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physics.comp-ph2024★ 9 cited
Simulation of 24,000 Electrons Dynamics: Real-Time Time-Dependent Density Functional Theory (TDDFT) with the Real-Space Multigrids (RMG)
Jacek Jakowski, Wenchang Lu, Emil Briggs +4
We present the theory, implementation, and benchmarking of a real-time time-dependent density functional theory (RT-TDDFT) module within the RMG code, designed to simulate the elec…
physics.comp-ph2024★ 3 cited
Enhanced Twist-Averaging Technique for Magnetic Metals: Applications using Quantum Monte Carlo
Abdulgani Annaberdiyev, Panchapakesan Ganesh, Jaron T. Krogel
We propose an improved twist-averaging scheme for quantum Monte Carlo methods that use converged Kohn-Sham or Hartree-Fock orbitals as the reference. This twist-averaging technique…