Focussing on spectroscopic aspects of semiconductors and insulators we will illustrate how quasiparticle energy calculations in the G0W0 approximation can be successfully combined with density-functional theory calculations in the exact-exchange optimised effective potential approach (OEPx) to achieve a first principles description of the electronic structure that overcomes the limitations of local or gradiant corrected DFT functionals (LDA and GGA)
Kohn–Sham density functional theory is the most widely used method for electronic structure calculat...
In this thesis we describe the extension and implementation of the Sternheimer- GW method to a first...
We propose a scheme to obtain a system-dependent fraction of exact exchange (α) within the framework...
Focussing on spectroscopic aspects of semiconductors and insulators we will illustrate how quasipart...
We use fully self-consistent GW calculations on diamond and silicon carbide to reparametrize the Hey...
Band structure calculations based on density functional theory (DFT) with local or gradient-correcte...
Recent advances in computational physics and chemistry have lead to greater understanding and predic...
By calculating an exchange-correlation potential from the self-energy operator, we show that interpr...
DFT is a method that deals eciently with the ground state any-electron problem. It replaces the solu...
25 p., 9 figurasExact-exchange self-consistent calculations of the Kohn-Sham potential, surface ener...
We show how the density-functional theory (DFT) exchange-correlation potential Vxc(r) of a semicondu...
The screened exchange (sX) hybrid functional can give good band structures for simple sp bonded semi...
We present an improved method to calculate defect formation energies that overcomes the band-gap pro...
In this thesis, we extended the applicability of the full-potential linearized augmented-plane-wave ...
Kohn-Sham density functional theory (DFT) is a popular method used to investigate the properties of ...
Kohn–Sham density functional theory is the most widely used method for electronic structure calculat...
In this thesis we describe the extension and implementation of the Sternheimer- GW method to a first...
We propose a scheme to obtain a system-dependent fraction of exact exchange (α) within the framework...
Focussing on spectroscopic aspects of semiconductors and insulators we will illustrate how quasipart...
We use fully self-consistent GW calculations on diamond and silicon carbide to reparametrize the Hey...
Band structure calculations based on density functional theory (DFT) with local or gradient-correcte...
Recent advances in computational physics and chemistry have lead to greater understanding and predic...
By calculating an exchange-correlation potential from the self-energy operator, we show that interpr...
DFT is a method that deals eciently with the ground state any-electron problem. It replaces the solu...
25 p., 9 figurasExact-exchange self-consistent calculations of the Kohn-Sham potential, surface ener...
We show how the density-functional theory (DFT) exchange-correlation potential Vxc(r) of a semicondu...
The screened exchange (sX) hybrid functional can give good band structures for simple sp bonded semi...
We present an improved method to calculate defect formation energies that overcomes the band-gap pro...
In this thesis, we extended the applicability of the full-potential linearized augmented-plane-wave ...
Kohn-Sham density functional theory (DFT) is a popular method used to investigate the properties of ...
Kohn–Sham density functional theory is the most widely used method for electronic structure calculat...
In this thesis we describe the extension and implementation of the Sternheimer- GW method to a first...
We propose a scheme to obtain a system-dependent fraction of exact exchange (α) within the framework...