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Uncertainty Quantification for Materials Properties in Density Functional Theory with k-Point Density
Joshua J. Gabriel, Faical Yannick C. Congo, Alexander Sinnott +4
Many computational databases emerged over the last five years that report material properties calculated with density functional theory. The properties in these databases are commo…
Automated Generation and Ensemble-Learned Matching of X-ray Absorption Spectra
Chen Zheng, Kiran Mathew, Chi Chen +9
We report the development of XASdb, a large database of computed reference X-ray absorption spectra (XAS), and a novel Ensemble-Learned Spectra IdEntification (ELSIE) algorithm for…
The conundrum of relaxation volumes in first-principles calculations of charge defects
Anuj Goyal, Kiran Mathew, Richard G. Hennig +6
The defect relaxation volumes obtained from density-functional theory (DFT) calculations of charged vacancies and interstitials are much larger than their neutral counterparts, see…
MPInterfaces: A Materials Project based Python Tool for High-Throughput Computational Screening of Interfacial Systems
Kiran Mathew, Arunima K. Singh, Joshua J. Gabriel +5
A Materials Project based open-source Python tool, MPInterfaces, has been developed to automate the high-throughput computational screening and study of interfacial systems. The fr…
Implicit self-consistent electrolyte model in plane-wave density-functional theory
Kiran Mathew, V. S. Chaitanya Kolluru, Srinidhi Mula +2
The ab-initio computational treatment of electrochemical systems requires an appropriate treatment of the solid/liquid interfaces. A fully quantum mechanical treatment of the inter…
Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways
Kiran Mathew, Ravishankar Sundararaman, Kendra Letchworth-Weaver +2
Solid-liquid interfaces are at the heart of many modern-day technologies and provide a challenge to many materials simulation methods. A realistic first-principles computational st…