1 citations · 1 across the 2 of their papers we have counts for
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-ph2024★ 1 cited
Beyond CCSD(T) accuracy at lower scaling with auxiliary field quantum Monte Carlo
Ankit Mahajan, James H. Thorpe, Jo S. Kurian +3
We introduce a black-box auxiliary field quantum Monte Carlo (AFQMC) approach to perform highly accurate electronic structure calculations using configuration interaction singles a…