Related papers: Fully Self-Consistent Finite-Temperature $GW$ in G…
We solve the in-medium T-matrix equation at finite temperature including the off-shell propagation of nucleons. In this way a self-consistent spectral function for the nucleons is obtained. The results are compared to a calculation using…
This work is concerned with the construction of Gaussian Beam (GB) solutions for the numerical approximation of wave equations, semi-discretized in space by finite difference schemes. GB are high-frequency solutions whose propagation can be…
We present the formalism and implementation of quasi-particle self-consistent GW (qsGW) and eigenvalue only quasi-particle self-consistent GW (evGW) adapted to standard quantum chemistry packages. Our implementation is benchmarked against…
The many-body perturbation theory within the $GW$ approximation is a widely used method for describing the electronic band structures in real materials. Its application to large-scale systems is, however, impeded by its high computational…
The second-order Matsubara Green's function method (GF2) is a robust temperature dependent quantum chemistry approach, extending beyond the random-phase approximation. However, till now the scope of GF2 applications was quite limited as…
We present a many-body $GW$ formalism for quantum subsystems embedded in discrete polarizable environments containing up to several hundred thousand atoms described at a fully ab initio random phase approximation level. Our approach is…
We review the formalisms of the self-consistent GW approximation to many-body perturbation theory and of the generation of optimally-localized Wannier functions from groups of energy bands. We show that the quasiparticle Bloch wave…
Among Heusler compounds, the ones being magnetic semiconductors (also known as spin-filter materials) are widely studied as they offer novel functionalities in spintronic/magnetoelectronic devices. The spin-gapless semiconductors are a…
We propose a computational scheme for the ab initio calculation of Wannier functions (WFs) for correlated electronic materials. The full-orbital Hamiltonian H is projected into the WF subspace defined by the physically most relevant…
We introduce the $\Sigma^{\text{BSE}}@L^{\text{BSE}}$ self-energy in the quasi-particle self-consistent $GW$ (qs$GW$) framework (qs$\Sigma^{\text{BSE}}@L^{\text{BSE}}$). Here, $L$ is the two-particle response function which we calculate by…
This paper introduces an auto-stabilized weak Galerkin (WG) finite element method for elasticity interface problems on general polygonal and polyhedral meshes, without requiring convexity constraints. The method utilizes bubble functions as…
Within the framework of the full potential projector-augmented wave methodology, we present a promising low-scaling $GW$ implementation. It allows for quasiparticle calculations with a scaling that is cubic in the system size and linear in…
A simple conformal quantum mechanics model of a d-component variable is proposed, which exactly reproduces the retarded Green functions and conformal weights of conformally coupled scalar fields in de Sitter spacetime seen by a static patch…
The good performance of the GW approximation for band-structure calculations in solids was long taken as a sign that the sum of self-energy diagrams is converged and that all omitted terms are small. However, with modern computational…
We apply the rotation-invariant Green's function method to study the finite-temperature properties of a $S{=}1/2$ sawtooth-chain (also called $\Delta$-chain) antiferromagnetic Heisenberg model at the fully frustrated point when the exchange…
The $GW$ method for calculating quasi-particle energies of solids commonly begin from a DFT Hamiltonian and Kohn-Sham orbitals in a plane wave basis. Screening of the coulomb interaction is implemented using the inverse dielectric function…
Embedding theories became important approaches used for accurate calculations of both molecules and solids. In these theories, a small chosen subset of orbitals is treated with an accurate method, called an impurity solver, capable of…
$GW$ is an accurate method for computing electron addition and removal energies of molecules and solids. In a conventional $GW$ implementation, however, its computational cost is $O(N^4)$ in the system size $N$, which prohibits its…
The Gibbons-Werner (GW) method provides a geometric framework for calculating the deflection angle of particles in curved spacetimes, and numerous extensions based on the original version have been developed in recent years to expand its…
We investigate thermodynamics of hadrons using the Gaussian functional method (GFM) at finite temperature. Since the interaction among mesons is very large, we take into account fluctuations of mesons around their mean field values using…