8 citations · 10 across the 5 of their papers we have counts for
3 papers · 1 filter
Low-rank compression of two-electron reduced density matrices
Kemal Atalar, Hugh G. A. Burton, Andreas Grüneis +1
Two-body reduced density matrices (2RDMs) encode the essential two-electron physics of electronic states, but their quartic storage cost poses a major limitation in practical workf…
Fast and accurate nonadiabatic molecular dynamics enabled through variational interpolation of correlated electron wavefunctions
Kemal Atalar, Yannic Rath, Rachel Crespo-Otero +1
We build on the concept of eigenvector continuation to develop an efficient multi-state method for the rigorous and smooth interpolation of a small training set of many-body wavefu…
Interpolating many-body wave functions for accelerated molecular dynamics on the near-exact electronic surface
Yannic Rath, George H. Booth
While there have been many developments in computational probes of both strongly-correlated molecular systems and machine-learning accelerated molecular dynamics, there remains a s…