166 citations · 1.1k across the 22 of their papers we have counts for
5 papers · 1 filter
Sampling the reciprocal Coulomb potential in finite and anisotropic cells
Tobias Schäfer, William Z. Van Benschoten, James J. Shepherd +1
We present a robust strategy to numerically sample the Coulomb potential in reciprocal space for periodic Born-von Karman cells of general shape. Our approach tackles two common is…
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…
Formation energies of silicon self-interstitials using periodic coupled cluster theory
Faruk Salihbegović, Alejandro Gallo, Andreas Grüneis
We present a study of the self-interstitial point defect formation energies in silicon using a range of quantum chemical theories including the coupled cluster (CC) method within a…
Phaseless auxiliary field quantum Monte Carlo with projector-augmented wave method for solids
Amir Taheridehkordi, Martin Schlipf, Zoran Sukurma +3
We implement the phaseless auxiliary field quantum Monte Carlo method using the plane-wave based projector augmented wave method and explore the accuracy and the feasibility of app…
Averting the infrared catastrophe in the gold standard of quantum chemistry
Nikolaos Masios, Andreas Irmler, Tobias Schäfer +1
Coupled-cluster theories can be used to compute ab initio electronic correlation energies of real materials with systematically improvable accuracy. However, the widely-used couple…