34 citations · 51 across the 3 of their papers we have counts for
3 papers
physics.chem-ph2026
Use of Cholesky decomposition in the CFOUR program package
Jürgen Gauss, Simon Blaschke, Sophia Burger +10
An overview is given about our efforts to speed up high-level computations of molec- ular energies and properties using Cholesky decomposition (CD). We describe the cor- responding…
physics.chem-ph2022★ 17 cited
Cholesky decomposition of two-electron integrals in quantum-chemical calculations with perturbative or finite magnetic fields using gauge-including atomic orbitals
Jürgen Gauss, Simon Blaschke, Sophia Burger +3
A rigorous analysis is carried out concerning the use of Cholesky decomposition (CD) of two-electron integrals in the case of quantum-chemical calculations with finite or perturbat…
physics.chem-ph2021★ 34 cited
Cholesky decomposition of complex two-electron integrals over GIAOs: Efficient MP2 computations for large molecules in strong magnetic fields
Simon Blaschke, Stella Stopkowicz
In large-scale quantum-chemical calculations the electron-repulsion integral (ERI) tensor rapidly becomes the bottleneck in terms of memory and disk space. When an external finite…