209 citations · 510 across the 9 of their papers we have counts for
9 papers
Orbitally-Resolved Mechanical Properties of Solids from Maximally Localized Wannier Functions
Ethan T. Ritz, Guru Khalsa, Hsin-Yu Ko +3
We present a technique for partitioning the total energy from a semi-local density functional theory calculation into contributions from individual electronic states in a localized…
Range-Separated Hybrid Functional Pseudopotentials
Yang Yang, Georgia Prokopiou, Tian Qiu +4
Consistency between the exchange-correlation (xc) functional used during pseudopotential construction and planewave-based electronic structure calculations is important for an accu…
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…
QM7-X: A comprehensive dataset of quantum-mechanical properties spanning the chemical space of small organic molecules
Johannes Hoja, Leonardo Medrano Sandonas, Brian G. Ernst +3
We introduce QM7-X, a comprehensive dataset of 42 physicochemical properties for 4.2 M equilibrium and non-equilibrium structures of small organic molecules with up to se…
Predicting molecular dipole moments by combining atomic partial charges and atomic dipoles
Max Veit, David M. Wilkins, Yang Yang +2
The molecular dipole moment () is a central quantity in chemistry. It is essential in predicting infrared and sum-frequency generation spectra, as well as induction a…
Accurate molecular polarizabilities with coupled-cluster theory and machine learning
David M. Wilkins, Andrea Grisafi, Yang Yang +3
The molecular polarizability describes the tendency of a molecule to deform or polarize in response to an applied electric field. As such, this quantity governs key intra- and inte…
Coherent Atomically-Thin Superlattices with Engineered Strain
Saien Xie, Lijie Tu, Yimo Han +7
Epitaxy forms the basis of modern electronics and optoelectronics. We report coherent atomically-thin superlattices, in which different transition metal dichalcogenide monolayers--…