Related papers: All-electron self-consistent GW approximation: App…
We use the many techniques of alloy theory to study antiferromagnetic NiO, considered as an alloy of spin-up and spin-down Ni atoms. The questions are: the true antiferromagnetic ground state and the possibility of obtaining ferrimagnetic…
Full charge self-consistence (CSC) over the electron density has been implemented into the local density approximation plus dynamical mean-field theory (LDA+DMFT) scheme based on a full-potential linear muffin-tin orbital method (FP-LMTO).…
We apply the quasiparticle self-consistent GW method (QSGW) to slab models of ionic materials, LiF, KF, NaCl, MgO, and CaO, under electric field. Then we obtain the optical dielectric constants E(Slab) from the differences of the slopes of…
We present an approach for self-consistent calculations of the many-body Green function in transition metals. The distinguishing feature of our approach is the use of the one-site approximation and the self-consistent quasiparticle wave…
First-principles descriptions of correlated quantum materials require a simultaneous treatment of strong local many-body effects and nonlocal dynamical screening. We present an efficient fully self-consistent implementation of $GW$+EDMFT…
Novel results for the self-consistent single-particle spectral function and self-energy are presented for non-degenerate one-component Coulomb systems at various densities and temperatures. The GW^0-method for the dynamical self-energy is…
A first-principles computational study is presented of various phases of LiAlO$_2$.The $\beta$ and $\gamma$ tetrahedral phases are found to be very close in energy with the $\gamma$ phase having the lowest energy. The octahedral $\alpha$…
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…
We combine the single site dynamical mean field theory (DMFT) with the non-local GW method. This is done fully self-consistently and we apply our formalism to a one-band Hubbard model. Eventually at self-consistency the full self-energy and…
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…
We present results for the electronic structure of plutonium by using a recently developed quasiparticle self-consistent $GW$ method (\qsgw). We consider a paramagnetic solution without spin-orbit interaction as a function of volume for the…
We report an all-electron, atomic orbital (AO) based, two-component (2C) implementation of the $GW$ approximation (GWA) for closed-shell molecules. Our algorithm is based on the space-time formulation of the GWA and uses analytical…
We perform $GW$ calculations on atoms and diatomic molecules at different levels of self-consistency and investigate the effects of self-consistency on total energies, ionization potentials and on particle number conservation. We further…
The GW approximation is widely used for reliable and accurate modeling of single-particle excitations. It also serves as a starting point for many theoretical methods, such as its use in the Bethe-Salpeter equation (BSE) and dynamical…
The QS$GW$ method is used to study the electronic band structure, optical dielectric function, and exchange interactions in chalcopyrite, $I\bar{4}2d$, structure MnGeP$_2$. The material is found to be an antiferromagnetic semiconductor with…
We present an implementation of the $GW$ space-time approach that allows cubic-scaling all-electron calculations with standard Gaussian basis sets without exploiting any localization nor sparsity considerations. The independent-electron…
Half-metallic Heusler compounds are of significant interest for spintronics. For device fabrication, compounds that can be epitaxially grown on III-V semiconductors are particularly attractive. We present a first-principles investigation of…
Antiferromagnetic spintronics is an on-going growing field of research. Employing both standard density functional theory and the $GW$ approximation within the framework of the FLAPW method, we study the electronic and magnetic properties…
We present an efficient and accurate method for calculating electronic structure and related properties of random alloys with a proper treatment of local environment effects. The method is a generalization of the locally self-consistent…
The electronic spectrum, energy gap and local magnetic moment of paramagnetic NiO are computed by using the local density approximation plus dynamical mean-field theory (LDA+DMFT). To this end the noninteracting Hamiltonian obtained within…