1 citations · 1 across the 1 of their papers we have counts for
9 papers
Study of the triangular-lattice Hubbard model with constrained-path quantum Monte Carlo
Shu Fay Ung, Ankit Mahajan, David R. Reichman
We benchmark constrained-path Monte Carlo (CPMC) on the triangular-lattice Hubbard model for several fillings and values and show that symmetry-adapted trial wave functions sub…
Size Extensive Auxiliary-Field Quantum Monte Carlo with Perturbative Coupled Cluster Trial Wavefunction
Yichi Zhang, Ankit Mahajan, Yann Damour +1
In this work, we develop a size extensive Auxiliary-Field Quantum Monte Carlo (AFQMC) approach that scales as for local energy evaluation by treating the Coupled Cluster S…
Nuclear gradients from auxiliary-field quantum Monte Carlo and their application in geometry optimization and transition state search
Jo S. Kurian, Ankit Mahajan, Sandeep Sharma
In this article, we present a method for computing accurate and scalable nuclear forces within the phaseless auxiliary-field quantum Monte Carlo (AFQMC) framework. Our approach lev…
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…
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…