Related papers: Total-energy-based structure prediction for d(AlNi…
We study the phase behaviour of the Al$_x$CrFeCoNi high-entropy alloy. Our approach is based on a perturbative analysis of the internal energy of the paramagnetic solid solution as evaluated within the Korringa-Kohn-Rostoker formulation of…
In the last years, chiral effective field theory has been successfully developed for and applied to systems with few nucleons. Here, I present a new approach for ab initio calculations of nuclei that combines these precise and systematic…
We describe a quasiperiodic optical lattice, created by a physical realization of the abstract cut-and-project construction underlying all quasicrystals. The resulting potential is a generalization of the Fibonacci tiling. Calculation of…
Carbon solubility in face-centered cubic Ni-W alloys and the phase diagram of C-Ni-W are investigated by means of first principle calculations and semi-grand canonical Monte Carlo simulations. With density functional theory (DFT) total…
Lithium (Li) is a prototypical simple metal at ambient conditions, but exhibits remarkable changes in structural and electronic properties under compression. There has been intense debate about the structure of dense Li, and recent…
We discuss a general approach to a realistic theory of the electronic structure in materials containing correlated d- or f- electrons. The main feature of this approach is the taking into account the energy dependence of the electron…
Nuclear structure calculations in the context of a novel hybrid nuclear model, combining the nuclear shell model and the microscopic quasiparticle-phonon model are presented. The predictivity of the hybrid model is tested by computing…
We present a nucleus-dependent valence-space approach for calculating ground and excited states of nuclei, which generalizes the shell-model in-medium similarity renormalization group to an ensemble reference with fractionally filled…
Quaternary phases formed in copper alloys are investigated through a combination of quantum-mechanical and classical computer simulations and active machine learning. Focus is given on nickel, silicon, and chromium impurities in a copper…
We report on the calculation of the ground-state atomic kinetic energy, $E_{k}$, and momentum distribution of solid Ne by means of the diffusion Monte Carlo method and Aziz HFD-B pair potential. This approach is shown to perform notably for…
The piecewise linearity condition on the total energy with respect to the total magnetization of finite quantum systems is derived, using the infinite-separation-limit technique. This generalizes the well-known constancy condition, related…
An exchange-correlation energy functional beyond the local density approximation, based on the exchange-correlation kernel of the homogeneous electron gas and originally introduced by Kohn and Sham, is considered for electronic structure…
We measured the temperature and fluence dependence of the time-resolved photoinduced optical reflectivity in a decagonal Al_{71.9}Ni_{11.1}Co_{17.0} quasicrystal. We find no evidence for the relaxation of a hot thermalized electron gas as…
The dodecagonal quasicrystal classified into the five-dimensional space group P126/mmc, recently discovered in a Mn-Cr-Ni-Si alloy, has been analyzed using atomic-resolution spherical aberration-corrected electron microscopy, i.e.…
As the only semimetallic $d^{10}$-based delafossite, AgNiO$_2$ has received a great deal of attention due to both its unique semimetallicity and its antiferromagnetism in the NiO$_2$ layer that is coupled with a lattice distortion. In…
The need for accurate calculations on atoms and diatomic molecules is motivated by the opportunities and challenges of such studies. The most commonly-used approach for all-electron electronic structure calculations in general - the linear…
A systematic theoretical study of stoichiometric clusters (NaI)n up to n=15 is performed using the ab initio Perturbed-Ion (PI) model. The structures obtained are compared to previous pair potential results, and observed differences between…
We investigated the atomic fill site probability distributions across supercell structures of RT12-xTi (R=Nd, Sm, T=Fe, Co). We use a combined molecular dynamics and Boltzmann distribution approach to extrapolate the probability…
We report quantum Monte Carlo calculations of ground and low-lying excited states for nuclei with A \leq 7 using a realistic Hamiltonian containing the Argonne v18 two-nucleon and Urbana IX three-nucleon potentials. A detailed description…
Ab initio Monte Carlo simulations have been performed to determine the equilibrium properties of liquid lithium and lithium clusters at different temperatures. First-principles density-functional methods were employed to calculate the…