The authors review the present status of self-consistent mean-field (SCMF) models for describing nuclear structure and low-energy dynamics. These models are presented as effective energy-density functionals. The three most widely used variants of SCMF's based on a Skyrme energy functional, a Gogny force, and a relativistic mean-field Lagrangian are considered side by side. The crucial role of the treatment of pairing correlations is pointed out in each case. The authors discuss other related nuclear structure models and present several extensions beyond the mean-field model which are currently used. Phenomenological adjustment of the model parameters is discussed in detail. The performance quality of the SCMF model is demonstrated for a broad range of typical applications.

Self-consistent mean-field models for nuclear structure

The WIEN2k program is based on the augmented plane wave plus local orbitals (APW+lo) method to solve the Kohn-Sham equations of density functional theory. The APW+lo method, which considers all electrons (core and valence) self-consistently in a full-potential treatment, is implemented very efficiently in WIEN2k, since various types of parallelization are available and many optimized numerical libraries can be used. Many properties can be calculated, ranging from the basic ones, such as the electronic band structure or the optimized atomic structure, to more specialized ones such as the nuclear magnetic resonance shielding tensor or the electric polarization. After a brief presentation of the APW+lo method, we review the usage, capabilities, and features of WIEN2k (version 19) in detail. The various options, properties, and available approximations for the exchange-correlation functional, as well as the external libraries or programs that can be used with WIEN2k, are mentioned. References to relevant applications and some examples are also given.

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WIEN2k: An APW+lo program for calculating the properties of solids

This review provides a perspective on the use of orbital-dependent functionals, which is currently considered one of the most promising avenues in modern density-functional theory. The focus here is on four major themes: the motivation for orbital-dependent functionals in terms of limitations of semilocal functionals; the optimized effective potential as a rigorous approach to incorporating orbital-dependent functionals within the Kohn-Sham framework; the rationale behind and advantages and limitations of four popular classes of orbital-dependent functionals; and the use of orbital-dependent functionals for predicting excited-state properties. For each of these issues, both formal and practical aspects are assessed.

Orbital-dependent density functionals: Theory and applications

The one-dimensional two-species quantum hydrodynamic model is considered in the limit of small mass ratio of the charge carriers. Closure is obtained by adopting an equation of state pertaining to a zero-temperature Fermi gas for the electrons and by disregarding pressure effects for the ions. By an appropriate rescaling of the variables, a nondimensional parameter H, proportional to quantum diffraction effects, is identified. The system is then shown to support linear waves, which in the limit of small H resemble the classical ion-acoustic waves. In the weakly nonlinear limit, the quantum plasma is shown to support waves described by a deformed Korteweg–de Vries equation which depends in a nontrivial way on the quantum parameter H. In the fully nonlinear regime, the system also admits traveling waves which can exhibit periodic patterns. The quasineutral limit of the system is also discussed.

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Quantum ion-acoustic waves

The fully nonlinear governing equations for spin-1/2 quantum plasmas are presented. Starting from the Pauli equation, the relevant plasma equations are derived, and it is shown that nontrivial quantum spin couplings arise, enabling studies of the combined collective and spin dynamics. The linear response of the quantum plasma in an electron-ion system is obtained and analyzed. Applications of the theory to solid state and astrophysical systems as well as dusty plasmas are pointed out.

Dynamics of spin 1/2 quantum plasmas

Nonlinear electron dynamics in metal clusters

Spectral Signals from Electronic Dynamics in Sodium Clusters

We present a dynamical study of the electron response of metallic clusters in the nonlinear regime, as excited, e.g., in ion-cluster interactions or with intense laser beams. We use a quantal time-dependent local-density approximation in axial symmetry to describe the electron dynamics. Ions are either treated in a jellium approximation or explicitly. We find different dynamical regimes depending on the symmetries of the ionic background.

Nonlinear plasmon response in highly excited metallic clusters.

Infrared, polarized Raman and ab initio calculations of the vibrational spectra of [N(C3H7)4]2Cu2Cl6 crystals

Combining ab initio modeling and 57Fe Mossbauer spectrometry, we characterized the nature of the chemical linkage of aminoalkyl arenediazonium salt on the surface of iron oxide nanoparticles. We established that it is built through a metal–oxygen–carbon bonding and not a metal–carbon one, as usually suggested and commonly observed in previously studied metal- or carbon-based surfaces.

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Florent Calvayrac

Papers

Nonlinear electron dynamics in metal clusters

Spectral Signals from Electronic Dynamics in Sodium Clusters

Nonlinear plasmon response in highly excited metallic clusters.

Infrared, polarized Raman and ab initio calculations of the vibrational spectra of [N(C3H7)4]2Cu2Cl6 crystals

Grafting of diazonium salts on oxides surface: formation of aryl-O bonds on iron oxide nanoparticles