Videos

Cholesky Decomposition Techniques in Quantum Chemical Implementations

Presenter
September 29, 2008
Keywords:
  • Quantum
MSC:
  • 68Q12
Abstract
In this presentation I will give a review of the Cholesky Decomposition (CD) as it has been implemented in the MOLCAS program package. These examples will include conventional CD, as implemented for the HF, CASSCF, MP2, DFT, CASPT2 and CC methods, to the recent 1-center CD approximation. In addition, the aCD abd acCD techniques for the on-the-fly generation of RI auxiliary basis functions will be discussed. Analytic CD gradients will be introduced for CD-HF, CD-DFT(pure and hybrid), and CD-CASSCF. If time allows I will briefly discuss the use of CD technique for the fast evaluation of the exchange energy in CD-HF through the use of CD localized orbitals.