Efficient and low-scaling linear-response time-dependent density functional theory implementation for core-level spectroscopy of large and periodic systems
Augustin Bussy, Jürg Hutter
Abstract
-edge are well described. We also demonstrate that the method is suitable for extended systems in periodic boundary conditions and measure a favorable sub-cubic scaling of the calculation cost with system size. We finally show that GPUs can be efficiently exploited and report speedups of up to a factor 2.
Topics & Concepts
Time-dependent density functional theoryScalingSpectroscopyCore (optical fiber)Density functional theoryLinear scaleStatistical physicsPhysicsMolecular physicsComputational physicsMathematicsChemical physicsQuantum mechanicsOpticsGeometryGeographyGeodesySpectroscopy and Quantum Chemical StudiesSpectroscopy and Laser ApplicationsAdvanced Chemical Physics Studies