699 citations · 2.4k across the 17 of their papers we have counts for
17 papers
From Knowledge to Action: Outcomes of the 2025 Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry
Aritra Roy, Kevin Shen, Andrew MacBride +350
Large language models (LLMs) are rapidly changing how researchers in materials science and chemistry discover, organize, and act on scientific knowledge. This paper analyzes a broa…
Multi-Agent Orchestration for High-Throughput Materials Screening on a Leadership-Class System
Thang Duc Pham, Harikrishna Tummalapalli, Fakhrul Hasan Bhuiyan +5
The integration of Artificial Intelligence (AI) with High-Performance Computing (HPC) is transforming scientific workflows from human-directed pipelines into adaptive systems capab…
Reciprocal Space Attention for Learning Long-Range Interactions
Hariharan Ramasubramanian, Alvaro Vazquez-Mayagoitia, Ganesh Sivaraman +1
Machine learning interatomic potentials (MLIPs) have revolutionized the modeling of materials and molecules by directly fitting to ab initio data. However, while these models excel…
An Experimentally Driven Automated Machine Learned lnter-Atomic Potential for a Refractory Oxide
Ganesh Sivaraman, Leighanne Gallington, Anand Narayanan Krishnamoorthy +4
Understanding the structure and properties of refractory oxides are critical for high temperature applications. In this work, a combined experimental and simulation approach uses a…
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…
NWChem: Past, Present, and Future
E. Aprà, E. J. Bylaska, W. A. de Jong +111
Specialized computational chemistry packages have permanently reshaped the landscape of chemical and materials science by providing tools to support and guide experimental efforts…
ELSI -- An Open Infrastructure for Electronic Structure Solvers
Victor Wen-zhe Yu, Carmen Campos, William Dawson +16
Routine applications of electronic structure theory to molecules and periodic systems need to compute the electron density from given Hamiltonian and, in case of non-orthogonal bas…
Machine Learning Inter-Atomic Potentials Generation Driven by Active Learning: A Case Study for Amorphous and Liquid Hafnium dioxide
Ganesh Sivaraman, Anand Narayanan Krishnamoorthy, Matthias Baur +5
We propose a novel active learning scheme for automatically sampling a minimum number of uncorrelated configurations for fitting the Gaussian Approximation Potential (GAP). Our act…
Genarris 2.0: A Random Structure Generator for Molecular Crystals
Rithwik Tom, Timothy Rose, Imanuel Bier +3
Genarris is an open-source Python package for generating random molecular crystal structures with physical constraints for seeding crystal structure prediction algorithms and train…
Genarris: Random Generation of Molecular Crystal Structures and Fast Screening with a Harris Approximation
Xiayue Li, Farren S. Curtis, Timothy Rose +5
We present Genarris, a Python package that performs configuration space screening for molecular crystals of rigid molecules by random sampling with physical constraints. For fast e…
Tunable Semiconductors: Control over Carrier States and Excitations in Layered Hybrid Organic-Inorganic Perovskites
Chi Liu, William Huhn, Ke-Zhao Du +6
For a class of 2D hybrid organic-inorganic perovskite semiconductors based on -conjugated organic cations, we predict quantitatively how varying the organic and inorganic compon…
GAtor: A First Principles Genetic Algorithm for Molecular Crystal Structure Prediction
Farren Curtis, Xiayue Li, Timothy Rose +4
We present the implementation of GAtor, a massively parallel, first principles genetic algorithm (GA) for molecular crystal structure prediction. GAtor is written in Python and cur…
Normal Auger processes with ultrashort x-ray pulses in Neon
Raymond Sullivan, Junteng Jia, Alvaro Vazquez-Mayagoitia +1
Modern x-ray sources enable the production of coherent x-ray pulses with a pulse duration in the same order as the characteristic lifetimes of core-hole states of atoms and molecul…
ELSI: A Unified Software Interface for Kohn-Sham Electronic Structure Solvers
Victor Wen-zhe Yu, Fabiano Corsetti, Alberto García +12
Solving the electronic structure from a generalized or standard eigenproblem is often the bottleneck in large scale calculations based on Kohn-Sham density-functional theory. This…
MADNESS: A Multiresolution, Adaptive Numerical Environment for Scientific Simulation
Robert J. Harrison, Gregory Beylkin, Florian A. Bischoff +22
MADNESS (multiresolution adaptive numerical environment for scientific simulation) is a high-level software environment for solving integral and differential equations in many dime…
Machine Learning of Molecular Electronic Properties in Chemical Compound Space
Grégoire Montavon, Matthias Rupp, Vivekanand Gobre +5
The combination of modern scientific computing with electronic structure theory can lead to an unprecedented amount of data amenable to intelligent data analysis for the identifica…
Norm-conserving pseudopotentials with chemical accuracy compared to all-electron calculations
Alexander Willand, Yaroslav O. Kvashnin, Luigi Genovese +5
By adding a non-linear core correction to the well established Dual Space Gaussian type pseudopotentials for the chemical elements up to the third period, we construct improved pse…