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Multicomponent Cholesky Decomposition: Application to Nuclear–Electronic Orbital Theory

Journal Article · · Journal of Chemical Theory and Computation
 [1];  [2];  [3];  [2]
  1. Department of Chemistry, University of Washington, Seattle, Washington 98195, United States; OSTI
  2. Department of Chemistry, University of Washington, Seattle, Washington 98195, United States
  3. Department of Chemistry, Yale University, New Haven, Connecticut 06520, United States
+ Show Author Affiliations
Not provided.
Research Organization:
Yale Univ., New Haven, CT (United States)
Sponsoring Organization:
USDOE Office of Science (SC)
DOE Contract Number:
SC0023284
OSTI ID:
2422223
Journal Information:
Journal of Chemical Theory and Computation, Journal Name: Journal of Chemical Theory and Computation Journal Issue: 18 Vol. 19; ISSN 1549-9618
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English

References (39)

Atomic Cholesky decompositions: A route to unbiased auxiliary basis sets for density fitting approximation with tunable accuracy and efficiency journal April 2009
Toward the Minimal Floating Operation Count Cholesky Decomposition of Electron Repulsion Integrals journal May 2021
An integral-factorized implementation of the driven similarity renormalization group second-order multireference perturbation theory journal May 2016
The missing term in effective pair potentials journal November 1987
Implementation of the Coupled-Cluster Method with Single, Double, and Triple Excitations using Tensor Decompositions journal November 2019
Efficient Implementation of the Second-Order Quasidegenerate Perturbation Theory with Density-Fitting and Cholesky Decomposition Approximations: Is It Possible To Use Hartree–Fock Orbitals for a Multiconfigurational Perturbation Theory? journal July 2019
Unbiased auxiliary basis sets for accurate two-electron integral approximations journal September 2007
Accurate ab initio density fitting for multiconfigurational self-consistent field methods journal July 2008
Reduced scaling in electronic structure calculations using Cholesky decompositions journal June 2003
Multicomponent Density Functional Theory: Impact of Nuclear Quantum Effects on Proton Affinities and Geometries journal July 2017
Coulombic potential energy integrals and approximations journal May 1973
Multiconfigurational nuclear-electronic orbital approach: Incorporation of nuclear quantum effects in electronic structure calculations journal September 2002
Large-scale Dirac–Fock–Breit method using density fitting and 2-spinor basis functions journal May 2013
Cholesky decomposition of two-electron integrals in quantum-chemical calculations with perturbative or finite magnetic fields using gauge-including atomic orbitals journal July 2022
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 journal May 2010
Multicomponent Coupled Cluster Singles and Doubles with Density Fitting: Protonated Water Tetramers with Quantized Protons journal February 2021
The impact of the resolution of the identity approximate integral method on modern ab initio algorithm development
  • Kendall, Rick A.; Früchtl, Herbert A.
  • Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), Vol. 97, Issue 1-4 https://doi.org/10.1007/s002140050249
journal October 1997
The “Hole” Story in Ionized Water from the Perspective of Ehrenfest Dynamics journal November 2020
On some approximations in applications of X α theory journal October 1979
X-ray absorption signatures of hydrogen-bond structure in water-alcohol solutions journal September 2018
Large-Scale Variational Two-Electron Reduced-Density-Matrix-Driven Complete Active Space Self-Consistent Field Methods journal April 2016
Multireference Perturbation Theory with Cholesky Decomposition for the Density Matrix Renormalization Group journal February 2017
Simplifications in the generation and transformation of two-electron integrals in molecular calculations journal October 1977
Computation of NMR shieldings at the CASSCF level using gauge-including atomic orbitals and Cholesky decomposition journal August 2022
Efficient Ab Initio Auxiliary-Field Quantum Monte Carlo Calculations in Gaussian Bases via Low-Rank Tensor Decomposition journal April 2019
An implementation of RI-SCF on parallel computers journal January 1997
Multicomponent density functional theory with density fitting journal May 2019
Multicomponent Quantum Chemistry: Integrating Electronic and Nuclear Quantum Effects via the Nuclear–Electronic Orbital Method journal April 2020
Cholesky decomposition of the two-electron integral matrix in electronic structure calculations journal May 2008
An efficient algorithm for Cholesky decomposition of electron repulsion integrals journal May 2019
Improving the Efficiency of the Multireference Driven Similarity Renormalization Group via Sequential Transformation, Density Fitting, and the Noninteracting Virtual Orbital Approximation journal June 2019
On the Beebe-Linderberg two-electron integral approximation journal December 1986
Method specific Cholesky decomposition: Coulomb and exchange energies journal October 2008
Generalized Gradient Approximation Made Simple journal October 1996
ChemNetworks: A complex network analysis tool for chemical systems journal December 2013
Frontiers in electronic structure theory journal March 2010
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen journal January 1989
Development of nuclear basis sets for multicomponent quantum chemistry methods journal June 2020
General implementation of the resolution-of-the-identity and Cholesky representations of electron repulsion integrals within coupled-cluster and equation-of-motion methods: Theory and benchmarks journal October 2013

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