Fast evaluation of two-center integrals over Gaussian charge distributions and Gaussian orbitals with general interaction kernels.
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Summary
Efficient algorithms for computing two-center integrals and integral derivatives, with general interaction kernels K(r12), over Gaussian charge distributions of general angular momenta l, based on an adaption of the McMurchie-Davidson Recurrence Relation combined with analytical properties of the solid harmonic transformation are presented.
- Type
- article
- Published
- 2020-02-10
- Cited by
- 19
- References
- 108
- Access
- Open access
- OpenAlex
- https://openalex.org/W3005680415
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:211079200
Keywords
Gaussian, Atomic orbital, Charge (physics), Center (category theory), Statistical physics
References
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Cited by
- Molecular integrals from Fast Fourier Transforms (FFT) instead of recurrences: The McMurchie-Davidson case.
- Comment on "A tight distance-dependent estimator for screening three-center Coulomb integrals over Gaussian basis functions" [J. Chem. Phys. 142, 154106 (2015)].
- Fast evaluation of interaction integrals for confined systems with machine learning
- Efficient Evaluation of Two-Center Gaussian Integrals in Periodic Systems.
- Third-Order Many-Body Expansion of OSV-MP2 Wave Function for Low-Order Scaling Analytical Gradient Computation.
- A fast algorithm for computing the Boys function
- Tight distance-dependent estimators for screening two-center and three-center short-range Coulomb integrals over Gaussian basis functions.
- Memory-Efficient Recursive Evaluation of 3-Center Gaussian Integrals
- Gaussian expansion of Yukawa non‐local kinetic energy functionals: Application to metal clusters
- Mechanistic study on the synergy of cold plasma and sulfate radical in the degradation of azo and triarylmethane dyes using density functional theory
- Benzene System: A Theoretical Exploration of its Secular Determinant, π-Energy, Delocalization Energy, Wave Functions, Electron Density, and Charge Density
- GPU Acceleration of the Boys Function Evaluation in Computational Quantum Chemistry
- Plasma-catalytic remediation of pharmaceutical-contaminated wastewater: Catalyst design and mechanistic insights from DFT.
- Global approximation to the Boys functions for vectorized computation
- Spherical to Cartesian coordinates transformation for solid harmonics revisited: Construction of the Hartree potential.
- Implementation of McMurchie–Davidson Algorithm for Gaussian AO Integrals Suited for SIMD Processors
- Efficient evaluation of Gaussian integrals in periodic systems.
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