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- W2610987008 abstract "We improve the methodology to construct a complete active space-configuration interaction (CAS-CI) expansion for density-matrix renormalization group (DMRG) wave functions using a matrix-product state representation, inspired by the sampling-reconstructed CAS [SR-CAS; Boguslawski, K.; J. Chem. Phys. 2011, 134, 224101] algorithm. In our scheme, the genetic algorithm, in which the “crossover” and “mutation” processes can be optimized based on quantum information theory, is employed when reconstructing a CAS-CI-type wave function in the Hilbert space. Analysis of results for ground and excited state wave functions of conjugated molecules, transition metal compounds, and a lanthanide complex illustrate that our scheme is very efficient for searching the most important CI expansions in large active spaces." @default.
- W2610987008 created "2017-05-12" @default.
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- W2610987008 creator A5051482134 @default.
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- W2610987008 date "2017-09-27" @default.
- W2610987008 modified "2023-10-18" @default.
- W2610987008 title "Efficient Reconstruction of CAS-CI-Type Wave Functions for a DMRG State Using Quantum Information Theory and a Genetic Algorithm" @default.
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- W2610987008 doi "https://doi.org/10.1021/acs.jctc.7b00439" @default.
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