Quantum Information-Assisted Complete Active Space Optimization (QICAS)

• URL: http://arxiv.org/abs/2309.01676v3
• Date: Wed, 18 Sep 2024 11:05:11 GMT
• Title: Quantum Information-Assisted Complete Active Space Optimization (QICAS)
• Authors: Lexin Ding, Stefan Knecht, Christian Schilling,
• Abstract summary: We propose an information-assisted complete correlation space selection scheme (QICAS) What sets QICAS apart is the use of unique measures in quantum information that assess the correlation in an unambiguous manner and an orbital optimization step. Our study validates a profound empirical conjecture: the optimal non-active spaces predominantly those that contain the entanglement entanglement.
• Score: 1.2289361708127877
• License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/
• Abstract: Automated active space selection is arguably one of the most challenging and essential aspects of multiconfigurational methods. In this work we propose an effective quantum information-assisted complete active space optimization (QICAS) scheme. What sets QICAS apart from other correlation-based selection schemes is (i) the use of unique measures from quantum information that assess the correlation in electronic structures in an unambiguous and predictive manner, and (ii) an orbital optimization step that minimizes the correlation discarded by the active space approximation. Equipped with these features QICAS yields for smaller correlated molecules sets of optimized orbitals with respect to which the CASCI energy reaches the corresponding CASSCF energy within chemical accuracy. For more challenging systems such as the Chromium dimer, QICAS offers an excellent starting point for CASSCF by greatly reducing the number of iterations required for numerical convergence. Accordingly, our study validates a profound empirical conjecture: the energetically optimal non-active spaces are predominantly those that contain the least entanglement.

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