6 papers
Machine Learning to Predict Spectral Anisotropy in Valence-to-Core X-ray Emission Spectroscopy
Charles A. Cardot, John R. Tichenor, Seth M. Shjandemaar +3
Polarization analysis in x-ray spectroscopy provides an orientation dependent sensitivity to local bonding environments. For a cluster of atoms, polarization sensitivity is most of…
Negative Charge Transfer: Ground State Precursor towards High Energy Batteries
Eder G. Lomeli, Qinghao Li, Kuan H. Hsu +22
Modern energy applications, especially electric vehicles, demand high energy batteries. However, despite decades of intensive efforts, the highest energy density and commercially v…
X-ray Emission Spectropolarimetry of Strongly Anisotropic Single Crystal Systems using a Rowland Circle Geometry
Jared E. Abramson, Charles A. Cardot, Josh J. Kas +6
Polarization dependence has historically seen extensive use in x-ray spectroscopy to determine magnetic and local geometric properties, but more broadly as a way to gain extra sens…
Non-resonant two-photon x-ray absorption in Cu
J. J. Kas, J. J. Rehr, J. Stohr +1
We present a real-space Green's function theory and calculations of two-photon x-ray absorption (TPA). Our focus is on non-resonant K-shell TPA in metallic Cu, which has been obser…
Time-resolved X-ray Spectroscopy from the Atomic Orbital Ground State Up
Daniel Jost, Eder G. Lomeli, Ta Tang +6
X-ray spectroscopy has been a key method to determine ground and excited state properties of quantum materials with atomic specificity. Now, new x-ray facilities are opening the do…
Exploring the exact limits of the real-time equation-of-motion coupled cluster cumulant Green's functions
Bo Peng, Himadri Pathak, Ajay Panyala +3
In this paper, we analyze the properties of the recently proposed real-time equation-of-motion coupled-cluster (RT-EOM-CC) cumulant Green's function approach [J. Chem. Phys. 2020,…