3 papers
physics.chem-ph2025
Exploiting a Shortcoming of Coupled-Cluster Theory: The Extent of non-Hermiticity as a Diagnostic Indicator of Computational Accuracy
Kaila E. Weflen, Megan R. Bentley, James H. Thorpe +4
The fundamental non-Hermitian nature of the forms of coupled-cluster (CC) theory widely used in quantum chemistry has usually been viewed as a negative, but the present letter show…
physics.chem-ph2024
Beyond CCSD(T) accuracy at lower scaling with auxiliary field quantum Monte Carlo
Ankit Mahajan, James H. Thorpe, Jo S. Kurian +3
We introduce a black-box auxiliary field quantum Monte Carlo (AFQMC) approach to perform highly accurate electronic structure calculations using configuration interaction singles a…
physics.chem-ph2024
Spatial Signatures of Electron Correlation in Least-Squares Tensor Hyper-Contraction
Chao Yin, Sara Beth Becker, James H. Thorpe +1
Least Squares Tensor Hypercontraction (LS-THC) has received some attention in recent years as an approach to reduce the significant computational costs of wavefunction based method…