1 citations · 1 across the 1 of their papers we have counts for
7 papers
Influence of spin-orbit coupling on chemical bonding
Andris Gulans, Claudia Draxl
The influence of spin-orbit interaction on chemical bonds in elemental solids and homonuclear dimers is analyzed by means of density-functional-theory calculations. Employing highl…
Robust mixing in self-consistent linearized augmented planewave calculations
Jongmin Kim, Andris Gulans, Claudia Draxl
We devise a mixing algorithm for full-potential (FP) all-electron calculations in the linearized augmented planewave (LAPW) method. Pulay's direct inversion in the iterative subspa…
Work-function modification of PEG(thiol) adsorbed on the Au(111) surface: A first-principles study
Jongmin Kim, Andris Gulans, Claudia Draxl
The possibility of modifying the work function of electrodes is important for optimizing the energy barriers for charge-injection (extraction) at the interface to an organic materi…
Maximally localized Wannier functions within the (L)APW+LO method
Sebastian Tillack, Andris Gulans, Claudia Draxl
We present a robust algorithm that computes (maximally localized) Wannier functions (WFs) without the need of providing an initial guess. Instead, a suitable starting point is cons…
Electronic and optical excitations at the pyridine/ZnO(100) hybrid interface
Olga Turkina, Dmitrii Nabok, Andris Gulans +2
By combining all-electron density-functional theory with many-body perturbation theory, we investigate a prototypical inorganic/organic hybrid system, composed of pyridine molecule…
The LDA-1/2 method applied to atoms and molecules
Ronaldo Rodrigues Pela, Andris Gulans, Claudia Draxl
The LDA-1/2 method has proven to be a viable approach for calculating band gaps of semiconductors. To address its accuracy for finite systems, we apply LDA-1/2 to atoms and the mol…