An algorithm is presented for estimating distribution complexity of electronic structure Hamiltonians, with O(N^3) entanglement estimation per fragment and quadratic/exponential reductions in distribution cost for quantum and classical interconnects.
An efficient algorithm for Cholesky decomposition of electron repulsion integrals
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abstract
We present an algorithm where only the Cholesky basis is determined in the decomposition procedure. This allows for improved screening and a partitioned matrix decomposition scheme, both of which significantly reduce memory usage and computational cost. After the basis has been determined, an inner projection technique is used to construct the Cholesky vectors. The algorithm extends the application range of the methodology and is well suited for multilevel methods. We apply the algorithm to systems with up to 80000 atomic orbitals.
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quant-ph 1years
2026 1verdicts
UNVERDICTED 1representative citing papers
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Distribution Complexity of Electronic Structure Simulations on Quantum Supercomputers
An algorithm is presented for estimating distribution complexity of electronic structure Hamiltonians, with O(N^3) entanglement estimation per fragment and quadratic/exponential reductions in distribution cost for quantum and classical interconnects.