80 citations · 124 across the 6 of their papers we have counts for
6 papers
Efficient Band Structure Unfolding with Atom-centered Orbitals: General Theory and Application
Jingkai Quan, Nikita Rybin, Matthias Scheffler +1
Band structure unfolding is a key technique for analyzing and simplifying the electronic band structure of large, internally distorted supercells that break the primitive cell's tr…
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…
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…
Temperature-dependent Electronic Spectral Functions from Band-Structure Unfolding
Jingkai Quan, Min-Ye Zhang, Nikita Rybin +5
The electronic band structure, describing the periodic dependence of electronic quantum states on lattice momentum in reciprocal space, is a fundamental concept in solid-state phys…
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…
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…