Related papers: Dynamical CPA and Tight-Binding LMTO Approach to C…
In this report we present a systematic study of the magnonic modes in the disordered Fe$_{0.5}$Co$_{0.5}$ alloy based on the Heisenberg Hamiltonian using two complementary approaches. In order to account for substitutional disorder, on the…
A new perturbational approach to spectral and thermal properties of strongly correlated electron systems is presented: The Anderson model is reexamined for $U\to\infty$\,, and it is shown that an expansion of Green's functions with respect…
An 18-level argon collisional radiative model (CRM) suitable for low pressure was established. The model can be solved by combining the optical emission spectroscopy (OES) with Langmuir probe calibration. In the capacitively coupled plasmas…
In this study we report the results of study of novel ternary $Np_2PtGa_3$ compound. The x-ray-powder diffraction analysis reveals that the compound crystallizes in the orthorhombic CeCu$_2$-type crystal structure (space group Imma) with…
Warm dense matter is one of the most active frontiers in plasma physics due to its relevance for dense astrophysical objects as well as for novel laboratory experiments in which matter is being strongly compressed e.g. by high-power lasers.…
Except for small molecules, it is impossible to solve many electrons systems without imposing severe approximations. If the configuration interaction approaches (CI) or Coupled Clusters techniques \cite{FuldeBook} are applicable for…
A combination of density functional theory in its local density approximation (LDA) with k- and $\omega $ dependent self-energy found from fluctuational-exchange-type random phase approximation (FLEX-RPA) is utilized here to study…
We have calculated ground state properties and excitation spectra for Ce metal with the {\it ab initio} computational scheme combining local density approximation and dynamical mean-field theory (LDA+DMFT). We considered all electronic…
In the derivation of low-energy effective models for solids targeting the bands near the Fermi level, the constrained random phase approximation (cRPA) has become an appreciated tool to compute the effective interactions. The Wick-ordered…
Employing the closed-time path 2PI effective action (CTP 2PI EA) approach, we study the response of an open interacting electronic system to time-dependent external electromagnetic fields. We show that the 2PI EA provides a systematic way…
We propose a theoretical/computational protocol based on the use of the Ground State (GS) Path Integral (PI) Quantum Monte Carlo (QMC) for the calculation of the kinetic and Coulomb energy density for a system of $N$ interacting electrons…
We have studied the body-centered cubic (bcc), face-centered cubic (fcc) and hexagonal close-packed (hcp) phases of Fe alloyed with 25 at. % of Ni at Earth's core conditions using an ab initio local density approximation + dynamical…
Strong electron-electron interactions are known to significantly modify the electron-phonon coupling relative to the predictions of density functional theory, but this effect is challenging to calculate with realistic theories of strongly…
The electron temperature dependent electron density of states, Fermi-Dirac distribution, and electron-phonon spectral function are computed as prerequisites before achieving effective electron-phonon coupling factor. The obtained coupling…
We present the itinerant coherent-potential approximation(ICPA), an analytic, translationally invariant and tractable form of augmented-space-based, multiple-scattering theory in a single-site approximation for harmonic phonons in realistic…
Dynamical quantum-cluster approaches, such as different cluster extensions of the dynamical mean-field theory (cluster DMFT) or the variational cluster approximation (VCA), combined with efficient cluster solvers, such as the quantum…
Finite-temperature DFT has become of topical interest, partly due to the increasing ability to create novel states of warm-correlated matter (WCM). Subclasses of WCM are Warm-dense matter (WDM), ultra-fast matter (UFM), and high-energy…
In wavefunction-based $\textit{ab-initio}$ quantum mechanical calculations, achieving absolute convergence with respect to the one-electron basis set is a long-standing challenge. In this work, using the random phase approximation (RPA)…
The Korringa-Kohn-Rostoker method with the coherent potental approximation (KKR-CPA) is applied to study the first superconducting high entropy alloy (HEA) Ta34Nb33Hf8Zr14Ti11 (discovered in 2014 with Tc = 7.3 K), focusing on estimations of…
By applying the closed-time-path Green function formalism to the chiral dynamical model based on an effective Lagrangian of chiral quarks with the nonlinear-realized meson fields as bosonized auxiliary fields, we then arrive at a chiral…