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

Over this past decade, we combined the idea of stochastic resolution of identity with a variety of electronic structure methods. In our stochastic Kohn-Sham DFT method, the density is an average over multiple stochastic samples, with…

This work continues a program to systematically generalize the Skyrme Hartree-Fock method for medium and heavy nuclei by applying effective field theory (EFT) methods to Kohn-Sham density functional theory (DFT). When conventional Kohn-Sham…

A spin-polarized muon implanted into a fluoride forms a coupled F--$\mu$--F complex in which the muon spin and neighbouring fluorine nuclear spins become entangled. Here we apply radio-frequency (RF) excitation to this coupled system and…

One of the most fundamental limitations of a muon-spin relaxation experiment can be the lack of knowledge of the implantation site of the muon and the uncertainty about the muon's perturbation of its host. Here we review some of the work…

The implementation of an efficient self-consistent field (SCF) method including both scalar relativistic effects and spin-orbit interaction in density functional theory (DFT) is presented. We make use of Gaussian-type orbitals (GTOs) and…

Magnetic topological insulators and semi-metals have a variety of properties that make them attractive for applications including spintronics and quantum computation, but very few high-quality candidate materials are known. In this work, we…

Approximate semi-local density functional theory (DFT) is known to underestimate surface formation energies yet paradoxically overbind adsorbates on catalytic transition-metal oxide surfaces due to delocalization error. The low-cost DFT+U…

Practical density functional theory (DFT) owes its success to the groundbreaking work of Kohn and Sham that introduced the exact calculation of the non-interacting kinetic energy of the electrons using an auxiliary mean-field system.…

Deep-learning density functional theory (DFT) shows great promise to significantly accelerate material discovery and potentially revolutionize materials research. However, current research in this field primarily relies on data-driven…

We have applied the photoexcited muon spin spectroscopy technique (photo-$\mu$SR) to intrinsic germanium with the goal of developing a new method for characterizing excess carrier kinetics in a wide range of semiconductors. Muon spin…

Muon-spin rotation spectroscopy has been used to measure the internal magnetic field distribution in NbSe2 for Hc1 << H < 0.25 Hc2. The deduced profiles of the supercurrent density indicate that the vortex-core radius in the bulk decreases…

Spherical density functional theory (DFT) is a reformulation of the classic theorems of DFT, in which the role of the total density of a many-electron system is replaced by a set of sphericalized densities, constructed by…

In order to measure the mass of the eta meson with high accuracy using the d+p -> 3He+eta reaction, the momentum of the circulating deuteron beam in the Cooler Synchrotron COSY of the Forschungszentrum Juelich has to be determined with…

Using density functional theory, we investigate fluctuations of the ground state energy of spin-polarized, disordered quantum dots in the metallic regime. To compare to experiment, we evaluate the distribution of addition energies and find…

On-chip Electron Spin Resonance (ESR) of magnetic molecules requires the ability to precisely position nanosized samples in antinodes of the electro-magnetic field for maximal magnetic interaction. A method is developed to entrap…

The interaction between electronic and nuclear spins in the presence of external magnetic fields can be described by a spin Hamiltonian, with parameters obtained from first principles, electronic structure calculations. We describe an…

The blast furnace (BF) is the fundamental tool used in the iron manufacture. Due to the difficulty of accessing direct measurements of the inner phenomena, we determined the density distribution of its internal volume in order to improve…

Local magnetic fields in a molecule-based optically chiral magnet [Cr(CN)$_6$][Mn($S$)-pnH(H$_2$O)](H$_2$O) (GN-S) and its enantiomer (GN-R) are studied by means of muon spin rotation and relaxation (muSR). Detailed analysis of muon…

In recent years, a method for computing spin dynamics at infinite temperature (spinDMFT) was developed. It utilizes the ideas of dynamical mean-field theory for fermions: single-site approximation and a self-consistency condition to…

Photoionization dynamics of the RNA base Uracil is studied in the framework of Density Functional Theory (DFT). The photoionization calculations take advantage of a newly developed parallel version of a multicentric approach to the…