2 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-ph2024
Cholesky decomposition in spin-free Dirac-Coulomb coupled-cluster calculations
Tereza Uhlířová, Davide Cianchino, Tommaso Nottoli +2
We present an implementation for the use of Cholesky decomposition (CD) of two-electron integrals within the spin-free Dirac-Coulomb (SFDC) scheme that enables to perform high-accu…