33 citations · 44 across the 3 of their papers we have counts for
3 papers
High-Throughput Condensed-Phase Hybrid Density Functional Theory for Large-Scale Finite-Gap Systems: The SeA Approach
Hsin-Yu Ko, Marcos F. Calegari Andrade, Zachary M. Sparrow +2
High-throughput DFT calculations are key to screening existing/novel materials, sampling potential energy surfaces, and generating quantum mechanical data for machine learning. By…
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…
NENCI-2021 Part I: A Large Benchmark Database of Non-Equilibrium Non-Covalent Interactions Emphasizing Close Intermolecular Contacts
Zachary M. Sparrow, Brian G. Ernst, Paul T. Joo +2
In this work, we present NENCI-2021, a benchmark database of approximately non-equilibrium non-covalent interaction energies for a large and diverse selection of intermolec…