Publications (4)
Deriving Algorithms for Triangular Tridiagonalization a Skew-Symmetric Matrix
Robert van de Geijn, Maggie Myers, RuQing G. Xu +1
This paper provides technical details regarding the application of the FLAME methodology to derive algorithms hand in hand with their proofs of correctness for the computation of t…
An analysis of the performance of coupled cluster methods for core excitations and core ionizations using standard basis sets
Johanna P. Carbone, Lan Cheng, Rolf H. Myhre +3
An extensive analysis has been carried out of the performance of standard families of basis sets with the hierarchy of coupled cluster methods CC2, CCSD, CC3 and CCSDT in computing…
Tensor Algebra Processing Primitives (TAPP): Towards a Standard for Tensor Operations
Jan Brandejs, Niklas Hörnblad, Edward F. Valeev +4
To address the absence of a universal standard interface for tensor operations, we introduce the Tensor Algebra Processing Primitives (TAPP), a C-based interface designed to decoup…
Spin Summations: A High-Performance Perspective
Paul Springer, Devin Matthews, Paolo Bientinesi
Besides tensor contractions, one of the most pronounced computational bottlenecks in the non-orthogonally spin-adapted forms of the quantum chemistry methods CCSDT and CCSDTQ, and…