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Combining wave function methods with density functional theory for excited states
We review state-of-the-art electronic structure methods based both on wave function theory
(WFT) and density functional theory (DFT). Strengths and limitations of both the wave …
(WFT) and density functional theory (DFT). Strengths and limitations of both the wave …
Electronic excitations: density-functional versus many-body Green's-function approaches
Electronic excitations lie at the origin of most of the commonly measured spectra. However,
the first-principles computation of excited states requires a larger effort than ground-state …
the first-principles computation of excited states requires a larger effort than ground-state …
GW100: Benchmarking G0W0 for Molecular Systems
We present the GW 100 set. GW 100 is a benchmark set of the ionization potentials and
electron affinities of 100 molecules computed with the GW method using three independent …
electron affinities of 100 molecules computed with the GW method using three independent …
ABINIT: First-principles approach to material and nanosystem properties
ABINIT [http://www. abinit. org] allows one to study, from first-principles, systems made of
electrons and nuclei (eg periodic solids, molecules, nanostructures, etc.), on the basis of …
electrons and nuclei (eg periodic solids, molecules, nanostructures, etc.), on the basis of …
Electronic structure calculations with dynamical mean-field theory
A review of the basic ideas and techniques of the spectral density-functional theory is
presented. This method is currently used for electronic structure calculations of strongly …
presented. This method is currently used for electronic structure calculations of strongly …
Quasiparticle energies and band gaps in graphene nanoribbons
We present calculations of the quasiparticle energies and band gaps of graphene
nanoribbons (GNRs) carried out using a first-principles many-electron Green's function …
nanoribbons (GNRs) carried out using a first-principles many-electron Green's function …
Implementation and performance of the frequency-dependent method within the PAW framework
Algorithmic details and results of fully frequency-dependent G 0 W 0 calculations are
presented. The implementation relies on the spectral representation of the involved matrices …
presented. The implementation relies on the spectral representation of the involved matrices …
First-principles study of intrinsic point defects in ZnO: Role of band structure, volume relaxation, and finite-size effects
Density-functional theory (DFT) calculations of intrinsic point defect properties in zinc oxide
were performed in order to remedy the influence of finite-size effects and the improper …
were performed in order to remedy the influence of finite-size effects and the improper …
Huge excitonic effects in layered hexagonal boron nitride
The all-electron GW approximation energy band gap of bulk hexagonal boron nitride is
shown to be of indirect type. The resulting computed in-plane polarized optical spectrum …
shown to be of indirect type. The resulting computed in-plane polarized optical spectrum …
X-ray absorption near-edge structure calculations with the pseudopotentials: Application to the K edge in diamond and -quartz
We present a reciprocal-space pseudopotential scheme for calculating x-ray absorption
near-edge structure (XANES) spectra. The scheme incorporates a recursive method to …
near-edge structure (XANES) spectra. The scheme incorporates a recursive method to …