Related papers: Relativistic fully self-consistent $GW$ for molecu…
We discussed exact solutions of the Schroedinger equation for a two-dimensional parabolic confinement potential in a homogeneous external magnetic field. It turns out that the two-electron system is exactly solvable in the sense, that the…
The open-shell reference relativistic equation-of-motion coupled-cluster method within its four-component description is successfully implemented with the consideration of single- and double- excitation approximation. The one-body and…
The electronic band structure of SrTiO$_3$ is investigated in the all-electron QS$GW$ approximation. Unlike previous pseudopotential based QS$GW$ or single-shot $G_0W_0$ calculations, the gap is found to be significantly overestimated…
Excited-state calculations, notably for quasiparticle band structures, are nowadays routinely performed within the GW approximation for the electronic self-energy. Nevertheless, certain numerical approximations and simplifications are still…
We present a model of a coupled bosonic atom-molecule system, using the recently developed c-field methods as the basis in our formalism. We derive expressions for the s-wave scattering length and binding energy within this formalism, and…
This paper presents a simplified weak Galerkin (WG) finite element method for solving biharmonic equations avoiding the use of traditional stabilizers. The proposed WG method supports both convex and non-convex polytopal elements in finite…
Using the method of the "exact discretization" of the Schr\"odinger equation, we propose a particular discretized version of the N=2 Supersymmetric Quantum Mechanics. After defining the corresponding shape invariance condition, we show that…
We report computations of the vertical ionization potentials within the $GW$ approximation of the near-complete series of first-row transition metal (V-Cu) aqua ions in their most common oxidation states, i.e. V$^{3+}$, Cr$^{3+}$,…
We present an approach to calculate the optical absorption spectra that combines the quasiparticle self-consistent GW method [Phys. Rev. B, 76 165106 (2007)] for the electronic structure with the solution of the ladder approximation to the…
The $GW$ method is widely used for calculating the electronic band structure of materials. The high computational cost of $GW$ algorithms prohibits their application to many systems of interest. We present a periodic, low-scaling and highly…
We report the implementation of 4-component spinor relativistic equation-of-motion coupledcluster method within the single- and double- excitation approximation to calculate ionization potential (EOM-CCSD) of molecules. We have applied this…
Nuclear collisions at high energies produce a gluon field that can be described using the Colour Glass Condensate (CGC) effective theory at proper times $\tau \lesssim 1$ fm/c. The theory can be used to calculate the gluon energy-momentum…
We present GW calculations of molecules, ordered and disordered solids and interfaces, which employ an efficient contour deformation technique for frequency integration, and do not require the explicit evaluation of virtual electronic…
Newly developed coupled-cluster (CC) methods enable simulations of ionization potentials and spectral functions of molecular systems in a wide range of energy scales ranging from core-binding to valence. This paper discusses results…
This paper introduces a numerical scheme for time harmonic Maxwell's equations by using weak Galerkin (WG) finite element methods. The WG finite element method is based on two operators: discrete weak curl and discrete weak gradient, with…
We introduce stochastic GW with the orthogonalized projector augmented-wave method (OPAW-sGW). This implementation enables accurate quasiparticle band gaps on significantly coarser real-space grids than norm-conserving pseudopotential sGW…
Upcoming gravitational wave (GW) detectors might detect a stochastic background of GWs potentially arising from many possible sources, including bubble collisions from a strongly first-order electroweak phase transition. We investigate…
The GW method is a many-body electronic structure technique capable of generating accurate quasiparticle properties for realistic systems spanning physics, chemistry, and materials science. Despite its power, GW is not routinely applied to…
We give a detailed presentation of our recent scheme to include correlation effects in molecular transport calculations using the GW approximation within the non-equilibrium Keldysh formalism. We restrict the GW self-energy to the central…
The dependence of ab initio many-body perturbation theory within the $GW$ approximation on the eigensystem used in calculating quasiparticle corrections limits this method's predictive power. Here, we investigate the accuracy of the…