Effect of Exact Exchange on the Energy Landscape in Self-Consistent Field Theory

Effect of Exact Exchange on the Energy Landscape in Self-Consistent Field Theory

Density functional approximations can reduce the spin symmetry breaking observed for self-consistent field (SCF) solutions compared to Hartree–Fock theory, but the amount of exact Hartree–Fock (HF) exchange appears to be a key determinant in broken <i>Ŝ</i><sup>2</sup> symme...

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Bibliographic Details
Main Author: Yuthika Pillai (20420740) (author)
Other Authors: Hugh G. A. Burton (7275476) (author), David J. Wales (246398) (author)
Published: 2025
Subjects:
Biophysics
Biochemistry
Physiology
Biotechnology
Evolutionary Biology
Computational Biology
Chemical Sciences not elsewhere classified
shedding new light
provide paradigmatic examples
physical driving forces
carbon π system
2 </ sup
shell electronic structures
local scf minima
exact exchange leads
exact exchange
>< sup
exchange appears
unpaired electrons
subtle balance
square cyclobutadiene
solutions compared
scf approaches
precise role
key determinant
energy landscape
different solutions
consistent field
combinatorial arrangements
body interactions
analysis reveals
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