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Massively-Parallel Real-Time TDDFT Modules for Non-Equilibrium Electron Dynamics

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posted on 2018-04-23, 16:10 authored by Yosuke KanaiYosuke Kanai, yi yao, alina kononov, erik draeger, andre schleife
Our goal is to build, test, and broadly disseminate new software capabilities for the real-time time-dependent density function theory (RT-TDDFT) simulations in the massively parallel open-source Qb@ll code, via mitigating two pressing limitations: (i) Large computational cost due to small time steps needed to control the numerical error of real-time integration. (ii) Limited accuracy of the electronic structure computed by commonly used exchange-correlation approximations.

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NSF: OAC-1740204, OAC-1740219

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    NSF-SI2-2018-TalkComputational Chemistry

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    CC BY 4.0

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