Direct optimization method to study constrained systems within density-functional theory

By Qin Wu, T. Voorhis. 2005

430 citations recorded by the source corpus.

Subfields: Atomic and Molecular Physics, and Optics, Materials Chemistry, Molecular Biology

View Paper: https://www.semanticscholar.org/paper/20dd2adec3a0c1201a61c82c599f3251589aa37f

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In Materials Chemistry

1. V. Stavila
2. F. Léonard
3. M. Allendorf

Citations in the corpus

• Tunable Electrical Conductivity in Metal-Organic Framework Thin-Film Devices (2014, methodology): “The electronic coupling for the transfer of an electron from the MOF cluster to the bound TCNQ/F4TCNQ/H4-TCNQ molecule has been calculated using Hartree-Fock exchange within the constrained density functional theory (CDFT) formalisum (29).”