141 citations · 453 across the 10 of their papers we have counts for
10 papers
Interface to high-performance periodic coupled-cluster theory calculations with atom-centered, localized basis functions
Evgeny Moerman, Felix Hummel, Andreas Grüneis +2
Coupled cluster (CC) theory is often considered the gold standard of quantum-chemistry. For solids, however, the available software is scarce. We present CC-aims, which can interfa…
Driven electronic bridge processes via defect states in Th-doped crystals
Brenden S. Nickerson, Martin Pimon, Pavlo V. Bilous +7
The electronic defect states resulting from doping Th in CaF offer a unique opportunity to excite the nuclear isomeric state Th at approximately 8 eV via elect…
Local embedding of Coupled Cluster theory into the Random Phase Approximation using plane-waves
Tobias Schäfer, Florian Libisch, Georg Kresse +1
We present an embedding approach to treat local electron correlation effects in periodic environments. In a single, consistent framework, our plane-wave based scheme embeds a local…
Structural and electronic properties of solid molecular hydrogen from many-electron theories
Ke Liao, Tong Shen, Xin-Zheng Li +2
We study the structural and electronic properties of phase III of solid hydrogen using accurate many-electron theories and compare to state-of-the-art experimental findings. The at…
A periodic equation-of-motion coupled-cluster implementation applied to -centers in alkaline earth oxides
Alejandro Gallo, Felix Hummel, Andreas Irmler +1
We present an implementation of equation of motion coupled-cluster singles and doubles (EOM-CCSD) theory using periodic boundary conditions and a plane wave basis set. Our implemen…
A comparative study using state-of-the-art electronic structure theories on solid hydrogen phases under high pressures
Ke Liao, Xin-Zheng Li, Ali Alavi +1
Identifying the atomic structure and properties of solid hydrogen under high pressures is a long-standing problem of high-pressure physics with far-reaching significance in planeta…