most citedEfficient All-electron Hybrid Density Functionals for Atomistic Simulations Beyond 10,000 Atoms

40 citations · 42 across the 4 of their papers we have counts for

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physics.chem-ph2024

All-electron BSE@GW method with Numeric Atom-Centered Orbitals for Extended Systems

Ruiyi Zhou, Yi Yao, Volker Blum +2

Green's function theory has emerged as a powerful many-body approach not only in condensed matter physics but also in quantum chemistry in recent years. We have developed a new all…

physics.chem-ph2024★ 2 cited

Enhancing Reduced Density Matrix Functional Theory Calculations by Coupling Orbital and Occupation Optimizations

Yi-Fan Yao, Neil Qiang Su

Reduced density matrix functional theory (RDMFT) calculations are usually implemented in a decoupled manner, where the orbital and occupation optimizations are repeated alternately…