Related papers: Short-range correlations in binary alloys: Spin mo…
Ab-initio correlation results for an idealized high Tc-compound are compared to density functional (DF) calculations for the same system. It is shown that and why the DF-charge distribution is wrong. The largest deficiency arises for the…
This work is motivated by the need for large-scale simulations to extract physical information on the iron-chromium system that is a binary model alloy for ferritic steels used or proposed in many nuclear applications. From first-principles…
Angular correlations between unidentified charged trigger ($t$) and associated ($a$) particles are measured by the ALICE experiment in Pb-Pb collisions at $\sqrt{s_{\rm NN}}=2.76$ TeV for transverse momenta $0.25 < p_{T}^{t,\, a} < 15$…
Bose-Einstein correlations in proton-proton collisions at the LHC are well descried by the formula with two different scales. It is shown for the first time that the pions are produced by few small size sources distributed over a much…
Data from angle resolved photo-emission spectroscopy (ARPES) often serves as a smoking-gun evidence for the existence of topological materials. It provides the energy dispersion curves of the topological boundary modes which characterize…
Local electronic-structure methods in quantum chemistry operate on the ability to compress electron correlations more efficiently in a basis of spatially localized molecular orbitals than in a parent set of canonical orbitals. However, many…
We extend the single-site coherent potential approximation (CPA) to include the effects of non-local disorder correlations (alloy short-range order) on the electronic structure of random alloy systems. This is achieved by mapping the…
Methods for understanding classical disordered spin systems with interactions conforming to some idealized graphical structure are well developed. The equilibrium properties of the Sherrington-Kirkpatrick model, which has a densely…
Low-scaling electron correlation theory based on the pair natural orbital approximation, PNO-CCSD(T), has become a powerful computational tool. Motivated by the recent discovery of large errors for organometallic molecules, we assess the…
The absence of sharp structures in the core-valence-valence Auger line shapes of partially filled bands has severely limited the use of electron spectroscopy in magnetic crystals and other correlated materials. Here by a novel interplay of…
Heusler alloys have been intensively studied due to the wide variety of properties that they exhibit. One of these properties is of particular interest for technological applications, i.e. the fact that some Heusler alloys are…
Angular correlations between unidentified hadron trigger and associated particles are measured by the ALICE experiment for $0.5 < p_T^{t,a} < 15$ GeV, where $\ptt \geq \pta$. The pair correlation shapes are examined in a variety of…
The impact of interparticle correlations on the behavior of Bose-Einstein Condensates (BECs) is discussed using two approaches. In the first approach, the wavefunction of a BEC is encoded in the $N$-particle sector of an extended "catalytic…
First of all, we mention the situation of empirical analyses on 3rd order BEC (Bose-Einstein Correlation) at RHIC. Second, we introduce several theoretical formulae / approaches. Third we present our analyses of data in Au+Au at 130 GeV by…
Recent experiments in metallic solid solutions have revealed interesting correlations between static pair-displacements and the ordering behavior of these alloys. This paper discusses a simple theoretical model which successfully explains…
The extension of the first-principles generalized pseudopotential theory (GPT) to transition-metal (TM) aluminides produces pair and many-body interactions that allow efficient calculations of total energies. In aluminum-rich systems…
The free energy of mixing and the entropy of mixing for Cu$_{x}$Al$_{1-x}$ liquid binary alloys have been systematically investigated by using the electronic theory of metals along with the perturbation approach at a thermodynamic state…
We investigate the coarse-graining of host-guest systems under the perspective of the local distribution of pore occupancies, along with the physical meaning and actual computability of the coarse-interaction terms. We show that the widely…
A first-principles approach to the construction of concentration-temperature magnetic phase diagrams of metallic alloys is presented. The method employs self-consistent total energy calculations based on the coherent potential approximation…
A set of Modified Embedded Atom Method (MEAM) potentials for the interactions between Al, Si, Mg, Cu, and Fe was developed from a combination of each element's MEAM potential in order to study metal alloying. Previously published MEAM…