2 papers
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…
physics.chem-ph2025
Fokker-Planck equation governing the distribution of walkers in AFQMC
Alfred Li, Ankit Mahajan, Sandeep Sharma
Auxiliary-field quantum Monte Carlo (AFQMC) is typically formulated as an open-ended random walk in an overcomplete space of Slater determinants, implemented through a Langevin equ…