<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi>F</mml:mi></mml:math>center in lithium fluoride revisited: Comparison of solid-state physics and quantum-chemistry approaches

We revisit the theoretical description of the $F$ color center in lithium fluoride employing advanced complementary ab initio techniques. We compare the results from periodic supercell calculations involving density-functional theory (DFT) and post-DFT techniques with those from the embedded-cluster approach involving quantum-chemical many-electron wave-function techniques. These alternative approaches yield results in good agreement with each other and with the experimental data provided that correlation effects are properly taken into account.