3 papers
cond-mat.mtrl-sci2025
Exploring the accuracy of the equation-of-motion coupled-cluster band gap of solids
Evgeny Moerman, Henrique Miranda, Alejandro Gallo +7
While the periodic equation-of-motion coupled-cluster (EOM-CC) method promises systematic improvement of electronic band gap calculations in solids, its practical application at th…
cond-mat.mtrl-sci2024
Investigating the basis set convergence of diagrammatically decomposed coupled-cluster correlation energy contributions for the uniform electron gas
Nikolaos Masios, Felix Hummel, Andreas Grüneis +1
We investigate the convergence of coupled-cluster correlation energies and related quantities with respect to the employed basis set size for the uniform electron gas to gain a bet…
cs.DC2023
Optimizing Distributed Tensor Contractions using Node-Aware Processor Grids
Andreas Irmler, Raghavendra Kanakagiri, Sebastian T. Ohlmann +2
We propose an algorithm that aims at minimizing the inter-node communication volume for distributed and memory-efficient tensor contraction schemes on modern multi-core compute nod…