215 citations · 1.1k across the 27 of their papers we have counts for
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Full spectrum optical constant interface to the Materials Project
J. J. Kas, F. D. Vila, C. D. Pemmaraju +4
Optical constants characterize the interaction of materials with light and are important properties in material design. Here we present a Python-based Corvus workflow for simulatio…
Advanced calculations of x-ray spectroscopies with FEFF10 and Corvus
J. J. Kas, F. D. Vila, J. J. Rehr +2
The real-space Green's function code FEFF has been extensively developed and used for calculations of x-ray and related spectra, including x-ray absorption (XAS), x-ray emission (X…
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…
Velocity-gauge real-time TDDFT within a numerical atomic orbital basis set
C. D. Pemmaraju, F. D. Vila, J. J. Kas +4
The interaction of laser fields with solid-state systems can be modeled efficiently within the velocity-gauge formalism of real-time time dependent density functional theory (RT-TD…
Cumulant expansion for phonon contributions to the electron spectral function
S. M. Story, J. J. Kas, F. D. Vila +2
We describe an approach for calculations of phonon contributions to the electron spectral function, including both quasiparticle properties and satellites. The method is based on a…
Accuracy of generalized gradient approximation functionals for density functional perturbation theory calculations
Lianhua He, Fang Liu, Geoffroy Hautier +6
We assess the validity of various exchange-correlation functionals for computing the structural, vibrational, dielectric, and thermodynamical properties of materials in the framewo…