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An exciting approach to theoretical spectroscopy
Martí Raya-Moreno, Alexander Buccheri, Noah Alexy Dasch +27
Theoretical spectroscopy, and more generally, electronic-structure theory, are powerful concepts for describing the complex many-body interactions in materials. They comprise a var…
Precision benchmarks for solids: G0W0 calculations with different basis sets
Maryam Azizi, Francisco A. Delesma, Matteo Giantomassi +10
The GW approximation within many-body perturbation theory is the state of the art for computing quasiparticle energies in solids. Typically, Kohn-Sham (KS) eigenvalues and eigenfun…
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…