Related papers: Fully Self-Consistent Finite-Temperature $GW$ in G…
Employing the self-consistent Green's function approach, we studied the temperature dependence of the spin-wave stiffness in diluted magnetic semiconductors. Note that the Green's function approach includes the spatial and temperature…
We present an algorithm for solving the self-consistency equations of the dynamical mean-field theory (DMFT) with high precision and efficiency at low temperatures. In each DMFT iteration, the impurity problem is mapped to an auxiliary…
We present an infinite Grassmann time-evolving matrix product operator method for quantum impurity problems, which directly works in the steady state. The method embraces the well-established infinite matrix product state algorithms with…
We present a new, all-electron implementation of the GW approximation and apply it to wurtzite ZnO. Eigenfunctions computed in the local-density approximation (LDA) by the full-potential linearized augmented-plane-wave (LAPW) or the…
The fully self-consistent GW approximation is an established method for electronic structure calculations. Its most serious deficiency is known to be an incorrect prediction of the dielectric response. In this work we examine the GW…
We release an open-source finite-difference toolkit for computing temperature fields in continuous-wave (CW) second-harmonic generation (SHG) using potassium titanyl phosphate (KTP) crystals under Gaussian end-pumping. The toolkit includes…
A systematic study of the microscopic and thermodynamical properties of pure neutron matter at finite temperature within the Self-Consistent Green's Function approach is performed. The model dependence of these results is analyzed by both…
We present a numerically exact approach for evaluating vibrationally resolved electronic spectra at finite temperatures using the coherence thermofield dynamics. In this method, which avoids implementing an algorithm for solving the von…
Using seven semiconductors/insulators with band gaps covering the range from 1 eV to 10 eV we systematically explore the performance of two different variants of self-consistency associated with famous Hedin's system of equations: the full…
The cumulant expansion of the Green's function is a computationally efficient beyond-$GW$ approach renowned for its significant enhancement of satellite features in materials. In contrast to the ubiquitous $GW$ approximation of many-body…
We describe an all-electron $G_0W_0$ implementation for periodic systems with $k$-point sampling implemented in a crystalline Gaussian basis. Our full-frequency $G_0W_0$ method relies on efficient Gaussian density fitting integrals and…
Ab initio Green-Kubo (aiGK) simulations of heat transport in solids allow for assessing lattice thermal conductivity in anharmonic or complex materials from first principles. In this work, we present a detailed account of their practical…
This paper presents heavily grad-div and pressure jump stabilised, equal- and mixed-order discontinuous Galerkin finite element methods for non-isothermal incompressible flows based on the Oberbeck-Boussinesq approximation. In this…
Using a novel self-consistent implementation of Hedin's GW perturbation theory we calculate space and energy dependent self-energy for a number of materials. We find it to be local in real space and rapidly convergent on second-- to third--…
The $GW$-Bethe-Salpeter Equation (BSE) method is promising for calculating the low-lying excited states of molecular systems. So far, it has only been applied to rather small molecules, and in the commonly implemented diagonal…
Inspired by Grimme's simplified Tamm-Dancoff density functional theory approach [S. Grimme, J. Chem. Phys. \textbf{138}, 244104 (2013)], we describe a simplified approach to excited state calculations within the GW approximation to the…
The vertex function ($\Gamma$) within the Green's function formalism encapsulates information about all higher-order electron-electron interaction beyond those mediated by density fluctuations. Herein, we present an efficient approach that…
We present a tight-binding based GW approach for the calculation of quasiparticle energy levels in confined systems such as molecules. Key quantities in the GW formalism like the microscopic dielectric function or the screened Coulomb…
A novel method, the Gaussian Integral Method (GIM), is presented for calculating void fractions in Computational Fluid Dynamics-Discrete Element Method (CFD-DEM) simulations. GIM is versatile and applicable to various grid types, including…
We apply the renormalized singles with correlation (RSc) Green's function in the $GW$ approximation to calculate accurate quasiparticle (QP) energies and orbitals. The RSc Green's function includes all orders of singles contributions from…