288 citations · 697 across the 14 of their papers we have counts for
14 papers
Low-rank compression of two-electron reduced density matrices
Kemal Atalar, Hugh G. A. Burton, Andreas Grüneis +1
Two-body reduced density matrices (2RDMs) encode the essential two-electron physics of electronic states, but their quartic storage cost poses a major limitation in practical workf…
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…
Coupled-cluster theory for the ground state and for excitations
Andreas Grüneis, Evgeny Moerman, Matthias Scheffler +2
In the molecular quantum chemistry community, coupled-cluster (CC) methods are well-recognized for their systematic convergence and reliability. The extension of the theory to exte…
Real-space visualization of quasiparticle dephasing near the Planckian limit in the Dirac line node material ZrSiS
Qingyu He, Lihui Zhou, Andreas W. Rost +4
Dirac line node (DLN) materials are topological semimetals wherein a set of symmetry protected crossing points forms a one-dimensional (1D) line in reciprocal space. Not only are t…
Applying the Coupled-Cluster Ansatz to Solids and Surfaces in the Thermodynamic Limit
Thomas Gruber, Ke Liao, Theodoros Tsatsoulis +2
Modern electronic structure theories can predict and simulate a wealth of phenomena in surface science and solid-state physics. In order to allow for a direct comparison with exper…
Ab-initio calculations of carbon and boron nitride allotropes and their structural phase transitions using periodic coupled cluster theory
Thomas Gruber, Andreas Grüneis
We present an ab-initio study of boron nitride as well as carbon allotropes. Their relative thermodynamic stabilities and structural phase transitions from low- to high-density pha…