most citedQuantum Simulation of an Extended Fermi-Hubbard Model Using a 2D Lattice of Dopant-based Quantum Dots

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physics.chem-ph2013★ 21 cited

Calculating Hyperfine Couplings in Large Ionic Crystals Containing Hundreds of QM Atoms: Subsystem DFT is the Key

Ruslan Kevorkyants, Xiqiao Wang, David M. Close +1

We present an application of the linear scaling Frozen Density Embedding (FDE) formulation of subsystem DFT to the calculation of isotropic hyperfine coupling constants (hfccs) of…