405 citations · 1k across the 13 of their papers we have counts for
13 papers
MatterSim-MT: A multi-task foundation model for in silico materials characterization
Han Yang, Xixian Liu, Chenxi Hu +25
Accurate property characterization is a major bottleneck in materials design. While first-principles methods and task-specific machine-learning models have driven important progres…
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…
JDFTx: software for joint density-functional theory
Ravishankar Sundararaman, Kendra Letchworth-Weaver, Kathleen A. Schwarz +3
Density-functional theory (DFT) has revolutionized computational prediction of atomic-scale properties from first principles in physics, chemistry and materials science. Continuing…
Structure of the photo-catalytically active surface of SrTiO3
Manuel Plaza, Xin Huang, J. Y. Peter Ko +10
A major goal of energy research is to use visible light to cleave water directly, without an applied voltage, into hydrogen and oxygen. Since the initial reports of the ultraviolet…
Anatase TiO Nanowires Functionalized by Organic Sensitizers for Solar Cells : A Screened Coulomb Hybrid Density Functional Study
Hatice Unal, Deniz Gunceler, Oguz Gulseren +2
The adsorption of two different organic molecules cyanidin glucoside (COH) and TA-St-CA on anatase (101) and (001) nanowires have been investigated using the s…
Stability and surface diffusion at lithium-electrolyte interphases with connections to dendrite suppression
Yalcin Ozhabes, Deniz Gunceler, T. A. Arias
This work presents an ab initio exploration of fundamental mechanisms with direct relevance to dendrite formation at lithium-electrolyte interfaces. Specifically, we explore surfac…