17 citations · 46 across the 13 of their papers we have counts for
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Evaluating Multiconfigurational Trials for Accurate Phaseless Auxiliary-Field Quantum Monte Carlo on 3d Transition Metal Complexes
Hung T. Vuong, Ankit Mahajan, John L. Weber +3
In this study, we evaluate multi-configurational trial wave function protocols for phaseless auxiliary field quantum Monte Carlo (ph-AFQMC) on transition metal containing systems.…
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…
Mixed Quantum-Classical Methods for Polaron Spectral Functions
Haimi Nguyen, Arkajit Mandal, Ankit Mahajan +1
In this work, using two distinct semiclassical approaches, namely the mean-field Ehrenfest (MFE) method and the mapping approach to surface hopping (MASH), we investigate the spect…