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Low scaling excited state calculation using block interaction product state
[post]
2021
unpublished
We develop an automatic and efficient scheme for the accurate construction of the bases for excitonic models, which can enable "black-box" excited state structure calculations for large molecular systems. These new and optimized bases, which are named as block interaction product state (BIPS), can be expressed as the direct products of the local states for each chromophore. Each chromophore's local states are selected by diagonalization of its reduced density matrix (RDM), which is obtained by
doi:10.26434/chemrxiv-2021-pgk3x
fatcat:733zc5ckafbvlfg7xle2ikquti