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Solving linear equations to evolve the wave function in RT-TDDFT. #5925

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merged 5 commits into from
Feb 24, 2025

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The Crank-Nicolson propagator can evolve the wave function by solving linear equations instead of inverting matrices, which may provide more stability. Here is an implementation for the CPU.

@mohanchen mohanchen added the Features Needed The features are indeed needed, and developers should have sophisticated knowledge label Feb 24, 2025
@mohanchen mohanchen merged commit 107024c into deepmodeling:develop Feb 24, 2025
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