相关论文: Evolution of electronic and ionic structure of Mg-…

Scanning tunnelling microscopy and density functional theory studies of manganese chains adsorbed on Cu$_2$N/Cu (100) reveal an unsuspected electronic edge state at $\sim 1$ eV above the Fermi energy. This Tamm-like state is strongly…

Theory and simulations suggest that magnetic fields from radio jets and lobes powered by their central super massive black holes can be an important source of magnetic fields in the galaxy clusters. This is paper II in a series of studies…

The existence of macroscopic shell structure of submicron metal clusters is known for several decades. Since the most studies provide theoretical analysis for clusters of spherical shape, the electron density inhomogeneities caused by shell…

A crystalline form of LiBC is known which has been predicted to be superconducting, with a Tc comparable to that of MgB_2. In both compounds, superconductivity is enhanced by the presence of two electronic bands, one of which is close to a…

We investigate the magnetic properties of small transition metal clusters using a simple statistical model, which requires some input data from ab initio spin-density functional calculations. In our study we consider a thermodynamically…

To understand the electronic shell- and supershell-structure in large metal clusters we have performed self-consistent calculations in the homogeneous, spherical jellium model for a variety of different materials. A scaling analysis of the…

A review is given on the studies of formation of light clusters and heavier fragments in heavy-ion collisions at incident energies from several tens of MeV/nucleon to several hundred MeV/nucleon, focusing on dynamical aspects and on…

We present a method (the Aufbau/Abbau method) for optimizing the structure of a whole series of clusters without making any assumptions on the structure. Subsequently, the method is combined with the embedded-atom method in determining the…

Metallic solids are a challenging target for wavefunction-based electronic structure theories and have not been studied in great detail by such methods. Here, we use coupled-cluster theory with single and double excitations (CCSD) to study…

In this review, we discuss the electronic structure of finite quantal systems on the nanoscale. After a few general remarks on the many-particle physics of the harmonic oscillator -- likely being the most studied example for the many-body…

Amorphous phosphorus (a-P) has long attracted interest because of its complex atomic structure, and more recently as an anode material for batteries. However, accurately describing and understanding a-P at the atomistic level remains a…

Motivated by the idea of using simple macroscopic examples to illustrate the physics of complex systems, we modify a historic experimental setup in which interacting floating magnets spontaneously self-assemble into ordered clusters. By…

We present a physically motivated strategy for the construction of training sets for transferable machine learning interatomic potentials. It is based on a systematic exploration of all possible space groups in random crystal structures,…

Fission of doubly charged metal clusters is studied using the open-shell two-center deformed jellium Hartree-Fock model and Local Density Approximation. Results of calculations of the electronic structure and fission barriers for the…

Many-electron systems confined to a quasi-1D geometry by a cylindrical distribution of positive charge have been investigated by density functional computations in the unrestricted local spin density approximation. Our investigations have…

The structural, electronic and transport properties of metallocene molecules (MCp$_2$) and isolated or nanotube-encapsulated chains are studied by using a combination of density functional theory and non-equilibrium Green's functions. The…

The structural, electronic and magnetic properties of Co$_n$ clusters ($n=2-$20) have been investigated using density functional theory within the pseudopotential plane wave method. An unusual hexagonal growth pattern has been observed in…

The Hartree-Fock states of the many-electron atomic system can be unstable with respect to a static or dynamic shift of the electron shells. An appropriate non-rigid shell model for atomic clusters is developed. It permits to formulate a…

We demonstrate behaviors of correlation effects in the calculations of atomic properties through two commonly employed many-body methods; namely multiconfiguration Dirac-Hartree-Fock (MCDHF) and relativistic coupled-cluster (RCC) methods.…

Motivated by contradicting reports in the literature, we have investigated the structural stability of tungsten nanoparticles using density functional theory calculations. The comparison of BCC, FCC, A15, disordered, and icosahedral…