2022
DOI: 10.1063/5.0080165
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A power series approximation in symmetry projected coupled cluster theory

Abstract: Projected Hartree–Fock theory provides an accurate description of many kinds of strong correlations but does not properly describe weakly correlated systems. On the other hand, single-reference methods, such as configuration interaction or coupled cluster theory, can handle weakly correlated problems but cannot properly account for strong correlations. Ideally, we would like to combine these techniques in a symmetry-projected coupled cluster approach, but this is far from straightforward. In this work, we prov… Show more

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Cited by 4 publications
(5 citation statements)
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“…On the other hand, as discussed elsewhere, ,,, projected CC has a problem with what we call gauge invariances. These are numerical invariances of the algebraic equations that leave observables unchanged.…”
Section: Discussionmentioning
confidence: 88%
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“…On the other hand, as discussed elsewhere, ,,, projected CC has a problem with what we call gauge invariances. These are numerical invariances of the algebraic equations that leave observables unchanged.…”
Section: Discussionmentioning
confidence: 88%
“…We refer to this approach as the disentangled cluster approximation, although we note that the approximation is not in writing the product of exponentials in terms of a single exponential excitation operator W but in truncating W (which consists of a normalization constant and all possible excitations) to a lower operator rank. We have considered various approaches to extract an approximate W from V and T , , and here we just match the power series expansion of e W |0⟩ in terms of W to that of normale V normale T * | 0 in terms of T * . For more details consult ref .…”
Section: Complex Conjugation Projectionmentioning
confidence: 99%
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“…A remedy for this problem could be to combine symmetry restoration with CC theory [14,15,[41][42][43][44]. Symmetry breaking and restoration has long been studied in nuclear physics and electronic structure theory [7,11,12,45].…”
Section: Introductionmentioning
confidence: 99%