3 papers
cond-mat.mtrl-sci2022
Resta-like preconditioning for self-consistent field iterations in the linearized augmented planewave method
Jongmin Kim, Matthias M. May
Convergence in self-consistent-field cycles can be a major computational bottleneck of density-functional theory calculations. We propose a Resta-like preconditioning method for fu…
cond-mat.mtrl-sci2020
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…
cond-mat.mtrl-sci2019
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…