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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…
Microhartree Precision in Density-Functional-Theory Calculations
Andris Gulans, Anton Kozhevnikov, Claudia Draxl
To address ultimate precision in density-functional-theory calculations we employ the full-potential linearized augmented planewave + local-orbital (LAPW+lo) method and justify its…