28 citations · 51 across the 7 of their papers we have counts for
3 papers · 1 filter
Vibrationally Resolved Coupled Cluster X-Ray Absorption Spectra from Vibrational Configuration Interaction Anharmonic Calculations
Torsha Moitra, Diana Madsen, Ove Christiansen +1
Vibrationally resolved near-edge x-ray absorption spectra at the K-edge for a number of small molecules have been computed from anharmonic vibrational configuration interaction cal…
Bypassing the computational bottleneck of quantum-embedding theories for strong electron correlations with machine learning
John Rogers, Tsung-Han Lee, Sahar Pakdel +5
A cardinal obstacle to performing quantum-mechanical simulations of strongly-correlated matter is that, with the theoretical tools presently available, sufficiently-accurate comput…
Adaptive Density-Guided Approach to Double Incremental Potential Energy Surface Construction
Denis G. Artiukhin, Emil Lund Klinting, Carolin König +1
We present a combination of the recently developed double incremental expansion of potential energy surfaces with the well-established adaptive density-guided approach to grid cons…