3.1k citations · 3.3k across the 9 of their papers we have counts for
11 papers
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…
Position measurement-induced collapse states: Proposal of an experiment
Moncy V. John, Kiran Mathew
The quantum mechanical treatment of diffraction of particles, based on the standard postulates of quantum mechanics and the postulate of existence of quantum trajectories, leads to…
Position Measurement-Induced Collapse: A Unified Quantum Description of Fraunhofer and Fresnel Diffractions
Moncy V John, Kiran Mathew
Position measurement-induced collapse states are shown to provide a unified quantum description of diffraction of particles passing through a single slit. These states, which we he…
Interfering Quantum Trajectories Without Which-Way Information
Kiran Mathew, Moncy V. John
Quantum trajectory-based descriptions of interference between two coherent stationary waves in a double-slit experiment are presented, as given by the de Broglie-Bohm (dBB) and mod…
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…