Related papers: Maximally-localized Wannier functions for GW quasi…
Several widely used methods for the calculation of band structures and photo emission spectra, such as the GW approximation, rely on Many-Body Perturbation Theory. They can be obtained by iterating a set of functional differential equations…
In this work, the nonlinear optical response, and in particular, the high harmonic generation of semiconductors is addressed by using the Wannier gauge. One of the main problems in the time evolution of the Semiconductor Bloch equations…
In this paper we consider Wannier functions of quasi-periodic g-gap ($g\geq 1$) potentials and investigate their main properties. In particular, we discuss the problem of averaging underlying the definition of Wannier functions for both…
Over the last two decades, following the early developments on maximally localized Wannier functions, an ecosystem of electronic-structure simulation techniques and software packages leveraging the Wannier representation has flourished.…
We present an approach to calculate the electronic structure for a range of materials using the quasiparticle self-consistent GW method with vertex corrections included in the screened Coulomb interaction W. This is achieved by solving the…
In this paper we present an approach aimed at performing many-body calculations of Born-effective charges of crystalline insulators, by including the electron-correlation effects. The scheme is implemented entirely in the real space, using…
Using quasiparticle self-consistent $GW$ calculations, we re-examined the electronic structure of Sr$_2$RuO$_4$ and SrRuO$_3$. Our calculations show that the correlation effects beyond the conventional LDA (local density approximation) and…
A versatile method for combining density functional theory (DFT) in the local density approximation (LDA) with dynamical mean-field theory (DMFT) is presented. Starting from a general basis-independent formulation, we use Wannier functions…
We have recently implemented a new version of the quasiparticle self-consistent GW (QSGW) method in the ecalj package released at http://github.com/tkotani/ecalj. Since the new version of the ecalj is numerically stable and accurate…
Brillouin-Wigner (BW) perturbation theory is developed for both ground and excited states of open-shell nuclei. We show that with optimal partitioning of the many-body Hamiltonian proposed earlier by the authors [Z. Li and N. Smirnova,…
The structural properties and the band structures of the charge-transfer insulating oxides SrO, MgO and SrTiO3 are computed both within density functional theory in the local density approximation (LDA) and in the Hedin's GW scheme for…
The construction of optimally localized Wannier functions (and Wannier functions in general) for a Chern insulator has been considered to be impossible owing to the fact that the second moment of such functions is generally infinite. In…
We introduce an alternative route to quasiparticle self-consistent $GW$ calculations ($\mathrm{qs}GW$) on the basis of a Joint Approximate Diagonalization of the one-body $GW$ Green's functions $G(\varepsilon_n^{QP})$ taken at the input…
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 obtain the quasiparticle band structure of ABA and ABC-stacked graphene trilayers through ab initio density functional theory (DFT) and many-body quasiparticle calculations within the GW approximation. To interpret our results, we fit…
We present a semi-automated method for obtaining an initial estimate of Wannier functions, designed to facilitate the construction of Wannier functions for describing low-energy effective models of solids, particularly those relevant to…
The band structure of $\beta$-LiGaO$_2$ is calculated using the quasiparticle self-consistent QS$G\hat W$ method where the screened Coulomb interaction $\hat W$ is evaluated including electron-hole interaction ladder diagrams and $G$ is the…
Localized Wannier functions provide an efficient and intuitive means by which to compute dielectric properties from first principles. They are most commonly constructed in a post-processing step, following total-energy minimization.…
We report unphysical irregularities and discontinuities in some key experimentally-measurable quantities computed within the GW approximation of many-body perturbation theory applied to molecular systems. In particular, we show that the…
Convergence aspects of nuclear many-body perturbation theory for ground states of closed-shell nuclei are explored using a Brillouin-Wigner formulation with a new vertex function enabling high-order calculations. A general formalism for…