Citation data is made available by participants in CrossRef’s Cited-by Linking service. For a more comprehensive list of citations to this article, users are encouraged to perform a search in SciFinder. Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, California 91125, United States Density functional theory (DFT) provides a formally exact framework for quantum embedding. The appearance of nonadditive kinetic energy contributions in this context poses significant challenges, but using optimized effective potential (OEP) methods, various groups have devised DFT-in-DFT methods that are equivalent to Kohn–Sham (KS) theory on the whole system. This being the case, we note that a very considerable simplification arises from doing KS theory instead. We then describe embedding schemes that enforce Pauli exclusion via a projection technique, completely avoiding numerically demanding OEP calculations. Illustrative applications are presented using DFT-in-DFT, wave-function-in-DFT, and wave-function-in-Hartree–Fock embedding, and using an embedded many-body expansion. Cited-by Linking service. For a more comprehensive list of citations to this article, users are encouraged to perform a search in Characterization of the Electrochemical Stability and Solvation Properties of Condensed-Phase Ethylene Carbonate and Dimethyl Carbonate Mixtures Magnetic Interactions in Molecules and Highly Correlated Materials: Physical Content, Analytical Derivation, and Rigorous Extraction of Magnetic Hamiltonians Extending the density functional embedding theory to finite temperature and an efficient iterative method for solving for embedding potentials Density functional theory embedding for correlated wavefunctions: Improved methods for open-shell systems and transition metal complexes We introduce embedded mean-field theory (EMFT), an approach that flexibly allows for the embedding of one mean-field theory in another without the need to specify or fix the number of particles in each subsystem. EMFT is simple, is well-defined without … Characterization of the Electrochemical Stability and Solvation Properties of Condensed-Phase Ethylene Carbonate and Dimethyl Carbonate Mixtures A central challenge in the refinement of lithium-ion batteries is to control cathode-induced oxidative decomposition of electrolyte solvents, such as ethylene carbonate (EC) and dimethyl carbonate (DMC). We study the oxidation potentials of neat EC, neat … We report quasi-ab initio correlated ground-state and excitation-energy calculations for agglomerates consisting of several molecules with total system sizes of up to more than one hundred atoms using a combination of a density-fitted, approximate second-… , 186404] from lattice models to the full chemical Hamiltonian. DMET allows the many-body embedding of arbitrary fragments of a quantum system, even when such fragments are … Source.