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

The density functional theory (DFT) is the most versatile electronic structure method used in quantum chemical calculations, and is increasingly applied in astrochemical research. This mini-review provides an overview of the applications of…

A review of the muon spin rotation and relaxation ($\mu$SR) studies on magnetic materials published from July 1993 is presented. It covers the investigation of magnetic phase diagrams, of spin dynamics and the analysis of the magnetic…

Though calculations based on density functional theory (DFT) are used remarkably widely in chemistry, physics, materials science, and biomolecular research and though the modern form of DFT has been studied for almost 60 years, some…

A significant challenge in zero-field muSR experiments arises from the uncertainty in the muon site. It is possible to calculate the dipole field (and hence precession frequency nu) at any particular site given the magnetic moment mu and…

This article is a rough, quirky overview of both the history and present state of the art of density functional theory. The field is so huge that no attempt to be comprehensive is made. We focus on the underlying exact theory, the origin of…

A spin-current density-functional theory (SCDFT) is introduced, which takes into account currents of the spin-density and thus currents of the magnetization in addition to the electron density, the non-collinear spin-density, and the…

We discuss an efficient scheme for obtaining spin-polarized quasi-particle excitation energies within the general framework of the density functional theory (DFT). Our approach is to correct the DFT eigenvalues via the electrostatic energy…

We revisit the derivation of the orbital magnetization formula for periodic crystals in current density functional theory (CDFT)[1]. Our new derivation computes the linear response of the energy density to a periodic magnetic field in the…

Density functional theory (DFT) offers a desirable balance between quantitative accuracy and computational efficiency in practical many-electron calculations. Its central component, the exchange-correlation energy functional, has been…

Stochastic and mixed stochastic-deterministic density functional theory (DFT) are promising new approaches for the calculation of the equation-of-state and transport properties in materials under extreme conditions. In the intermediate warm…

Spin-current density functional theory (SCDFT) is a formally exact framework designed to handle the treatment of interacting many-electron systems including spin-orbit coupling at the level of the Pauli equation. In practice, robust and…

Cut-and-project from a symmetric structure in a higher-dimensional space is a standard method for describing the structure of a large class of quasicrystals. By means of a novel localization procedure, we now show how local physical…

Large scale Density Functional Theory (DFT) based electronic structure calculations are highly time consuming and scale poorly with system size. While semi-empirical approximations to DFT result in a reduction in computational time versus…

We introduced a new electron density n({\epsilon}) by projecting the spatial electron density n(r) onto the energy coordinate {\epsilon} defined with the external potential \upsion (r) of interest. Then, a density functional theory (DFT)…

Improving the accuracy and thus broadening the applicability of electronic density functional theory (DFT) is crucial to many research areas, from material science, to theoretical chemistry, biophysics and biochemistry. In the last three…

Density functional theory (DFT) has long struggled to treat light rare-earth magnetism. We show that this difficulty arises from an overestimate of the $4f$ charge asphericity, and thus the magnetic anisotropy energy, due to the inadequacy…

Muon spin rotation (muSR) spectra recorded for manganese silicide MnSi and interpreted in terms of a quantitative analysis constrained by symmetry arguments were recently published. The magnetic structures of MnSi in zero-field at low…

We present a detailed study of the magnetic properties of weakly ferromagnetic/quantum critical Nb$_{1-y}$Fe$_{2+y}$ using muon spin rotation and relaxation ($\mu$SR). By means of an angular dependent study of the muon spin rotation signal…

Multi-center transition metal complexes (MCTMs) with magnetically interacting ions have been proposed as components for information processing devices and storage units. For any practical application of MCTMs as magnetic units, it is…

A combination of systematic density functional theory (DFT) calculations and machine learning techniques has a wide range of potential applications. This study presents an application of the combination of systematic DFT calculations and…