215 citations · 346 across the 8 of their papers we have counts for
8 papers
A Large-scale Parallel Implementation of Quasi-Four-Component Relativistic Density Functional Theory with Numeric Atom-centered Orbitals
Wentao Zhang, Rundong Zhao, Volker Blum
We present a large-scale parallel implementation of fully relativistic density functional theory (DFT) for both molecules and periodic solids, using the quasi-four-component (Q4C)…
Efficient Computation of the Long-Range Exact Exchange using an Extended Screening Function
Sebastian Kokott, Volker Blum, Matthias Scheffler
We introduce a computationally efficient screening for the Coulomb potential that also allows calculating approximated long-range exact exchange contributions with an accuracy simi…
Roadmap on Advancements of the FHI-aims Software Package
Joseph W. Abbott, Carlos Mera Acosta, Alaa Akkoush +203
Electronic-structure theory is the foundation of the description of materials including multiscale modeling of their properties and functions. Obviously, without sufficient accurac…
Density-Functional Perturbation Theory with Numeric Atom-Centered Orbitals
Connor L. Box, Reinhard J. Maurer, Honghui Shang +4
This paper represents one contribution to a larger Roadmap article reviewing the current status of the FHI-aims code. In this contribution, the implementation of density-functional…
Efficient All-electron Hybrid Density Functionals for Atomistic Simulations Beyond 10,000 Atoms
Sebastian Kokott, Florian Merz, Yi Yao +6
Hybrid density functional approximations (DFAs) offer compelling accuracy for ab initio electronic-structure simulations of molecules, nanosystems, and bulk materials, addressing s…
Roadmap on Data-Centric Materials Science
Stefan Bauer, Peter Benner, Tristan Bereau +58
Science is and always has been based on data, but the terms "data-centric" and the "4th paradigm of" materials research indicate a radical change in how information is retrieved, h…
Secondary structure of Ac-Ala-LysH polyalanine peptides (=5,10,15) in vacuo: Helical or not?
M. Rossi, V. Blum, P. Kupser +5
The polyalanine-based peptide series Ac-Ala_n-LysH+ (n=5-20) is a prime example that a secondary structure motif which is well-known from the solution phase (here: helices) can be…
The Pd(100)-(SQRT(5) x SQRT(5) R27^o)-O surface oxide revisited
M. Todorova, E. Lundgren, V. Blum +8
Combining high-resolution core-level spectroscopy (HRCLS), scanning tunneling microscopy (STM) and density-functional theory (DFT) calculations we reanalyze the Pd(100)-(SQRT(5) x…