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The versatility of Cholesky decomposition in electronic structure theory

By Thomas Pedersen and others at
LogoUniversity of Oslo
The resolution-of-the-identity (RI) or density fitting (DF) approximation for the electron repulsion integrals (ERIs) has become a standard component of accelerated and reduced-scaling implementations of first-principles Gaussian- type orbital electronic-structure methods. The Cholesky decomposition (CD) of the ERIs has also become increasingly deployed across quantum chemistry packages in the last... Show more
July 3, 2023
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