681 citations · 1.8k across the 32 of their papers we have counts for
32 papers
Lightshow: a Python package for generating computational x-ray absorption spectroscopy input files
Matthew R. Carbone, Fanchen Meng, Christian Vorwerk +7
First-principles computational spectroscopy is a critical tool for interpreting experiment, performing structure refinement, and developing new physical understanding. Systematical…
High Performance Solution of Skew-symmetric Eigenvalue Problems with Applications in Solving the Bethe-Salpeter Eigenvalue Problem
Carolin Penke, Andreas Marek, Christian Vorwerk +2
We present a high-performance solver for dense skew-symmetric matrix eigenvalue problems. Our work is motivated by applications in computational quantum physics, where one solution…
Fast optical absorption spectra calculations for periodic solid state systems
F. Henneke, L. Lin, C. Vorwerk +3
We present a method to construct an efficient approximation to the bare exchange and screened direct interaction kernels of the Bethe-Salpeter Hamiltonian for periodic solid state…
Challenges for Verifying and Validating Scientific Software in Computational Materials Science
Thomas Vogel, Stephan Druskat, Markus Scheidgen +2
Many fields of science rely on software systems to answer different research questions. For valid results researchers need to trust the results scientific software produces, and co…
Density Functional Theory and Generalized Tight-Binding combined method for Hubbard fermion-phonon coupling study in strongly correlated LSCO-system
J. Spitaler, E. I. Shneyder, E. E. Kokorina +4
We present ab initio results for the electron-phonon interaction of the Γ-point phonons in the tetragonal high-temperature phase of La2CuO4. Eigenfrequencies and eigenvectors for t…
Stacking-Fault Energy and Anti-Invar Effect in FeMn Alloys
Andrei Reyes-Huamantinco, Peter Puschnig, Claudia Ambrosch-Draxl +2
Based on state-of-the-art density-functional-theory methods we calculate the stacking-fault energy of the paramagnetic random Fe-22.5at.%Mn alloy between 300-800 K. We estimate mag…