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20132026
most citedA Simple Generalized Gradient Approximation for the Non-interacting Kinetic Energy Density Functional

122 citations · 458 across the 14 of their papers we have counts for

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cond-mat.mtrl-sci2026

Finite-temperature adiabatic-connection reduced density-matrix functional theory: a unified framework for i-DMFT and TAO-DFT

Jingang Han, Huanjing Gong, Kai Luo +2

Accurately describing chemical bond breaking requires capturing strong/static electron correlation, a major challenge for single-reference self-consistent-field methods such as Har…

cond-mat.mtrl-sci2023★ 7 cited

First-principles thermal equation of state of fcc iridium

Kai Luo, Ruifeng Lu, R. E. Cohen

The thermal equation of states for fcc iridium (Ir) is obtained from first-principles molecular dynamics up to 3000 K and 540 GPa. The equation of state (EoS) is globally fitted to…