The Journal of chemical physics
Excited states in auxiliary field quantum Monte Carlo.
Ankit Mahajan, Sandeep Sharma, Shiwei Zhang, David R Reichman
Published: 202610.1063/5.0302374
Abstract
We systematically investigate the calculation of excited states in quantum chemistry using auxiliary field quantum Monte Carlo (AFQMC). Symmetry allows targeting of the lowest triplet excited states in AFQMC based on restricted open-shell determinant…
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