相关论文: DFT+{\mu}: Density Functional Theory for Muon Site…

Density Functional Theory (DFT) is widely used for atomistic simulations. However, its reach stays limited due to several limitations such as lack of accurate exchange-correlation functional, requirement of costly O(N 3) diagonalization…

Progress towards the energy breakthroughs needed to combat climate change can be significantly accelerated through the efficient simulation of atomic systems. Simulation techniques based on first principles, such as Density Functional…

Systematically studying the crystal, magnetic, and electronic structures of PuGa3 with density functional theory (DFT) reveals the entanglement of the three types of structure. Magnetic structure affects the energy more strongly than…

Due to the high penetrating power of cosmic ray muons, they can be used to probe very thick and dense objects. As charged particles, they can be tracked by ionization detectors, determining the position and direction of the muons. With…

We performed depth-dependent low-energy muon spin spectroscopy ($\mu$SR) studies on three palladium 100 nm thin films, both undoped and doped with 170 ppm of iron. Muons implanted in the surface and substrate interface region probe an…

Density Functional Resonance Theory (DFRT) is a complex-scaled version of ground-state Density Functional Theory (DFT) that allows one to calculate the resonance energies and lifetimes of metastable anions. In this formalism, the exact…

We review the role of self-consistency in density functional theory. We apply a recent analysis to both Kohn-Sham and orbital-free DFT, as well as to Partition-DFT, which generalizes all aspects of standard DFT. In each case, the analysis…

A microscopic control over the origin and dynamics of localised spin centres in lower dimensional solids turns out to be a key factor for next generation spintronics and quantum technologies. With the help of low temperature electron…

Pressure, together with temperature, electric and magnetic fields, alters the system and allows to investigate the fundamental properties of the matter. Under applied pressure the interatomic distances shrink, which modify interactions…

Density functional theory (DFT), including its extensions designed to treat strongly correlated localized electron systems such as DFT+$U$ and DFT+dynamical mean field theory, has proven exceedingly useful in studying the magnetic…

We present a Density Functional Theory (DFT) study of the structural and electronic properties of bare rutile VO$_{2}$(110) surfaces and its oxygen-rich terminations. We discuss the performance of various DFT functionals, including PBE,…

Magnetic 2D materials have achieved significantly consideration owing to their encouraging applications. A variation of these 2D materials by occurrence of defects, by the transition-metal doping or adsorption or by the surface…

Orbital-free (OF) methods promise significant speed-up of computations based on density functional theory (DFT). In this field, the development of accurate kinetic-energy density functionals remains an open question. In this chapter we…

The energy density method is generalized to include spin polarization with the full formalism derived based on spin-density functional theory, which aims at decomposing the total energy into well-defined atomic energies. The method involves…

Accurate computational predictions of metal-organic frameworks (MOFs) and their properties is crucial for discovering optimal compositions and applying them in relevant technological areas. This work benchmarks density functional theory…

Approximate density functional theory (DFT) suffers from many-electron self- interaction error, otherwise known as delocalization error, that may be diagnosed and then corrected through elimination of the deviation from exact piecewise…

We have performed a systematic study of the emergence of meta-stable states in density functional theory plus Hubbard U (DFT+U ) simulations of NiO, CoO, FeO. Particular attention is given to the spin-polarization of the…

Muography or muon radiography estimates the density distribution of natural or anthropic structures by measuring the traversing flux of atmospheric muons. Muography has been implemented to image volcanoes, glaciers, tunnels, line-shores,…

Understanding the properties of warm dense hydrogen is of key importance for the modeling of compact astrophysical objects and to understand and further optimize inertial confinement fusion (ICF) applications. The work horse of warm dense…

We introduce a formalism to compute the neutron magnetic form factor Fm(q) within a first-principles Density Functional Theory (DFT) + Dynamical Mean Field Theory (DMFT). The approach treats spin and orbital interactions on the same footing…