Coherent heat-bath configuration interaction with many-body perturbation theory for multivalent atoms
Abstract
Combinatorial growth of configuration-interaction spaces limits accurate calculations as the valence-electron number and orbital space increase. To reduce the size of the configuration-interaction space, we develop coherent heat-bath configuration interaction in a configuration-state-function basis and combine it with many-body perturbation theory. Configurations are selected by thresholding their coherent couplings to target wave functions, and a perturbative correction recovers residual valence correlation. For Al, a stringent threshold gives about 16-37 fold compression with excitation-energy deviations from the uncompressed calculations below 0.74 /cm; a looser threshold gives 63-113 fold compression with a maximum deviation of 18.22 /cm. For Si and P, roughly threefold to eightfold compression is achieved with maximum relative deviations of approximately 0.70% and 0.32%, respectively, for optical excitation energies. The perturbative correction improves the accuracy of all calculated total energies. These results support extending the method to high-precision calculations in more complex atomic systems.
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BibTeX
@misc{yu2026coherent,
title = {{Coherent heat-bath configuration interaction with many-body perturbation theory for multivalent atoms}},
author = {Shi-Cheng Yu and Zhen-Xiang Zhong and Cheng-Bin Li},
howpublished = {arXiv},
year = {2026},
month = nov,
doi = {10.48550/arxiv.2611.00731},
eprint = {2611.00731},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2611.00731},
}
RIS
TY - UNPB
TI - Coherent heat-bath configuration interaction with many-body perturbation theory for multivalent atoms
AU - Shi-Cheng Yu
AU - Zhen-Xiang Zhong
AU - Cheng-Bin Li
PY - 2026
DA - 2026/11/01
PB - arXiv
DO - 10.48550/arxiv.2611.00731
UR - https://arxiv.org/abs/2611.00731
AB - Combinatorial growth of configuration-interaction spaces limits accurate calculations as the valence-electron number and orbital space increase. To reduce the size of the configuration-interaction space, we develop coherent heat-bath configuration interaction in a configuration-state-function basis and combine it with many-body perturbation theory. Configurations are selected by thresholding their coherent couplings to target wave functions, and a perturbative correction recovers residual valence correlation. For Al, a stringent threshold gives about 16-37 fold compression with excitation-energy deviations from the uncompressed calculations below 0.74 /cm; a looser threshold gives 63-113 fold compression with a maximum deviation of 18.22 /cm. For Si and P, roughly threefold to eightfold compression is achieved with maximum relative deviations of approximately 0.70% and 0.32%, respectively, for optical excitation energies. The perturbative correction improves the accuracy of all calculated total energies. These results support extending the method to high-precision calculations in more complex atomic systems.
ER -