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cond-mat.mtrl-sci2026
Quantum Embedding from Molecular to Crystalline Environments at the Cost of a Gas-Phase Calculation
Manas Sharma, Marek Sierka
We present a direct-space formulation and implementation of quantum density functional theory (DFT) embedding for molecular active subsystems embedded in frozen environments (hosts…
cond-mat.mtrl-sci2024★ 47 cited
Structure and magnetic properties of (Fe2O3)n clusters (n = 1-5)
Andreas Erlebach, Carolin Hühn, Richard Jana +1
Global minimum structures of neutral (Fe2O3)n clusters with n = 1-5 were determined employing the genetic algorithm in combination with ab initio parameterized interatomic potentia…