23 citations · 23 across the 1 of their papers we have counts for
2 papers
physics.chem-ph2024
An improved penalty-based excited-state variational Monte Carlo approach with deep-learning ansatzes
P. Bernát Szabó, Zeno Schätzle, Mike T. Entwistle +1
We introduce several improvements to the penalty-based variational quantum Monte Carlo (VMC) algorithm for computing electronic excited states of Entwistle [M. T.…
physics.chem-ph2023★ 23 cited
Linear-scaling local natural orbital CCSD(T) approach for open-shell systems: algorithm, benchmarks, and large-scale applications
P. Bernát Szabó, József Csóka, Mihály Kállay +1
The extension of the highly-optimized local natural orbital (LNO) CCSD(T) method is presented for high-spin open-shell molecules. The techniques enabling the outstanding efficiency…