Related papers: Dynamic Structure Factor of Liquid and Amorphous G…
By use of the recurrent relation approach (RRA) we study the microscopic dynamics of liquid aluminium at T=973 K and develop a theoretical model which satisfies all the corresponding sum rules. The investigation covers the inelastic…
Mejia-Rodriguez and Trickey recently proposed a procedure for removing the explicit dependence of meta-GGA exchange-correlation energy functionals $E_{\rm xc}$ on the kinetic energy density $\tau$. We present a simple modification to this…
We present a new method of ab-initio electronic-structure calculation including the spin-fluctuation (SF) self-consistently. We start from the Luttinger-Ward functional given as the sum of the LDA functional plus the temperature-dependent…
The essence of the Thomas-Fermi model is the assumption that the local behavior of a many-body system can be approximated by that of a homogeneous system. In this paper, we present the natural extension of the static Thomas-Fermi treatment…
In this paper we discuss the application of current it ab initio computer simulation techniques to hydrogenated amorphous silicon (a-Si:H). We begin by discussing thermal fluctuation in the number of coordination defects in the material,…
A hard-sphere (HS) Bose gas in a trap is investigated at finite temperatures in the weakly-interacting regime and its thermodynamic properties are evaluated using the static fluctuation approximation (SFA). The energies are calculated with…
The surface acoustic wave (SAWs) attenuation coefficient $\Gamma$ and the velocity change $\Delta V /V$ were measured for $p$-type Si/SiGe heterostructures in the temperature range 0.7 - 1.6 K as a function of external magnetic field $H$ up…
We propose a dynamical theory of the stripe phase arising in a two-dimensional electron liquid near half-integral fillings of high Landau levels. The system is modelled as a novel type of a smectic liquid crystal with the Lorentz force…
We study the structural, dynamical and electronic properties of amorphous Si\sub{1-x}Ge\sub{x}:H alloys using first principles local basis molecular dynamics simulation. The network topology and defects in the amorphous network have been…
The accurate calculation of excited state properties of interacting electrons in the condensed phase is an immense challenge in computational physics. Here, we use state-of-the-art equation-of-motion coupled-cluster theory with single and…
We have performed ab-initio calculations using plane-wave ultraviolet pseudopotential technique based on the density-functional theory (DFT) to study the structural, mechanical, electronic, optical and thermodynamic properties of…
Kinetic energy functionals of the electronic density are used to model large systems in the context of density functional theory, without the need to obtain electronic wavefunctions. We discuss the problems associated with the application…
We study the spectral width as a function of the external momentum for the dynamical structure factor of a disordered harmonic solid, considered as a toy model for supercooled liquids and glasses. Both in the context of single-link coherent…
We present a computational study of the electronic properties of amorphous SiO2. The ionic configurations used are the ones generated by an earlier molecular dynamics simulations in which the system was cooled with different cooling rates…
We computed structural, elastic, electronic and optical properties of Be2X(X = C; Si; Ge; Sn) family of antiuorite with ab initio DFT calculations using the generalized gradient approximation (GGA). The different parameters such as geometry…
We calculate the optical sum (OS) and the kinetic energy (KE) for a tight binding band in the Nearly Antiferromagnetic Fermi Liquid (NAFFL) model which has had some success in describing the electronic structure of the high $T_c$ cuprates.…
Ab initio molecular dynamics simulations are used to investigate the structure and electronic properties of the liquid Ag-Se system at three compositions. The realism of the simulations is demonstrated by comparison with diffraction data…
We present a review of the basic ideas and techniques of the spectral density functional theory which are currently used in electronic structure calculations of strongly-correlated materials where the one-electron description breaks down.…
The electronic thermal conductivity of graphene and 2D Dirac materials is of fundamental interest and can play an important role in the performance of nano-scale devices. We report the electronic thermal conductivity, $K_{e}$, in suspended…
While the 1D Bose gas appears to exhibit superfluid response under certain conditions, it fails the Landau criterion according to the elementary excitation spectrum calculated by Lieb. The apparent riddle is solved by calculating the…