Coupled-cluster singles and doubles for extended systems.
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Summary
The AO-based t1 amplitudes appear to correlate strongly with the electronic structure, and they decay seemingly exponentially for polyethylene whereas they stay at a constant magnitude across the seventh nearest neighbors of polyacetylene and polyyne, which attests to far reaching effects of nondynamical electron correlation mediated by orbital rotation.
- Type
- article
- Published
- 2004-02-10
- Cited by
- 155
- References
- 67
- OpenAlex
- https://openalex.org/W15268402
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:36403694
Keywords
Dentistry, Orthodontics, Geology, Mathematics, Medicine
References
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- Methoden zur Beschreibung von chemischen Strukturen beliebiger Dimensionalität mit der Dichtefunktionaltheorie unter periodischen Randbedingungen
- Higher-order diagrammatic vibrational coupled-cluster theory.
- Finite-temperature coupled-cluster, many-body perturbation, and restricted and unrestricted Hartree-Fock study on one-dimensional solids: Luttinger liquids, Peierls transitions, and spin- and charge-density waves.
- Predictive electronic and vibrational many-body methods for molecules and macromolecules
- Second- and third-order triples and quadruples corrections to coupled-cluster singles and doubles in the ground and excited states.
- Finite-temperature second-order many-body perturbation and Hartree-Fock theories for one-dimensional solids: an application to Peierls and charge-density-wave transitions in conjugated polymers.
- Hybrid coupled-cluster and perturbation method for extended systems of one-dimensional periodicity.
- Communications: Explicitly correlated second-order Møller-Plesset perturbation method for extended systems.
- Second-order Møller-Plesset perturbation theory applied to extended systems. II. Structural and energetic properties.
- First-principles calculations on anharmonic vibrational frequencies of polyethylene and polyacetylene in the Gamma approximation.
- Asymptotic expansion of two-electron integrals and its application to Coulomb and exchange lattice sums in metallic, semimetallic, and nonmetallic crystals.
- A geminal model for the electronic structures of extended systems
- Fermi resonance in solid CO2 under pressure.
- Coupled Cluster in Condensed Phase. Part I: Static Quantum Chemical Calculations of Hydrogen Fluoride Clusters.
- Fast electron correlation methods for molecular clusters in the ground and excited states
- Thermodynamic limit and size-consistent design
- Electronic excitations in light absorbers for photoelectrochemical energy conversion: first principles calculations based on many body perturbation theory.
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