Local Orbitals in Quantum Chemistry
نویسندگان
چکیده
The concept and use of local orbitals are deeply connected to the history Quantum Chemistry. Indeed, most types bonds explained through bonding antibonding orbitals. We describe here main procedures that can be used obtain localized After a brief description underlying formalism, different algorithms compared application simple systems. It is possible, in this way, emphasize advantages inconveniences approaches.
منابع مشابه
Orbitals in Quantum Chemistry
Orbitals, on the one hand, are often considered as auxiliary quantities without physical meaning for various reasons. Slater determinants, e.g., Hartree-Fock or Kohn-Sham determinants, are invariant with respect to unitary transformations of the occupied orbitals. Within densityfunctional theory (DFT) orbitals frequently are considered as quantities that merely generate the electron density but...
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ژورنال
عنوان ژورنال: Lecture notes in chemistry
سال: 2021
ISSN: ['2192-6603', '0342-4901']
DOI: https://doi.org/10.1007/978-3-030-67262-1_3