Related papers: All-electron GW calculation based on the LAPW meth…
The method based on fast Fourier transforms proposed by G. Rom\'an-P\'erez and J. M. Soler [Phys. Rev. Lett. 103, 096102 (2009)], which allows for a computationally fast implementation of the nonlocal van der Waals (vdW) functionals, has…
A computational study of the electronic structure and magnetic properties of Gd-pnictides is reported. The calculations were performed using a full-potential linear muffin-tin orbital (LMTO) method within the so-called LSDA+U approach,…
We describe the following new features which significantly enhance the power of the recently developed real-space imaginary-time GW scheme (Rieger et al., Comp. Phys. Commun. 117, 211 (1999)) for the calculation of self-energies and related…
The electron self-energy of the t1u states in A3C60 (A=K, Rb) is calculated using the so-called GW approximation. The calculation is performed within a model which considers the t1u charge carrier plasmon at 0.5 eV and takes into account…
The full potential all electron linearized augmented plane wave plus local orbitals (FP-LAPW + lo) method, as implemented in the suite of software WIEN2K, has been used to systematically investigate the structural, electronic, and magnetic…
We present a theory and a calculation scheme of structural optimization at finite temperatures within the quasiharmonic approximation (QHA). The theory is based on an efficient scheme of updating the interatomic force constants with the…
Electron-phonon interactions are of great importance to a variety of physical phenomena, and their accurate description is an important goal for first-principles calculations. Isolated examples of materials and molecular systems have…
Hybrid functionals and empirical correction schemes are compared to conventional semi-local density functional theory (DFT) calculations in order to assess the predictive power of these methods concerning the formation energy and the charge…
The $GW$ approximation to many-body perturbation theory is a reliable tool for describing charged electronic excitations, and it has been successfully applied to a wide range of extended systems for several decades using a plane-wave basis.…
The question of spatial locality of electronic correlations beyond GW approximation is one of the central issues of the famous combination of GW and dynamical mean field theory, GW+DMFT. In this work, the above question is addressed…
Calculations of the two-loop electron self-energy for the $n = 1$ and $n = 2$ states of hydrogen-like ions are reported, performed to all orders in the nuclear binding strength parameter $Z\alpha$ (where $Z$ is the nuclear charge number and…
A local-orbital based ab initio approach to obtain the Green function for large heterogeneous systems is developed. First a Green function formalism is introduced based on exact diagonalization. Then the self energy is constructed from an…
Calculations of ground-state and excited-state properties of materials have been one of the major goals of condensed matter physics. Ground-state properties of solids have been extensively investigated for several decades within the…
A direct orbital optimization method is presented for density functional calculations of excited electronic states using either a real space grid or a plane wave basis set. The method is variational, provides atomic forces in the excited…
Results are presented of a fully ab-initio calculation of impact ionization rates in GaAs within the density functional theory framework, using a screened-exchange formalism and the highly precise all-electron full-potential linearized…
With the aim to get an insight in the origin of differences in the earlier reported calculation results for KNbO3 and to test the recently proposed implementation of the FP-LMTO method by Methfessel and van Schilfgaarde, we perform a…
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…
The structural and electronic properties of cubic GaN are studied within the local density approximation by the full-potential linear muffin-tin orbitals method. The Ga $3d$ electrons are treated as band states, and no shape approximation…
We studied the band gap of {\beta}-PtO2 using first-principles calculations based on density functional theory (DFT). The results are obtained within the framework of generalized gradient approximation (GGA), GGA+U, GW and the hybrid…
Within a systematic approach based on nonrelativistic quantum electrodynamics (NRQED), we derive the one-loop self-energy correction of order alpha (Zalpha)^4 to the bound-electron g factor. In combination with numerical data, this analytic…