5 papers · 1 filter
Approximating Hartree-Fock theory via an efficiently local reformulation
Trine Kay Quady, Eric Neuscamman
We explore a reorganized framework for the Hartree Fock equations that allows varying patterns of locality to be imposed on the molecular orbitals while maintaining a highly effici…
Selectively enabling linear combination of atomic orbital coefficients to improve linear method optimizations in variational Monte Carlo
Trine Kay Quady, Eric Neuscamman
Second order stochastic optimization methods, such as the linear method, couple the updates of different parameters and, in so doing, allow statistical uncertainty in one parameter…
Aufbau suppressed coupled cluster as a post-linear-response method
Trine Kay Quady, Harrison Tuckman, Eric Neuscamman
We investigate the ability of Aufbau suppressed coupled cluster theory to act as a post-linear-response correction to widely used linear response methods for electronically excited…
Method-independent cusps for atomic orbitals in quantum Monte Carlo
Trine Kay Quady, Sonja Bumann, Eric Neuscamman
We present an approach for augmenting Gaussian atomic orbitals with correct nuclear cusps. Like the atomic orbital basis set itself, and unlike previous cusp corrections, this appr…
CASE21: Uniting Non-Empirical and Semi-Empirical Density Functional Approximation Strategies using Constraint-Based Regularization
Zachary M. Sparrow, Brian G. Ernst, Trine K. Quady +1
In this work, we present a general framework that unites the two primary strategies for constructing density functional approximations (DFAs): non-empirical (NE) constraint satisfa…