Add to ORKGIn the work with this Master thesis, expressions for the wavefunction overlap factor between eigenfunctions are obtained. These expressions should be suitable for numeric integration over the Brillouin zone, and are derived in the Linearized Augmented plane-wave (+local orbitals) ((L)APW(+lo)) and Maximally localized Wannier functions (MLWFs) bases. The expression obtained for both bases is found to be suitable for numeric integration over the Brillouin zone. A routine computing the (L)APW(+lo) overlap has been implemented for normal scattering processes. Based on a Wien2k-simulation for GaAs, the bandstructure of GaAs is discussed. Furthermore, the implemented routine is used to plot the norm of near-band edge states. As expected, values v...
The calculation of the electronic structure of large systems by methods based on density functional ...
In this Letter, we present a new expression for the overlaps of wave functions in Hartree-Fock-Bogol...
We present the theoretical basis of wavefunction engineering. We show that a Lagrangian formulation ...
Plane waves are one of the most popular and efficient basis sets for electronic structure calculatio...
This paper investigates the augmented plane wave methods which are widely used in full-pot...
Author Institution: Department of Chemistry, Harvard UniversityThe determination of upper and lower ...
The present thesis concerns method development and applications in the field of first principles ele...
This thesis concerns methods for electronic structure calculations and some applications of the meth...
The GW method has become the state-of-the-art approach for the first-principles description of the e...
We present the formalism and demonstrate the use of the overlapping muffin-tin approximation. This f...
Among the electronic structure methods for determining the electronic, structural, dynamic, magnetic...
Density functional theory (DFT) is the most widely-used first-principles theory for analyzing, descri...
International audienceWe propose an adaptive planewave method for eigenvalue problems in electronic ...
First principles calculations for structural and electronic properties of GaAs have been reported us...
Includes bibliographical references.Includes illustrations.The first step in this work was a study o...
The calculation of the electronic structure of large systems by methods based on density functional ...
In this Letter, we present a new expression for the overlaps of wave functions in Hartree-Fock-Bogol...
We present the theoretical basis of wavefunction engineering. We show that a Lagrangian formulation ...
Plane waves are one of the most popular and efficient basis sets for electronic structure calculatio...
This paper investigates the augmented plane wave methods which are widely used in full-pot...
Author Institution: Department of Chemistry, Harvard UniversityThe determination of upper and lower ...
The present thesis concerns method development and applications in the field of first principles ele...
This thesis concerns methods for electronic structure calculations and some applications of the meth...
The GW method has become the state-of-the-art approach for the first-principles description of the e...
We present the formalism and demonstrate the use of the overlapping muffin-tin approximation. This f...
Among the electronic structure methods for determining the electronic, structural, dynamic, magnetic...
Density functional theory (DFT) is the most widely-used first-principles theory for analyzing, descri...
International audienceWe propose an adaptive planewave method for eigenvalue problems in electronic ...
First principles calculations for structural and electronic properties of GaAs have been reported us...
Includes bibliographical references.Includes illustrations.The first step in this work was a study o...
The calculation of the electronic structure of large systems by methods based on density functional ...
In this Letter, we present a new expression for the overlaps of wave functions in Hartree-Fock-Bogol...
We present the theoretical basis of wavefunction engineering. We show that a Lagrangian formulation ...