The Liouville-Lanczos implementation of LR-TDDFT reproduces PAW-LR-TDDFT and path integral Monte Carlo benchmarks for warm dense matter, and accesses high wavenumbers and wide frequency ranges without empty bands.
Unraveling electronic correlations in warm dense quantum plasmas
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abstract
The study of matter at extreme densities and temperatures has emerged as a highly active frontier at the interface of plasma physics, material science and quantum chemistry with direct relevance for planetary modeling and inertial confinement fusion. A particular feature of such warm dense matter is the complex interplay of strong Coulomb interactions, quantum effects, and thermal excitations, rendering its rigorous theoretical description a formidable challenge. Here, we report a breakthrough in path integral Monte Carlo simulations that allows us to unravel this intricate interplay for light elements without nodal restrictions. This new capability gives us access to electronic correlations previously unattainable. As an example, we apply our method to strongly compressed beryllium to describe x-ray Thomson scattering (XRTS) data obtained at the National Ignition Facility. We find excellent agreement between simulation and experiment. Our analysis shows an unprecedented level of consistency for independent observations without the need for any empirical input parameters.
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Applying the Liouville-Lanczos Method of Time-Dependent Density-Functional Theory to Warm Dense Matter
The Liouville-Lanczos implementation of LR-TDDFT reproduces PAW-LR-TDDFT and path integral Monte Carlo benchmarks for warm dense matter, and accesses high wavenumbers and wide frequency ranges without empty bands.