Tag: Ab initio
Method speeds up TDDFT calculations for XRTS analysis
What the study found The study found a broadly applicable method for improving the efficiency of time-dependent density functional theory (TDDFT) calculations used to model X-ray Thomson scattering (XRTS) and related dynamic material properties. The authors report speed-ups of up to an order of magnitude without introducing any significant bias. Why the authors say this…
First ab initio nuclear Schiff moment calculated for 19F
First ab initio nuclear calculation of fluorine-19 Schiff moment reveals new constraints on fundamental symmetry violations through precision molecular spectroscopy measurements.
