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20192025
most citedOn preconditioning the self-consistent field iteration in real-space Density Functional Theory

20 citations · 33 across the 14 of their papers we have counts for

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physics.chem-ph2024

SPARC-X-API: Versatile Python Interface for Real-space Density Functional Theory Calculations

Tian Tian, Lucas R Timmerman, Shashikant Kumar +3

Density Functional Theory (DFT) is the de facto workhorse for large-scale electronic structure calculations in chemistry and materials science. While plane-wave DFT implementations…

physics.chem-ph2023★ 1 cited

Kohn-Sham accuracy from orbital-free density functional theory via -machine learning

Shashikant Kumar, Xin Jing, John E. Pask +2

We present a -machine learning model for obtaining Kohn-Sham accuracy from orbital-free density functional theory (DFT) calculations. In particular, we employ a machine learned…