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20152025
most citedLarge-scale ab initio simulations based on systematically improvable atomic basis

4 citations · 5 across the 4 of their papers we have counts for

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physics.comp-ph2020★ 1 cited

Efficient Hybrid Density Functional Calculations for Large Periodic Systems Using Numerical Atomic Orbitals

Peize Lin, Xinguo Ren, Lixin He

We present an efficient, linear-scaling implementation for building the (screened) Hartree-Fock exchange (HFX) matrix for periodic systems within the framework of numerical atomic…