On July 3rd, 2020, at 3:30 pm Velocity jumps: an alternative to multi-time step integrators. Abstract: Simulating motion of nuclei (following e.g. the Langevin dynamics) requires to compute forces at each time-step, which is numerically demanding. The goal of a...
On June 26, 2020, at 3:30 pm Insight-driven design of novel SCF preconditioning strategies for mixed systems: A DFTK case-study. Abstract: Progress in density-functional theory is often the outcome of efforts involving physically sound approximate models,...
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