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physics.chem-ph2026
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…
cond-mat.str-el2026★ 1 cited
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…
physics.chem-ph2026
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…