The versatility of the Cholesky decomposition in electronic structure theory
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Title
The versatility of the Cholesky decomposition in electronic structure theory
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Journal
Wiley Interdisciplinary Reviews-Computational Molecular Science
Volume -, Issue -, Pages -
Publisher
Wiley
Online
2023-10-25
DOI
10.1002/wcms.1692
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Note: Only part of the references are listed.- Correlation consistent auxiliary basis sets in density fitting Hartree – Fock : The atoms sodium through argon revisited
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- (2023) Maryam Mansoori Kermani et al. CHEMICAL PHYSICS LETTERS
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- One-centre corrected two-electron integrals in inner projection-based integral evaluations*
- (2023) Danjo De Chavez et al. MOLECULAR PHYSICS
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- (2022) Edward G. Hohenstein et al. JOURNAL OF CHEMICAL PHYSICS
- Cholesky decomposition of complex two-electron integrals over GIAOs: Efficient MP2 computations for large molecules in strong magnetic fields
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- (2022) Tommaso Nottoli et al. JOURNAL OF CHEMICAL PHYSICS
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- (2022) Yoshio Nishimoto et al. Journal of Chemical Theory and Computation
- Automatic generation of complementary auxiliary basis sets for explicitly correlated methods
- (2022) Emmanouil Semidalas et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Cholesky decomposition of two-electron integrals in quantum-chemical calculations with perturbative or finite magnetic fields using gauge-including atomic orbitals
- (2022) Jürgen Gauss et al. MOLECULAR PHYSICS
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- (2021) Yoshio Nishimoto JOURNAL OF CHEMICAL PHYSICS
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- eT 1.0: An open source electronic structure program with emphasis on coupled cluster and multilevel methods
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- (2014) Uğur Bozkaya Journal of Chemical Theory and Computation
- Density-fitted singles and doubles coupled cluster on graphics processing units
- (2014) A. Eugene DePrince et al. MOLECULAR PHYSICS
- Analytical energy gradients for second-order multireference perturbation theory using density fitting
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- (2012) Xinguo Ren et al. NEW JOURNAL OF PHYSICS
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- (2011) J. Grant Hill JOURNAL OF CHEMICAL PHYSICS
- Acceleration of fragment molecular orbital calculations with Cholesky decomposition approach
- (2010) Yoshio Okiyama et al. CHEMICAL PHYSICS LETTERS
- Some properties of inner projections
- (2010) Per-Olov Löwdin INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Cholesky decomposition within local multireference singles and doubles configuration interaction
- (2010) Tsz S. Chwee et al. JOURNAL OF CHEMICAL PHYSICS
- On the Cholesky decomposition for electron propagator methods: General aspects and application on C60
- (2010) Victor P. Vysotskiy et al. JOURNAL OF CHEMICAL PHYSICS
- Density fitting and Cholesky decomposition approximations in symmetry-adapted perturbation theory: Implementation and application to probe the nature of π-π interactions in linear acenes
- (2010) Edward G. Hohenstein et al. JOURNAL OF CHEMICAL PHYSICS
- Calibration of Cholesky Auxiliary Basis Sets for Multiconfigurational Perturbation Theory Calculations of Excitation Energies
- (2010) Jonas Boström et al. Journal of Chemical Theory and Computation
- Correlation consistent basis sets for explicitly correlated wavefunctions: valence and core–valence basis sets for Li, Be, Na, and Mg
- (2010) J. Grant Hill et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Optimized complementary auxiliary basis sets for explicitly correlated methods: aug-cc-pVnZ orbital basis sets
- (2009) Kazim E. Yousaf et al. CHEMICAL PHYSICS LETTERS
- Atomic Cholesky decompositions: A route to unbiased auxiliary basis sets for density fitting approximation with tunable accuracy and efficiency
- (2009) Francesco Aquilante et al. JOURNAL OF CHEMICAL PHYSICS
- Approximated electron repulsion integrals: Cholesky decomposition versus resolution of the identity methods
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- MOLCAS 7: The Next Generation
- (2009) Francesco Aquilante et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Density fitting with auxiliary basis sets from Cholesky decompositions
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- Method specific Cholesky decomposition: Coulomb and exchange energies
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- Variational and robust density fitting of four-center two-electron integrals in local metrics
- (2008) Simen Reine et al. JOURNAL OF CHEMICAL PHYSICS
- Auxiliary basis sets for density fitting–MP2 calculations: Nonrelativistic triple-ζ all-electron correlation consistent basis sets for the 3d elements Sc–Zn
- (2008) J. Grant Hill et al. JOURNAL OF CHEMICAL PHYSICS
- Cholesky Decomposition-Based Multiconfiguration Second-Order Perturbation Theory (CD-CASPT2): Application to the Spin-State Energetics of CoIII(diiminato)(NPh)
- (2008) Francesco Aquilante et al. Journal of Chemical Theory and Computation
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