Density-functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (or nuclear structure) (principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed phases. Using this … See more In the context of computational materials science, ab initio (from first principles) DFT calculations allow the prediction and calculation of material behavior on the basis of quantum mechanical considerations, … See more As usual in many-body electronic structure calculations, the nuclei of the treated molecules or clusters are seen as fixed (the Born–Oppenheimer approximation), generating a static external potential V, in which the electrons are moving. A stationary electronic state See more The DFT formalism described above breaks down, to various degrees, in the presence of a vector potential, i.e. a magnetic field. In such a situation, the one-to-one … See more In general, density functional theory finds increasingly broad application in chemistry and materials science for the interpretation and prediction of complex system behavior at an atomic scale. … See more The same theorems can be proven in the case of relativistic electrons, thereby providing generalization of DFT for the relativistic case. … See more The major problem with DFT is that the exact functionals for exchange and correlation are not known, except for the free-electron gas. However, approximations exist which permit the calculation of certain physical quantities quite accurately. … See more The predecessor to density functional theory was the Thomas–Fermi model, developed independently by both Llewellyn Thomas See more WebDensity-functional theory (DFT) is a successful theory to calculate the electronic structure of atoms, molecules, and solids. Its goal is the quantitative understanding of material …
Advanced Theory and Simulations: Vol 6, No 4
WebJul 16, 2024 · Here, we have used first-principle density functional theory calculations to conduct a comparative study of two heterostructural bilayer systems of the 2D-MXene (Ti3C2T2, T = F, O, and OH) sheets... WebApr 10, 2024 · A first-principle approach within the framework of density functional theory was employed to study the effect of vacancy defects and fission products (FPs) doping on the mechanical, electronic, and thermodynamic properties of uranium monocarbide (UC). Firstly, the calculated vacancy formation energies confirm that the C … mouse scroll invert windows
Crystals Free Full-Text A Density-Functional Theory Study of …
WebFeb 23, 2024 · We theoretically investigate ultrafast and nonlinear optical properties of graphite thin films based on first-principles time-dependent density functional theory. We first calculate electron dynamics in a unit cell of graphite under a strong pulsed electric field and explore the transient optical properties of graphite. WebApr 10, 2024 · The first principle pseudo-potential Vanderbilt ultra-soft pseudo-potential accounted for the interaction between the ionic core and the valence electron resulting in the convergence of the electron potential. The convergence tolerance was set to ultra-fine during geometry optimization. hearts realistic