88 citations · 587 across the 37 of their papers we have counts for
6 papers · 1 filter
Enhancing the Accuracy of XPS Calculations: Exploring Hybrid Basis Set Schemes for CVS-EOMIP-CCSD Calculations
Alexis A. A. Delgado, Devin A. Matthews
Reliable computational methodologies and basis sets for modeling x-ray spectra are essential for extracting and interpreting electronic and structural information from experimental…
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…
Analytic gradients for equation-of-motion coupled cluster with single, double, and perturbative triple excitations
Tingting Zhao, Devin A. Matthews
Understanding the process of molecular photoexcitation is crucial in various fields, including drug development, materials science, photovoltaics, and more. The electronic vertical…