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 … 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 … 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 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 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 mapping between the ground-state electron density and wavefunction is lost. … See more The predecessor to density functional theory was the Thomas–Fermi model, developed independently by both Llewellyn Thomas and Enrico Fermi in 1927. They used a statistical … See more WebApr 7, 2024 · Adopting an accurate kinetic energy density functional (KEDF) to characterize the noninteracting kinetic energy within the framework of orbital-free density functional theory (OFDFT) is challenging. We propose a new form of the non-local KEDF with a real-space truncation cutoff that satisfies the uniform electron gas limit and design KEDFs for …
Completing density functional theory by machine learning …
WebFeb 14, 2024 · The XYG3 type of doubly hybrid functionals (xDHs) represents a less-empirical and fewer-parameter functional on the top fifth rung, in which both the … high tide mombasa today
Testing Koopmans spectral functionals on the analytically solvable ...
WebApr 12, 2024 · Koopmans spectral functionals are a class of orbital-density-dependent functionals designed to accurately predict spectroscopic properties. They do so … WebDensity functional theory (DFT) is a quantum-mechanical atomistic simulation method to compute a wide variety of properties of almost any kind of atomic system: molecules, … WebJun 27, 2012 · Bar plot comparison of the accuracy of different density functionals in predicting various materials properties. For each data set, the bars illustrate … high tide minster on sea