Related papers: Dynamic Structure Factor of Liquid and Amorphous G…
We introduce an efficient scheme for the molecular dynamics of electronic systems by means of quantum Monte Carlo. The evaluation of the (Born-Oppenheimer) forces acting on the ionic positions is achieved by two main ingredients: i) the…
The positive definite Kohn-Sham kinetic energy(KS-KE) density plays crucial role in designing semilocal meta generalized gradient approximations(meta-GGAs) for low dimensional quantum systems. It has been rigorously shown that near nucleus…
We consider the Lieb-Liniger model for a gas of bosonic $\delta-$interacting particles. Using Algebraic Bethe Ansatz results we compute the thermodynamic limit of the form factors of the density operator between finite entropy eigenstates…
We discuss approximate formulas for the dynamic structure factor of the one-dimensional Bose gas in the Lieb-Liniger model that appear to be applicable over a wide range of the relevant parameters such as the interaction strength,…
Ga$_2$O$_3$ and its polymorphs are attracting increasing attention. The rich structural space of polymorphic oxide systems such as Ga$_2$O$_3$ offers potential for electronic structure engineering, which is of particular interest for a…
Phase change materials are exploited in non-volatile electronic memories and photonic devices that rely on a fast and reversible transformation between the amorphous and crystalline phase upon heating. The recrystallization of the amorphous…
The dynamical structure factor $S(q,\omega)$ of the SU(K) (K=2,3,4) Haldane-Shastry model is derived exactly at zero temperature for arbitrary size of the system. The result is interpreted in terms of free quasi-particles which are…
The structure and electronic density of states in layered LnFeAsO$_{1-x}$F$_x$ (Ln=La,Sm; $x$=0.0, 0.125, 0.25) are investigated using density functional theory. For the $x$=0.0 system we predict a complex potential energy surface, formed…
The purpose of this work was to calculate the electronic band structure of Cd$_{1-x}$Fe$_x$Se. Ab-initio, calculations are performed in the Atomistix Toolkit program within the Density Functional Theory and Local Spin Density Approximation…
Theoretical estimations for the astrophysical S-factor and the d(alpha,gamma)6Li reaction rates are obtained on the base of the two-body model with the alpha-d potential of a simple Gaussian form, which describes correctly the phase-shifts…
An ab-initio pseudopotential calculation using density functional theory within the local density approximation has been performed to investigate the electronic properties of TlSe which is of chain-like crystal geometry. The energy bands…
The electronic structure in alkaline earth AeO (Ae = Be, Mg, Ca, Sr, Ba) and post-transition metal oxides MeO (Me = Zn, Cd, Hg) is probed with oxygen K-edge X-ray absorption and emission spectroscopy. The experimental data is compared with…
The calculation of free energies from first principles in materials is a formidable task which enables the prediction of phase stability with high accuracy; these calculations are complicated in magnetic materials by the interplay of…
We determine and compare structural, dynamical, and electronic properties of liquid water at near ambient conditions through density-functional molecular dynamics simulations, when using either plane-wave or atomic-orbital basis sets. In…
Experimental investigation as well as theoretical calculations, of the Fe-partial phonon density-of-states (DOS) for nominally Fe_52.5Cr_47.5 alloy having (a) alpha- and (b) sigma-phase structure were carried out. The former at sector 3-ID…
We study the response of one-dimensional liquid $^4$He to weak perturbations relying on the dynamical structure factor, $S(q,\omega)$, recently obtained via ab-initio techniques [Phys. Rev. Lett. 116, 135302 (2016)]. We evaluate the drag…
Thermodynamic properties of liquid water as well as hexagonal (Ih) and cubic (Ic) ice are predicted based on density functional theory at the hybrid-functional level, rigorously taking into account quantum nuclear motion, anharmonic…
The influence of pressure on the structural and elastic properties of ScM (M = Rh, Cu, Ag, Hg) compounds has been performed by using ab initio approach pseudopotential plane- wave method based on the density functional theory within the…
Ge$_{1-x}$Fe$_{x}$ (Ge:Fe) shows ferromagnetic behavior up to a relatively high temperature of 210 K, and hence is a promising material for spintronic applications compatible with Si technology. We have studied its electronic structure by…
The electronic structure of $\sigma$-phase Fe$_{100-x}$V$_x$ compounds with 33.3 $\le x \le 60.0$ was calculated from the charge self-consistent Korringa-Kohn-Rostoker method. For the first time, charge densities $\rho_A(0)$ and electric…