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arXiv · 2111.06665

Towards large-scale restricted active space calculations inspired by the Schmidt decomposition

Gergely Barcza·Miklós Antal Werner·Gergely Zaránd·Anton Pershin·Zsolt Benedek·Örs Legeza·Tibor Szilvási
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Abstract

We present an alternative, memory-efficient, Schmidt decomposition-based description of the inherently bipartite restricted active space (RAS) scheme, which can be implemented effortlessly within the density matrix renormalization group (DMRG) method via the dynamically extended active space procedure. Benchmark calculations are compared against state-of-the-art results of C$_2$ and Cr$_2$, which are notorious for their multi-reference character. Our results for ground and excited states together with spectroscopic constants demonstrate that the proposed novel approach, dubbed as DMRG-RAS, which is variational and free of uncontrolled method errors, has the potential to outperfom conventional methods for strongly correlated molecules.

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Gergely Barcza, Miklós Antal Werner, Gergely Zaránd, Anton Pershin, Zsolt Benedek, Örs Legeza, Tibor Szilvási. 2021-11-12. Towards large-scale restricted active space calculations inspired by the Schmidt decomposition. https://doi.org/10.1021/acs.jpca.2c05952

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