ a localized basis offer advantages over those which use plane-wave bases, such as better scaling with system size and better suitability to low-dimensional systems. The…
Due to the presence of strong static correlation effects and noncovalent interactions, accurate prediction of the electronic and hydrogen storage properties of Li-adsorbed acenes with n linearly fused benzene rings (n = 3 - 8) has been very…
Using density-functional theory (DFT), we investigate the selectivity of adsorption of CO2 over N2 and CH4 on planar-type B clusters, based on our previous finding of strong chemisorption of CO2 on the B10-13 planar and quasiplanar…
Plutonium dihydride and trihydride show strikingly similar crystal structures when viewed as close-packed Pu planes with ABC and AB stacking, respectively. The similarity serves as a framework for density functional theory (DFT)…
The unique electron deficiency of boron makes it challenging to determine the stable structures, leading to a wide variety of forms. In this work, we introduce a statistical model based on grand canonical ensemble theory that incorporates…
In this study, we investigate the electronic, optical, thermoelectric, and thermodynamic properties of Ca(InP)2 through comprehensive theoretical calculations Ca(InP)2 is a compound with promising applications in materials science and…
A density functional theory (DFT) study of the discrete breathers (DBs) in graphane (fully hydrogenated graphene) was performed. To the best of our knowledge, this is the first demonstration of the existence of DBs in a crystalline body…
Density functional theory (DFT) is an incredible success story. The low computational cost, combined with useful (but not yet chemical) accuracy, has made DFT a standard technique in most branches of chemistry and materials science.…
This study employs density functional theory (DFT) and density functional tight-binding theory (DFTB) to determine the adsorption properties of carbon dioxide (CO$_2$), methane (CH$_4$), and dihydrogen (H$_2$) in carbophenes functionalized…
To understand sparse systems we must account for both strong local atom bonds and weak nonlocal van der Waals forces between atoms separated by empty space. A fully nonlocal functional form [H. Rydberg, B.I. Lundqvist, D.C. Langreth, and M.…