From the 2 of 45 linked papers with an AI index.
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Enhancing the Efficiency of Time-Dependent Density Functional Theory Calculations of Dynamic Response Properties
Zhandos A. Moldabekov, Sebastian Schwalbe, Uwe Hernandez Acosta +4
X-ray Thomson scattering (XRTS) constitutes an essential technique for diagnosing material properties under extreme conditions, such as high pressures and intense laser heating. Ti…
Unlocking the Power of Orbital-Free Density Functional Theory to Explore the Electronic Structure Under Extreme Conditions
Cheng Ma, Qiang Xu, Zhenhao Zhang +8
Recent advances in X-ray free-electron laser diagnostics have enabled direct probing of the electronic structure under extreme pressures and temperatures, such as those encountered…
Orientational Effects in the Low Pair Continuum of Aluminium
Thomas Gawne, Zhandos A Moldabekov, Oliver S Humphries +6
We compare the predictions of the dynamic structure factor (DSF) of ambient polycrystalline aluminium from time-dependent density functional theory (TDDFT) in the pair continuum re…
Strong geometry dependence of the X-ray Thomson Scattering Spectrum in single crystal silicon
Thomas Gawne, Zhandos A. Moldabekov, Oliver S. Humphries +17
We report on results from an experiment at the European XFEL where we measured the x-ray Thomson scattering (XRTS) spectrum of single crystal silicon with ultrahigh resolution. Com…
Nonlocal vs Local Pseudopotentials Affect Kinetic Energy Kernels in Orbital-Free DFT
Zhandos A. Moldabekov, Xuecheng Shao, Michele Pavanello +2
The kinetic energy (KE) kernel, which is defined as the second order functional derivative of the KE functional with respect to density, is the key ingredient to the construction o…