The GW Compendium: A Practical Guide to Theoretical Photoemission Spectroscopy
The GW approximation in electronic structure theory has become a widespread tool for
predicting electronic excitations in chemical compounds and materials. In the realm of …
predicting electronic excitations in chemical compounds and materials. In the realm of …
Exciting: a full-potential all-electron package implementing density-functional theory and many-body perturbation theory
A Gulans, S Kontur, C Meisenbichler… - Journal of Physics …, 2014 - iopscience.iop.org
Linearized augmented planewave methods are known as the most precise numerical
schemes for solving the Kohn–Sham equations of density-functional theory (DFT). In this …
schemes for solving the Kohn–Sham equations of density-functional theory (DFT). In this …
Resolution-of-identity approach to Hartree–Fock, hybrid density functionals, RPA, MP2 and GW with numeric atom-centered orbital basis functions
The efficient implementation of electronic structure methods is essential for first principles
modeling of molecules and solids. We present here a particularly efficient common …
modeling of molecules and solids. We present here a particularly efficient common …
Large scale GW calculations
We present GW calculations of molecules, ordered and disordered solids and interfaces,
which employ an efficient contour deformation technique for frequency integration and do …
which employ an efficient contour deformation technique for frequency integration and do …
Consistent set of band parameters for the group-III nitrides AlN, GaN, and InN
We have derived consistent sets of band parameters (band gaps, crystal field splittings,
band-gap deformation potentials, effective masses, and Luttinger and EP parameters) for …
band-gap deformation potentials, effective masses, and Luttinger and EP parameters) for …
Auger recombination rates in nitrides from first principles
We report Auger recombination rates for wurtzite InGaN calculated from first-principles
density-functional and many-body-perturbation theory. Two different mechanisms are …
density-functional and many-body-perturbation theory. Two different mechanisms are …
Quasiparticle GW calculations for solids, molecules, and two-dimensional materials
F Hüser, T Olsen, KS Thygesen - Physical Review B—Condensed Matter and …, 2013 - APS
We present a plane-wave implementation of the G 0 W 0 approximation within the projector
augmented wave method code gpaw. The computed band gaps of ten bulk semiconductors …
augmented wave method code gpaw. The computed band gaps of ten bulk semiconductors …
Efficient implementation of the approximation within the all-electron FLAPW method
C Friedrich, S Blügel, A Schindlmayr - Physical Review B—Condensed Matter …, 2010 - APS
We present an implementation of the GW approximation for the electronic self-energy within
the full-potential linearized augmented-plane-wave (FLAPW) method. The algorithm uses an …
the full-potential linearized augmented-plane-wave (FLAPW) method. The algorithm uses an …
Defect Formation Energies without the Band-Gap Problem: Combining Density-Functional Theory and the Approach for the Silicon Self-Interstitial
We present an improved method to calculate defect formation energies that overcomes the
band-gap problem of Kohn-Sham density-functional theory (DFT) and reduces the self …
band-gap problem of Kohn-Sham density-functional theory (DFT) and reduces the self …
First-Principles Optical Spectra for Centers in MgO
The study of the oxygen vacancy (F center) in MgO has been aggravated by the fact that the
positively charged and the neutral vacancy (F+ and F 0, respectively) absorb at practically …
positively charged and the neutral vacancy (F+ and F 0, respectively) absorb at practically …