We propose a method for microscopic calculations of nuclear groundstate properties in the framework of density functional theory (DFT). We discuss how the density functional is equivalent to the effective action for the density, thereby establishing a constructive framework for DFT calculations from nuclear forces. The presented approach starts from non-interacting nucleons in a background pote...

In this study, we present a framework for characterizing the structural and thermal properties of small nanoparticle catalysts by combining precise synthesis, extended X-ray absorption fine structure (EXAFS) spectroscopy, and density functional theory (DFT) calculations. We demonstrate the capability of this approach by characterizing the atomic structure and vibrational dynamics of Au147. With...

We present a systematic study on the adsorption properties of molecular oxygen on Pt, Ni and PtNi clusters previously deposited on MgO(100) by means of density functional theory calculations. We map the different adsorption sites for a variety of cluster geometries, including icosahedra, decahedra, truncated octahedra and cuboctahedra, in the size range between 25–58 atoms. The average adsorpti...

Lattice distortions constitute one of the main features characterizing high entropy alloys. Local lattice distortions have, however, only rarely been investigated in these multi-component alloys. We, therefore, employ a combined theoretical electronic structure and experimental approach to study the atomistic distortions in the FeCoNiCrMn high entropy (Cantor) alloy by means of density-function...

Using classical density functional theory (DFT) in a modified mean-field approximation we investigate the fluid phase behavior of quasi-two dimensional dipolar fluids confined to a plane. The particles carry three-dimensional dipole moments and interact via a combination of hard-sphere, van-der-Waals, and dipolar interactions. The DFT predicts complex phase behavior involving firstand second-or...

— Recent progress in approaches to determine the elastic constants of solids starting from the microscopic particle interactions is reviewed. On the theoretical side, density functional theory approaches are discussed and compared to more classical ones using the actual pair potentials. On the experimental side, video microscopy has been introduced to measure the elastic constants in colloidal ...

S. Kurth,1 G. Stefanucci,2 C.-O. Almbladh,2 A. Rubio,3 and E. K. U. Gross1 1Institut für Theoretische Physik, Freie Universität Berlin, Arnimallee 14, D-14195 Berlin, Germany 2Solid State Theory, Institute of Physics, Lund University, Sölvegatan 14 A, S-22362 Lund, Sweden 3Departamento de Física de Materiales, Facultad de Ciencias Químicas, UPV/EHU, Unidad de Materiales Centro Mixto CSIC-UPV/ E...

We use density functional theory to examine structure− activity relationships of small vanadia clusters supported on anatase TiO2(001) and rutile TiO2(110) surfaces. A thermodynamic analysis indicates that the vanadia monomer cluster can be stabilized on the anatase TiO2(001) surface in a catalytically relevant oxygen environment. On the other hand, vanadia clusters tend to aggregate into dimer...

The present paper deals wilh the question of what kind of relationship may exist between future orientation and socialization. First, the nature of future orientation and related person variables are discussed. It is shown that a functional theory of personality and social behavior is needed in order to specify the relations between these variables. On the basis of such a theory the next questi...