140 citations
- Lawrence Livermore National LaboratoryUS11 papers
- California Institute of TechnologyUS3 papers
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- University of WashingtonUS3 papers
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- Centre National de la Recherche ScientifiqueFR2 papers
- Google (United States)US2 papers
- GSI Helmholtz Centre for Heavy Ion ResearchDE2 papers
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4 papers · 1 filter
Heterostructure Engineering for Wurtzite LaN
Andrew J. E. Rowberg, Sai Mu, Chris G. Van de Walle
Wurtzite LaN (wz-LaN) is a semiconducting nitride with favorable piezoelectric and ferroelectric properties, making it promising for applications in electronics. We use first-princ…
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…
INQ, a modern GPU-accelerated computational framework for (time-dependent) density functional theory
Xavier Andrade, Chaitanya Das Pemmaraju, Alexey Kartsev +6
We present INQ, a new implementation of density functional theory (DFT) and time-dependent DFT (TDDFT) written from scratch to work on graphical processing units (GPUs). Besides GP…
Methane and carbon dioxide adsorption on edge-functionalized graphene: A comparative DFT study
Brandon C. Wood, Shreyas Y. Bhide, Debosruti Dutta +5
With a view towards optimizing gas storage and separation in crystalline and disordered nanoporous carbon-based materials, we use ab initio density functional theory calculations t…