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20112026
most citedRecent developments in the PySCF program package

1.2k citations · 3.4k across the 33 of their papers we have counts for

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physics.chem-ph2017★ 16 cited

Charge-transfer excited states: Seeking a balanced and efficient wave function ansatz in variational Monte Carlo

N. S. Blunt, Eric Neuscamman

We present a simple and efficient wave function ansatz for the treatment of excited charge-transfer states in real-space quantum Monte Carlo methods. Using the recently-introduced…

physics.comp-ph2017★ 57 cited

Density matrices in full configuration interaction quantum Monte Carlo: Excited states, transition dipole moments and parallel distribution

N. S. Blunt, George H. Booth, Ali Alavi

We present developments in the calculation of reduced density matrices (RDMs) in the full configuration interaction quantum Monte Carlo (FCIQMC) method. An efficient scheme is desc…