8 papers
Analytic nuclear gradients including oriented external electric fields in a molecule-fixed frame
Duc Anh Lai, Devin A. Matthews
Electric field-assisted chemistry has attracted much attention in recent years, particularly in the context of oriented external electric fields for controlling molecular structure…
A Density-Based Continuous Local Symmetry Measure
Duc Anh Lai, Devin A. Matthews
Although continuous symmetry theory has attracted increasing attention in modern chemistry, local symmetry remains under-investigated. As a consequence, the relationship between sy…
On the existence of distinct equilibrium configurations under orienting external electric fields
Duc Anh Lai, Devin A. Matthews
Oriented external electric fields (OEEFs) are ubiquitous in chemistry; however, the effects of fields applied in different directions on molecular systems remain underexplored. A m…
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…
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…