An atomic-orbital reformulation of the Laplace-transformed scaled opposite-spin (SOS) coupled cluster singles and doubles (CC2) model within the resolution of the identity (RI) approximation (SOS-RI-CC2) is presented that extends its applicability to molecules with several hundreds of atoms and triple-zeta basis sets. We exploit sparse linear algebra and an attenuated Coulomb metric to decrease the disk space demands and the computational efforts. In this way, an effective sub-quadratic computational scaling is achieved with our ω-SOS-CDD-RI-CC2 model. Moreover, Cholesky decomposition of the ground-state one-electron density matrix reduces the prefactor, allowing for an early crossover with the molecular orbital formulation. The accuracy and performance of the presented method are investigated for various molecular systems.
Skip Nav Destination
Article navigation
14 September 2022
Research Article|
September 08 2022
An effective sub-quadratic scaling atomic-orbital reformulation of the scaled opposite-spin RI-CC2 ground-state model using Cholesky-decomposed densities and an attenuated Coulomb metric
F. Sacchetta
;
F. Sacchetta
(Investigation, Methodology, Writing – original draft)
1
Chair of Theoretical Chemistry, Department of Chemistry, University of Munich (LMU)
, Munich, Germany
Search for other works by this author on:
D. Graf
;
D. Graf
(Conceptualization, Investigation, Writing – original draft)
1
Chair of Theoretical Chemistry, Department of Chemistry, University of Munich (LMU)
, Munich, Germany
Search for other works by this author on:
H. Laqua
;
H. Laqua
(Conceptualization, Methodology, Writing – review & editing)
1
Chair of Theoretical Chemistry, Department of Chemistry, University of Munich (LMU)
, Munich, Germany
Search for other works by this author on:
M. A. Ambroise;
M. A. Ambroise
(Conceptualization, Investigation)
2
Chair of Theoretical and Computational Chemistry, Interdisciplinary Center for Scientific Computing, Heidelberg University
, Heidelberg, Germany
Search for other works by this author on:
J. Kussmann
;
J. Kussmann
(Conceptualization, Investigation, Methodology, Writing – review & editing)
1
Chair of Theoretical Chemistry, Department of Chemistry, University of Munich (LMU)
, Munich, Germany
Search for other works by this author on:
A. Dreuw
;
A. Dreuw
(Conceptualization, Supervision, Writing – review & editing)
2
Chair of Theoretical and Computational Chemistry, Interdisciplinary Center for Scientific Computing, Heidelberg University
, Heidelberg, Germany
Search for other works by this author on:
C. Ochsenfeld
C. Ochsenfeld
a)
(Conceptualization, Supervision, Writing – review & editing)
1
Chair of Theoretical Chemistry, Department of Chemistry, University of Munich (LMU)
, Munich, Germany
a)Author to whom correspondence should be addressed: [email protected]
Search for other works by this author on:
a)Author to whom correspondence should be addressed: [email protected]
J. Chem. Phys. 157, 104104 (2022)
Article history
Received:
May 11 2022
Accepted:
July 28 2022
Citation
F. Sacchetta, D. Graf, H. Laqua, M. A. Ambroise, J. Kussmann, A. Dreuw, C. Ochsenfeld; An effective sub-quadratic scaling atomic-orbital reformulation of the scaled opposite-spin RI-CC2 ground-state model using Cholesky-decomposed densities and an attenuated Coulomb metric. J. Chem. Phys. 14 September 2022; 157 (10): 104104. https://doi.org/10.1063/5.0098719
Download citation file:
Pay-Per-View Access
$40.00
Sign In
You could not be signed in. Please check your credentials and make sure you have an active account and try again.
Citing articles via
DeePMD-kit v2: A software package for deep potential models
Jinzhe Zeng, Duo Zhang, et al.
CREST—A program for the exploration of low-energy molecular chemical space
Philipp Pracht, Stefan Grimme, et al.
Freezing point depression of salt aqueous solutions using the Madrid-2019 model
Cintia P. Lamas, Carlos Vega, et al.
Related Content
Analytic derivatives for the Cholesky representation of the two-electron integrals
J. Chem. Phys. (July 2008)
Cholesky-decomposed density MP2 with density fitting: Accurate MP2 and double-hybrid DFT energies for large systems
J. Chem. Phys. (June 2014)
Cholesky decomposition of the two-electron integral matrix in electronic structure calculations
J. Chem. Phys. (May 2008)
An efficient algorithm for Cholesky decomposition of electron repulsion integrals
J. Chem. Phys. (May 2019)
Method specific Cholesky decomposition: Coulomb and exchange energies
J. Chem. Phys. (October 2008)