5 papers
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…
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…
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…
Prospects for rank-reduced CCSD(T) in the context of high-accuracy thermochemistry
Tingting Zhao, James H. Thorpe, Devin A. Matthews
Obtaining sub-chemical accuracy (1 kJ mol) for reaction energies of medium-sized gas-phase molecules is a longstanding challenge in the field of thermochemical modeling. T…
Factorized Quadruples and a Predictor of Higher-Level Correlation in Thermochemistry
James H. Thorpe, Zachary W. Windom, Rodney J. Bartlett +1
Coupled cluster theory has had a momentous impact on the ab initio prediction of molecular properties, and remains a staple ingratiate in high-accuracy thermochemical model chemist…