25 lines
2.1 KiB
Plaintext
25 lines
2.1 KiB
Plaintext
\BOOKMARK [0][-]{section*.2}{Mixing density functional theory and wave function theory for strong correlation: the best of both worlds}{}% 2
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\BOOKMARK [1][-]{section*.1}{Abstract}{section*.2}% 1
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\BOOKMARK [1][-]{section*.3}{Introduction}{section*.2}% 3
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\BOOKMARK [1][-]{section*.4}{Theory}{section*.2}% 4
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\BOOKMARK [2][-]{section*.5}{Basic formal equations}{section*.4}% 5
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\BOOKMARK [2][-]{section*.6}{Definition of an effective interaction within B}{section*.4}% 6
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\BOOKMARK [2][-]{section*.7}{Definition of a range-separation parameter varying in real space}{section*.4}% 7
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\BOOKMARK [3][-]{section*.8}{General definition}{section*.7}% 8
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\BOOKMARK [3][-]{section*.9}{Frozen core density approximation}{section*.7}% 9
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\BOOKMARK [2][-]{section*.10}{Generic form and properties of the approximations for B[n\(r\)] }{section*.4}% 10
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\BOOKMARK [3][-]{section*.11}{Generic form of the approximated functionals}{section*.10}% 11
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\BOOKMARK [3][-]{section*.12}{Properties of approximated functionals}{section*.10}% 12
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\BOOKMARK [2][-]{section*.13}{Requirements for the approximated functionals in the strong correlation regime}{section*.4}% 13
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\BOOKMARK [3][-]{section*.14}{Requirements: separability of the energies and Sz invariance}{section*.13}% 14
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\BOOKMARK [3][-]{section*.15}{Condition for the functional XB[n,,s,n\(2\),B] to obtain Sz invariance}{section*.13}% 15
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\BOOKMARK [3][-]{section*.16}{Conditions on B for the extensivity}{section*.13}% 16
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\BOOKMARK [2][-]{section*.17}{Different types of approximations for the functional}{section*.4}% 17
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\BOOKMARK [3][-]{section*.18}{Definition of the protocol to design functionals}{section*.17}% 18
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\BOOKMARK [3][-]{section*.19}{Definition of functionals with good formal properties}{section*.17}% 19
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\BOOKMARK [1][-]{section*.20}{Results for the C2, N2, O2, F2 and H10 potential energy curves}{section*.2}% 20
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\BOOKMARK [2][-]{section*.21}{Computational details}{section*.20}% 21
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\BOOKMARK [2][-]{section*.22}{Dissociation of equally distant H10 chains}{section*.20}% 22
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\BOOKMARK [2][-]{section*.23}{Dissociation of C2, N2, O2 and F2}{section*.20}% 23
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\BOOKMARK [1][-]{section*.24}{Conclusion}{section*.2}% 24
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