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physics.chem-ph2025
Excited states in auxiliary field quantum Monte Carlo
Ankit Mahajan, Sandeep Sharma, Shiwei Zhang +1
We systematically investigate the calculation of excited states in quantum chemistry using auxiliary field quantum Monte Carlo (AFQMC). Symmetry allows targeting of the lowest trip…
physics.chem-ph2024★ 7 cited
Phaseless auxiliary-field quantum Monte Carlo method for cavity-QED matter systems
Lukas Weber, Leonardo dos Anjos Cunha, Miguel A. Morales +2
We present a generalization of the phaseless auxiliary-field quantum Monte Carlo (AFQMC) method to cavity quantum-electrodynamical (QED) matter systems. The method can be formulate…