Related papers: All-electron self-consistent GW approximation: App…
In some newly discovered materials the ratio of phonon to electron energies is no longer small. We have investigated the basement of the recently proposed gauge-invariant self-consistent method and found conditions of its applicability.
We explore the electronic structure of paramagnetic CrSBr by comparative first principles calculations and angle-resolved photoemission spectroscopy. We theoretically approximate the paramagnetic phase using a supercell hosting spin…
Using the simple (symmetric) Hubbard dimer, we analyze some important features of the $GW$ approximation. We show that the problem of the existence of multiple quasiparticle solutions in the (perturbative) one-shot $GW$ method and its…
The electronic structure of the zincblende $\beta$-HgS is not well understood. Previous first-principles calculations using fully-relativistic density functional theory and many-body perturbation theory in the fully-relativistic $GW$…
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…
To obtain accurate independent-particle descriptions for ferromagnetic two-dimensional van der Waals materials, we apply the quasiparticle self-consistent $GW$ (QSGW) method to VI$_3$, CrI$_3$, CrGeTe$_3$, and Fe$_3$GeTe$_2$. QSGW provides…
The rapid progress of electron spin resonance scanning tunneling microscopy experiments has enabled the manipulation of individual adsorbate spin states physisorbed on ultrathin oxide layers supported on metal substrates. Electron resonance…
Motivated by the puzzling report of the observation of a ferromagnetic insulating state in LaMnO$_3$/SrTiO$_3$ heterostructures, we calculate the electronic and magnetic state of LaMnO$_3$, coherently matched to a SrTiO$_3$ square substrate…
The multi-tier $GW$+EDMFT scheme is an ab-initio method for calculating the electronic structure of correlated materials. While the approach is free from ad-hoc parameters, it requires a selection of appropriate energy windows for…
We describe the ground- and excited-state electronic structure of bulk MnO and NiO, two prototypical correlated electron materials, using coupled cluster theory with single and double excitations (CCSD). As a corollary, this work also…
The self-consistent Thomas-Fermi approximation is an essential method for studying the non-uniform nuclear matter with relativistic mean-field theory. In this method, the nucleon distribution in the Wigner-Seitz cell is obtained…
We present the results of calculations for Pu and Am performed using an implementation of self-consistent relativistic GW method. The key feature of our scheme is to evaluate polarizability and self-energy in real space and Matsubara's…
We present an ab initio, self consistent density functional theory (DFT) description of ground state electronic and related properties of hexagonal boron nitride (hex-BN). We used a local density approximation (LDA) potential and the linear…
We derive a general form of eigenvalue self-consistency for $GW_{0}$ in the time domain and use it to obtain a simplified postprocessing eigenvalue self-consistency, which we label $\bar{\Delta}GW_{0}$. The method costs the same as a…
In the search for new renewable energy to replace fossil fuels, Hydrogen is one of the most promising candidates for clean energy production. But cheap Hydrogen separation and storage is still a big challenge. Photoelectrochemical devices…
The experimental valence band photoemission spectrum of semiconductors exhibits multiple satellites that cannot be described by the GW approximation for the self-energy in the framework of many-body perturbation theory. Taking silicon as a…
In this paper, we study the Schr\"{o}dinger equation in the semiclassical regime and with multiscale potential function. We develop the so-called constraint energy minimization generalized multiscale finite element method (CEM-GMsFEM), in…
We present a detailed comparison between ONETEP, our linear-scaling density functional method, and the conventional pseudopotential plane wave approach in order to demonstrate its high accuracy. Further comparison with all-electron…
We develop a formalism to calculate the quasi-particle energy within the GW many-body perturbation correction to the density functional theory (DFT). The occupied and virtual orbitals of the Kohn-Sham (KS) Hamiltonian are replaced by…
A quasiparticle band structure of a single layer 2H-NbSe$_2$ is reported by using first-principles $GW$ calculation. We show that a self-energy correction increases the width of a partially occupied band and alters its Fermi surface shape…