Variational Quantum Chemistry Programs in JaqalPaq
نویسندگان
چکیده
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: Entropy
سال: 2021
ISSN: 1099-4300
DOI: 10.3390/e23060657