31 citations · 31 across the 3 of their papers we have counts for
9 papers · 1 filter
Continuous Local Symmetry: Connection to Reactivity and Recognition
Duc Anh Lai, Devin A. Matthews
Symmetry is one of the most beautiful yet mysterious concepts in science. In chemical systems, presence of local symmetries at specific fragments often serve as driving forces behi…
Tensor Hypercontraction Error Correction Using Regression
Ishna Satyarth, Eric C. Larson, Devin A. Matthews
Wavefunction-based quantum methods are some of the most accurate tools for predicting and analyzing the electronic structure of molecules, in particular for accounting for dynamica…
On the Functional Dependence of Transition-Potential Coupled Cluster
Alexis A. A. Delgado, Devin A. Matthews
Orbital relaxation of the core region is a primary source of error in the computation of core ionization and core excitation energies. Recently, Transition-Potential Coupled Cluste…
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…
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…