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Updated: May 14, 2025
Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Density Matrix Renormalization Group Approach Based on the Coupled-Cluster Downfolded Hamiltonians
Nicholas Bauman1, Libor Veis2, Karol Kowalski1
1Physical Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99354, United States.
Abstract:
This study integrates a Hermitian coupled-cluster downfolding technique with the Density Matrix Renormalization Group (DMRG) method to accurately treat both static and dynamic correlations in complex electronic systems. By calculating ground-state energies of active-space Hamiltonians via DMRG, we achieve efficient and accurate simulations of strongly correlated systems, demonstrated on molecular benchmarks including N2, benzene, porphyrin, and tetramethyleneethane. This combined approach offers a promising advancement in computational chemistry for complex chemical processes.
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