相关论文: DFT Calculations as a Tool to Analyse Quadrupole S…

For reliable and efficient inclusion of electron-electron correlation effects in nanosystems we propose a combined density-functional-theory/nonhomogeneous dynamical-mean-field-theory (DFT + DMFT) approach which employs an approximate…

Based on classical density functional theory (DFT), we investigate the demixing phase transition of a two-dimensional, binary Heisenberg fluid mixture. The particles in the mixture are modeled as Gaussian soft spheres, where one component…

The delicate interplay of electronic charge, spin, and orbital degrees of freedom is in the heart of many novel phenomena across the transition metal oxide family. Here, by combining high- resolution angle resolved photoemission…

Relaxation of a non-equilibrium state in a disordered metal with a spin-dependent electron energy distribution is considered. The collision integral due to the electron-electron interaction is computed within the approximation of a…

We define the three-body scattering hypervolume $D_F$ for identical spin-polarized fermions in two dimensions, by considering the wave function of three such fermions colliding at zero energy and zero orbital angular momentum. We derive the…

Using the analytic properties of two-point functions in QCD, as well as unitarity, bounds on the B meson form factor F(q^2) can be derived. Heavy quark spin symmetry, correctly taken into account, is shown to improve these bounds…

We investigate interactions between the proton spin, the deuteron spin, and the orbital angular momentum in the electronic ground state of the HD molecule. These interactions lead to hyperfine splittings of molecular energy levels. Our…

In this letter, we investigate the magnetic properties, electronic structures, Slater-Pauling behaviours of some quanternary Heusler alloys with 4d and 3d transition metal elements. The energy levels of the minority-spin electronic band…

We analyze the various approaches to construct exchange-correlation functionals which are able to describe states of definite spin multiplicity in the DFT realm and outline the characteristics of possible functionals consistent with the…

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,…

The momentum-dependent Rashba and Dresselhaus spin-splitting has gained much attention for its highly promising applications in spintronics. In the present work, ab initio density functional theory calculations are performed to study the…

We analyze the low-energy spectrum of a two-electron double quantum dot under a potential bias in the presence of an external magnetic field. We focus on the regime of spin blockade, taking into account the spin orbit interaction and…

With tens of petaflops supercomputers already in operation and exaflops machines expected to appear within the next 10 years, efficient parallel computational methods are required to take advantage of such extreme-scale machines. In this…

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,…

We introduce a theoretical framework for computaions of anisotropic multipolar exchange interactions found in many spin--orbit coupled magnetic systems and propose a method to extract these coupling constants using a density functional…

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…

A method to calculate the effective spin Hamiltonian for a transition metal impurity in a non- magnetic insulating host is presented and applied to the paradigmatic case of Fe in MgO. In a first step we calculate the electronic structure…

We report an inelastic x-ray scattering investigation of phonons in FeSe superconductor. Comparing the experimental phonon dispersion with density functional theory (DFT) calculations in the non-magnetic state, we found a significant…

The effects of double hard interactions are no longer negligible at energy scales reached at the LHC. Double parton scattering (DPS) processes are often described by taking the product of two single parton scattering processes assuming that…

Recent progress in the microscopic description of rotational properties within covariant density functional theory (CDFT) is presented. It is shown that it provides an accurate description of rotational bands both in the paired regime at…