相关论文: First-principles approach to Non-Collinear Magneti…
In the presence of a strong magnetic field, the effective action of a composite scalar field in an scalar O(N) model is derived using two different methods. First, in the framework of worldline formalism, the 1PI n-point vertex function for…
On the basis of the zero-temperature grand canonical ensemble generalization of the energy E[N,N_s,v,B] for fractional particle N and spin N_s numbers, the energy surface over the (N,N_s) plane is displayed and analyzed in the case of…
We propose a practical approximation to the exchange-correlation functional of (time-dependent) density functional theory for many-electron systems coupled to photons. The (time non-local) optimized effective potential (OEP) equation for…
A new microscopic mechanism of the magneto-electric (ME) effect based on the spin supercurrent is theoretically presented for non-collinear magnets. The close analogy between the superconductors (charge current) and magnets (spin current)…
In spin-density-functional theory for noncollinear magnetic materials, the Kohn-Sham system features exchange-correlation (xc) scalar potentials and magnetic fields. The significance of the xc magnetic fields is not very well explored; in…
We compute the orbital magnetization in real materials by evaluating a recently discovered formula for periodic systems, within density functional theory. We obtain improved values of the orbital magnetization in the ferromagnetic metals…
The accurate prediction of electronic response properties of extended molecular systems has been a challenge for conventional, explicit density functionals. We demonstrate that a self-interaction correction implemented rigorously within…
The reconstruction of the exchange-correlation potential from accurate ab initio electron densities can provide insights into the limitations of the currently available approximate functionals and provide guidance for devising improved…
Classical nonlinear theories are highly successful in describing far-from-equilibrium dynamics of magnets, encompassing phenomena such as parametric resonance, ultrafast switching, and even chaos. However, at ultrashort length and time…
Starting from the continuity equation for the magnetization in time-dependent spin-density functional theory, we derive an expression for the effective time-dependent magnetic fields driving the out-of-equilibrium spin dynamics in magnetic…
An exact-exchange spin-current Kohn-Sham method to treat non-collinear spin, magnetic effects, currents, spin-currents, and spin-orbit interactions self-consistently on equal footing is introduced. Spin-orbit interactions are shown to…
We present a density difference based analysis for a range of orbital--dependent Kohn--Sham functionals. Results for atoms, some members of the neon isoelectronic series and small molecules are reported and compared with ab initio…
We present a first-principles approach to describe magnetic and superconducting systems and the phenomena of competition between these electronic effects. We develop a density functional theory: SpinSCDFT, by extending the Hohenberg-Kohn…
Time-dependent spin phenomena in condensed matter are most often either described in the weakly correlated limit of metallic Stoner/Slater-like magnetism via band theory or in the strongly correlated limit of Heisenberg-like interacting…
The description of interacting many-electron systems in external magnetic fields is considered in the framework of the optimized effective potential method extended to current-spin-density functional theory. As a case study, a…
The exchange energy of an arbitrary collinear-spin many-body system in an external magnetic field is a functional of the spin-resolved charge and current densities, $E_x[n_{\uparrow},n_{\downarrow},j_{\uparrow},j_{\downarrow}]$. Within the…
We report on {\it ab initio} time-dependent spin dynamics simulations for a two-center magnetic molecular complex based on time-dependent non-collinear spin density functional theory. In particular, we discuss how the dynamical behavior of…
For exchange-correlation functionals that depend explicitly on the Kohn-Sham orbitals, the potential $V_{\mathrm{xc}\sigma}(\re)$ must be obtained as the solution of the optimized effective potential (OEP) integral equation. This is very…
It is demonstrated that the magnetic interactions can be drastically different for nano-sized systems compared to those of bulk or surfaces. Using a real-space formalism we have developed a method to calculate non-collinear magnetization…
We propose a method to determine the magnetic exchange interaction and on-site anisotropy tensors of extended Heisenberg spin models from density functional theory including relativistic effects. The method is based on the…