Nonunitary projective transcorrelation theory inspired by the F12 ansatz

Abstract

An alternative nonunitary transcorrelation, inspired by the F12 ansatz, is investigated. In contrast to the Jastrow transcorrelation of Boys-Handy, the effective Hamiltonian of this projective transcorrelation features: 1. a series terminating formally at four-body interactions. 2. no spin-contamination within the non-relativistic framework. 3. simultaneous satisfaction of the singlet and triplet first-order cusp conditions. 4. arbitrary choices of pairs for correlation including frozen core approximations. We discuss the connection between the projective transcorrelation and F12 theory with applications to small molecules, to show that the cusp conditions play an important role to reduce the uncertainty arising from the nonunitary transformation.

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• Improving the accuracy of quantum computational chemistry using the transcorrelated method
• Optimizing Jastrow factors for the transcorrelated method
• Multi-state effective Hamiltonian and size-consistency corrections in stochastic configuration interactions
• Explicitly correlated electronic structure calculations with transcorrelated matrix product operators
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Cited by in corpus (5)

• Towards Efficient Quantum Computing for Quantum Chemistry: Reducing Circuit Complexity with Transcorrelated and Adaptive Ansatz Techniques
• Compactification of Determinant Expansions via Transcorrelation
• Transcorrelated Theory with Pseudopotentials
• Slimmer Geminals For Accurate F12 Electronic Structure Models
• Towards Balanced Description of Ground and Excited States with Transcorrelated F12 Methods