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physics.chem-ph2019★ 28 cited
Multireference configuration interaction and perturbation theory without reduced density matrices
Ankit Mahajan, Nick S. Blunt, Iliya Sabzevari +1
The computationally expensive evaluation and storage of high-rank reduced density matrices (RDMs) has been the bottleneck in the calculation of dynamic correlation for multireferen…
physics.chem-ph2018
Faster and lower scaling orbital-space Variational Monte Carlo
Iliya Sabzevari, Sandeep Sharma
In this work, we introduce three algorithmic improvements to reduce the cost and improve the scaling of orbital space variational Monte Carlo (VMC). First, we show that by appropri…