Systematically improvable excitonic Hamiltonians for electronic structure theory
نویسندگان
چکیده
منابع مشابه
Accurate and systematically improvable density functional theory embedding for correlated wavefunctions.
We analyze the sources of error in quantum embedding calculations in which an active subsystem is treated using wavefunction methods, and the remainder using density functional theory. We show that the embedding potential felt by the electrons in the active subsystem makes only a small contribution to the error of the method, whereas the error in the nonadditive exchange-correlation energy domi...
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ژورنال
عنوان ژورنال: Molecular Physics
سال: 2018
ISSN: 0026-8976,1362-3028
DOI: 10.1080/00268976.2018.1522003