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

Positive muon spin rotation and relaxation spectroscopy is a well established experimental technique for studying materials. It provides a local probe that generally complements scattering techniques in the study of magnetic systems and…

In positive muon spin rotation and relaxation spectroscopy it is becoming nowadays customary to take advantage of Density Functional Theory (DFT) based computational methods to aid the experimental data analysis. DFT aided muon site…

Significant progress has recently been made in calculating muon stopping sites using density functional theory. The technique aims to address two of the most common criticisms of the muon-spin spectroscopy ($\mu^+$SR) technique, namely,…

Density functional theory (DFT) provides a theoretical framework for efficient and fairly accurate calculations of the electronic structure of molecules and crystals. The main features of density functional theory are described and DFT…

For more than three decades, clear discrepancies have existed between spin densities in momentum space revealed by Magnetic Compton scattering experiments and theoretical calculations based on density functional theory (DFT). Here by making…

The electronic and magnetic states of $\beta$-MnO$_{2}$ in terms of hydrogen impurities have been investigated by muon spin rotation ($\mu$SR) technique combined with density-functional theory (DFT) calculations for muon as pseudo-hydrogen.…

Accurate prediction of muon hyperfine constants is useful for interpreting muon spin spectroscopy data, yet standard methods such as density functional theory (DFT) compute muon-electron pair density functions, and thus hyperfine constants,…

The accurate description of open-shell molecules, in particular of transition metal complexes and clusters, is still an important challenge for quantum chemistry. While density-functional theory (DFT) is widely applied in this area, the…

Finding the possible stopping sites for muons inside a crystalline sample is a key problem of muon spectroscopy. In a previous work, we suggested a computational approach to this problem, using Density Functional Theory software in…

The quantum behavior of light nuclei and other particles in materials challenges classical intuition and introduces novel phenomena. Here we demonstrate that muon spin spectroscopy ( $\mu$SR) is a powerful tool for exploring the quantum…

The van der Waals ferromagnet (FM), VI$_3$, was studied by muon spin relaxation ($\mu^+$SR) and first principle calculations based on density functional theory (DFT). Temperature dependent zero field muon spin relaxation ($\mu^+$SR)…

I summarize Density Functional Theory (DFT) in a language familiar to quantum field theorists, and introduce several apparently novel ideas for constructing {\it systematic} approximations for the density functional. I also note that, at…

The Hohenberg-Kohn theorem of density functional theory (DFT) for the case of electrons interacting with an external magnetic field (that couples to spin only) is examined in more detail than previously. A unexpected generalization is…

Muon Spin Rotation/Relaxation ({\mu}SR) is a powerful probe to study diffusion of hydrogen-like particles. One of the most common model to analyze {\mu}SR signals from materials where diffusion occurs, is by using functions derived from the…

Spin-density-functional theory (SDFT) is the most widely implemented and applied formulation of density-functional theory. However, it is still finding novel applications, and occasionally encounters unexpected problems. In this paper we…

We apply Density Functional Theory (DFT) and the DFT+U technique to study the adsorption of transition metal porphine molecules on atomistically flat Au(111) surfaces. DFT calculations using the Perdew-Burke-Ernzerhof (PBE) exchange…

Electrons in zero external magnetic field can be studied with density functional theory (DFT) or with spin-DFT (SDFT). The latter is normally used for open shell systems because its approximations appear to model better the exchange and…

According to the Hohenberg-Kohn theorem of density-functional theory (DFT), all observable quantities of systems of interacting electrons can be expressed as functionals of the ground-state density. This includes, in principle, the spin…

Density functional theory (DFT) is widely used to predict chemical properties, but its accuracy is limited by functional approximations and their approximate self-consistent densities. Density-corrected DFT (DC-DFT) is the study of the…

The density functional theory (DFT)+$U$ method is a pragmatic and effective approach for calculating the ground-state properties of strongly-correlated systems, and linear response calculations are widely used to determine the requisite…