Related papers: Quasiparticle self-consistent GW method based on t…
The projector augmented wave (PAW) method of Bl\"ochl makes smooth but non-orthogonal orbitals. Here we show how to make PAW orthogonal, using a cheap transformation of the wave-functions. We show that the resulting Orthogonal PAW (OPAW),…
We study the spectral function of the homogeneous electron gas using many-body perturbation theory and the cumulant expansion. We compute the angle-resolved spectral function based on the GW approximation and the `GW plus cumulant'…
Transition-metal-based Heusler semiconductors are promising materials for a variety of applications ranging from spintronics to thermoelectricity. Employing the $GW$ approximation within the framework of the FLAPW method, we study the…
Dynamical quasiparticle properties are determined from lattice QCD along the line of the Peshier model for the running strong coupling constant in case of three light flavors. By separating time-like and space-like quantities in the number…
Here we present a self-consistent quasi-particle model for quark-gluon plasma and apply it to explain the non-ideal behaviour seen in lattice simulations. The basic idea, borrowed from electrodynamic plasma, is that the gluons acquire mass…
We propose and investigate the quasi-phase matched (QPM) nonlinear optical frequency conversion of optical vortices in periodically poled Lithium Niobate (PPLN). Laguerre-Gaussian (LG) modes are used to represent the orbital angular…
The T-matrix of the heavy quark-antiquark ($Q\bar{Q}$) pair interacting through a screened Cornell potential in the quark-gluon plasma (QGP) is computed without employing the partial wave expansion. This is compared with the results…
A systematic theoretical study of the electronic and optical properties of Ga$_{1-x}$In$_x$As self-assembled quantum-wires (QWR's) made of short-period superlattices (SPS) with strain-induced lateral ordering is presented. The theory is…
This paper presents quasilinear theory (QLT) for classical plasma interacting with inhomogeneous turbulence. The particle Hamiltonian is kept general; for example, relativistic, electromagnetic, and gravitational effects are subsumed. A…
The Wentzel-Kramers-Brillouin semiclassical method is formulated for quasiparticles with quartic-in-momentum dispersion which presents the simplest case of a soft energy-momentum dispersion. It is shown that matching wave functions in the…
Room temperature ionic liquids play an important role in many technological applications and a detailed understanding of their frontier molecular orbitals is required to optimize interfacial barriers, reactivity and stability with respect…
We derive and implement symmetry-projected Hartree-Fock-Bogoliubov (HFB) equations and apply them to the molecular electronic structure problem. All symmetries (particle number, spin, spatial, and complex conjugation) are deliberately…
Based on an exact functional form derived for the three-point vertex function $\Gamma$, we propose a self-consistent calculation scheme for the electron self-energy with $\Gamma$ always satisfying the Ward identity. This scheme is basically…
Quasiparticle (QP) wave functions, also known as Dyson orbitals, extend the concept of single-particle states to interacting electron systems. Here we employ many-body perturbation theory in the GW approximation to calculate the QP wave…
Ultrafast irradiation of correlated electronic systems triggers complex dynamics involving quasi-particle excitations, doublons, charge carriers, and spin fluctuations. To describe these effects, we develop an efficient non-equilibrium…
First principles calculations based on many-electron perturbation theory methods, such as the \textit{ab initio} GW and GW plus Bethe-Salpeter equation (GW-BSE) approach, are reliable ways to predict quasiparticle and optical properties of…
We present a joint implementation of dynamical-mean-field theory (DMFT) with the pseudopotential plane-wave approach, via Wannier functions, for the determination of the electronic properties of strongly correlated materials. The scheme…
Screened spherical wave (SSW) of the Hankel function features the complete, minimal and short-ranged basis set, presenting a compact representation for electronic systems. In this work, we report the implementation of full-potential (FP)…
The GW approximation is widely used for reliable and accurate modeling of single-particle excitations. It also serves as a starting point for many theoretical methods, such as its use in the Bethe-Salpeter equation (BSE) and dynamical…
In the Projector Augmented Wave (PAW) method, a local potential, basis functions, and projector functions form an All-Electron (AE) basis for valence wave functions in the application of Density Functional Theory (DFT). The construction of…