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physics.comp-ph2020
Portably parallel construction of a CI wave function from a matrix-product state using the Charm++ framework
Ting Wang, Yingjin Ma, Lian Zhao +1
The constructions of configuration interaction (CI) expansions from a matrix-product state (MPS) involves numerous matrix operations and the skillful sampling of important configur…
physics.comp-ph2019
A Forecasting System of Computational Time of DFT/TDDFT Calculations under the Multiverse ansatz via Machine Learning and Cheminformatics
Shuo Ma, Yingjin Ma, Baohua Zhang +2
A top-level designed forecasting system for predicting computational times of density-functional theory (DFT)/time-dependent density-functional theory (TDDFT) calculations is prese…