129 citations · 281 across the 20 of their papers we have counts for
7 papers · 1 filter
Accurate and scalable exchange-correlation with deep learning
Giulia Luise, Chin-Wei Huang, Thijs Vogels +25
Density Functional Theory (DFT) underpins much of modern computational chemistry and materials science. Yet, the reliability of DFT-derived predictions of experimentally measurable…
Acceleration without Disruption: DFT Software as a Service
Fusong Ju, Xinran Wei, Lin Huang +13
Density functional theory (DFT) has been a cornerstone in computational chemistry, physics, and materials science for decades, benefiting from advancements in computational power a…
Approximate Exponential Integrators for Time-Dependent Equation-of-Motion Coupled Cluster Theory
David B. Williams-Young, Stephen Yuwono, A. Eugene DePrince +1
With growing demand for time-domain simulations of correlated many-body systems, the development of efficient and stable integration schemes for the time-dependent Schrödinger equa…
Using Diffusion Maps to Analyze Reaction Dynamics for a Hydrogen Combustion Benchmark Dataset
Taehee Ko, Joseph Heindel, Xingyi Guan +3
We use local diffusion maps to assess the quality of two types of collective variables (CVs) for a recently published hydrogen combustion benchmark dataset~\cite{guan2022benchmark}…
A Parallel, Distributed Memory Implementation of the Adaptive Sampling Configuration Interaction Method
David B. Williams-Young, Norm M. Tubman, Carlos Mejuto-Zaera +1
Many-body simulations of quantum systems is an active field of research that involves many different methods targeting various computing platforms. Many methods commonly employed,…
The Effect of Geometry, Spin and Orbital Optimization in Achieving Accurate, Fully-Correlated Results for Iron-Sulfur Cubanes
Carlos Mejuto-Zaera, Demeter Tzeli, David Williams-Young +6
Iron-sulfur clusters comprise an important functional motif of the catalytic centers of biological systems, capable of enabling important chemical transformations at ambient condit…
The Chronus Quantum (ChronusQ) Software Package
David B. Williams-Young, Alessio Petrone, Shichao Sun +12
The Chronus Quantum (ChronusQ) software package is an open source (under the GNU General Public License v2) software infrastructure which targets the solution of challenging proble…