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• W2922606163 abstract "$mathcal{PT}$-symmetry --- invariance with respect to combined space reflection $mathcal{P}$ and time reversal $mathcal{T}$ --- provides a weaker condition than (Dirac) Hermiticity for ensuring a real energy spectrum of a general non-Hermitian Hamiltonian. $mathcal{PT}$-symmetric Hamiltonians therefore form an intermediate class between Hermitian and non-Hermitian Hamiltonians. In this work, we derive the conditions for $mathcal{PT}$-symmetry in the context of electronic structure theory, and specifically, within the Hartree-Fock (HF) approximation. We show that the HF orbitals are symmetric with respect to the $mathcal{PT}$ operator textit{if and only if} the effective Fock Hamiltonian is $mathcal{PT}$-symmetric, and textit{vice versa}. By extension, if an optimal self-consistent solution is invariant under $mathcal{PT}$, then its eigenvalues and corresponding HF energy must be real. Moreover, we demonstrate how one can construct explicitly $mathcal{PT}$-symmetric Slater determinants by forming $mathcal{PT}$ doublets (i.e. pairing each occupied orbital with its $mathcal{PT}$-transformed analogue), allowing $mathcal{PT}$-symmetry to be conserved throughout the self-consistent process. Finally, considering the ce{H2} molecule as an illustrative example, we observe $mathcal{PT}$-symmetry in the HF energy landscape and find that the symmetry-broken unrestricted HF wave functions (i.e. diradical configurations) are $mathcal{PT}$-symmetric, while the symmetry-broken restricted HF wave functions (i.e. ionic configurations) break $mathcal{PT}$-symmetry." @default.
• W2922606163 created "2019-04-01" @default.
• W2922606163 creator A5018690556 @default.
• W2922606163 creator A5039205389 @default.
• W2922606163 creator A5050619307 @default.
• W2922606163 date "2019-06-05" @default.
• W2922606163 modified "2023-09-30" @default.
• W2922606163 title "Parity-Time Symmetry in Hartree–Fock Theory" @default.
• W2922606163 cites W1479923323 @default.
• W2922606163 cites W1531935167 @default.
• W2922606163 cites W1571313412 @default.
• W2922606163 cites W1649271673 @default.
• W2922606163 cites W1658890454 @default.
• W2922606163 cites W1753190451 @default.
• W2922606163 cites W1847162973 @default.
• W2922606163 cites W1911969426 @default.
• W2922606163 cites W1974418311 @default.
• W2922606163 cites W1976014806 @default.
• W2922606163 cites W1980438315 @default.
• W2922606163 cites W1988235722 @default.
• W2922606163 cites W1994533889 @default.
• W2922606163 cites W1998498975 @default.
• W2922606163 cites W1999786383 @default.
• W2922606163 cites W2004103591 @default.
• W2922606163 cites W2005276480 @default.
• W2922606163 cites W2010599738 @default.
• W2922606163 cites W2010646686 @default.
• W2922606163 cites W2023456449 @default.
• W2922606163 cites W2024524738 @default.
• W2922606163 cites W2025052165 @default.
• W2922606163 cites W2031656208 @default.
• W2922606163 cites W2038903575 @default.
• W2922606163 cites W2040246371 @default.
• W2922606163 cites W2045329905 @default.
• W2922606163 cites W2046010132 @default.
• W2922606163 cites W2046024026 @default.
• W2922606163 cites W2047699813 @default.
• W2922606163 cites W2049551726 @default.
• W2922606163 cites W2050208293 @default.
• W2922606163 cites W2050293475 @default.
• W2922606163 cites W2051235662 @default.
• W2922606163 cites W2057308099 @default.
• W2922606163 cites W2058268431 @default.
• W2922606163 cites W2059572068 @default.
• W2922606163 cites W2062443157 @default.
• W2922606163 cites W2063715714 @default.
• W2922606163 cites W2067123857 @default.
• W2922606163 cites W2083217424 @default.
• W2922606163 cites W2085660367 @default.
• W2922606163 cites W2089602400 @default.
• W2922606163 cites W2116875086 @default.
• W2922606163 cites W2128359121 @default.
• W2922606163 cites W2131584150 @default.
• W2922606163 cites W2140726841 @default.
• W2922606163 cites W2149495883 @default.
• W2922606163 cites W2152074534 @default.
• W2922606163 cites W2166080990 @default.
• W2922606163 cites W2312764627 @default.
• W2922606163 cites W2323892706 @default.
• W2922606163 cites W2325030318 @default.
• W2922606163 cites W2483080659 @default.
• W2922606163 cites W2512068290 @default.
• W2922606163 cites W2525102669 @default.
• W2922606163 cites W2589994509 @default.
• W2922606163 cites W2657196372 @default.
• W2922606163 cites W2733896976 @default.
• W2922606163 cites W2761678119 @default.
• W2922606163 cites W2783439097 @default.
• W2922606163 cites W2792478356 @default.
• W2922606163 cites W2794654813 @default.
• W2922606163 cites W2803825563 @default.
• W2922606163 cites W2806606959 @default.
• W2922606163 cites W3098473600 @default.
• W2922606163 cites W3098764781 @default.
• W2922606163 cites W3100492983 @default.
• W2922606163 cites W3100762796 @default.
• W2922606163 cites W3102234981 @default.
• W2922606163 cites W3104668646 @default.
• W2922606163 cites W3104943908 @default.
• W2922606163 cites W3105013347 @default.
• W2922606163 cites W3105273116 @default.
• W2922606163 cites W3105448191 @default.
• W2922606163 cites W3124102718 @default.
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• W2922606163 doi "https://doi.org/10.1021/acs.jctc.9b00289" @default.
• W2922606163 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/31260297" @default.
• W2922606163 hasPublicationYear "2019" @default.
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