Recent progress in the use of Cholesky decomposition techniques within the density fitting approximation of two-electron integrals is reviewed with emphasis on the theoretical background. Special attention is paid to the fact that errors due to the density fitting approximation can be controlled by constructing auxiliary basis sets by means of Cholesky decomposition of either the entire or certain subblocks of the molecular two-electron integral matrix. Finally, the prospects of trivial linear-scaling calculation of fitting coefficients in the Cholesky decomposition-based density fitting scheme are outlined
We compute noncovalent intermolecular interaction energies for the S22 test set [Phys. Chem. Chem. P...
Auxiliary basis sets specifically matched to the correlation consistent cc- pVnZ-F12 and cc-pCVnZ-F1...
Density fitting (DF),[1–7] also known as resolution of the identity (RI), is used to reduce the com...
sets for density fitting approximation with tunable accuracy and efficiency AQUILANTE, Francesco, et...
Cholesky decomposition of the atomic two-electron integral matrix has recently been proposed as a pr...
Cholesky decomposition of the atomic two-electron integral matrix has recently been proposed as a pr...
We propose Cholesky decomposition (CD) of the atomic two-electron integral matrix as a robust and ge...
The density-fitting technique for approximating electron-repulsion integrals relies on the quality o...
The accuracy of auxiliary basis sets derived by Cholesky decompositions of the electron repulsion in...
Recent years have witnessed a growing interest of the scientific community for the use of ab initio ...
We propose a formalism for calculating analytic derivatives of the electronic energy with respect to...
We review recently developed methods to efficiently utilize the Cholesky decomposition technique in ...
An algorithm for computing analytical gradients of the second-order MOller-Plesset (MP2) energy usin...
The resolution-of-the-identity (RI) or density fitting (DF) approximation for the electron repulsion...
The small numerical rank of the two-electron integral matrix for large molecular systems and large b...
We compute noncovalent intermolecular interaction energies for the S22 test set [Phys. Chem. Chem. P...
Auxiliary basis sets specifically matched to the correlation consistent cc- pVnZ-F12 and cc-pCVnZ-F1...
Density fitting (DF),[1–7] also known as resolution of the identity (RI), is used to reduce the com...
sets for density fitting approximation with tunable accuracy and efficiency AQUILANTE, Francesco, et...
Cholesky decomposition of the atomic two-electron integral matrix has recently been proposed as a pr...
Cholesky decomposition of the atomic two-electron integral matrix has recently been proposed as a pr...
We propose Cholesky decomposition (CD) of the atomic two-electron integral matrix as a robust and ge...
The density-fitting technique for approximating electron-repulsion integrals relies on the quality o...
The accuracy of auxiliary basis sets derived by Cholesky decompositions of the electron repulsion in...
Recent years have witnessed a growing interest of the scientific community for the use of ab initio ...
We propose a formalism for calculating analytic derivatives of the electronic energy with respect to...
We review recently developed methods to efficiently utilize the Cholesky decomposition technique in ...
An algorithm for computing analytical gradients of the second-order MOller-Plesset (MP2) energy usin...
The resolution-of-the-identity (RI) or density fitting (DF) approximation for the electron repulsion...
The small numerical rank of the two-electron integral matrix for large molecular systems and large b...
We compute noncovalent intermolecular interaction energies for the S22 test set [Phys. Chem. Chem. P...
Auxiliary basis sets specifically matched to the correlation consistent cc- pVnZ-F12 and cc-pCVnZ-F1...
Density fitting (DF),[1–7] also known as resolution of the identity (RI), is used to reduce the com...