2015
DOI: 10.1002/jccs.201500132
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Alternative Representations of the Correlation Energy in Density‐Functional Theory: A Kinetic‐Energy Based Adiabatic Connection

Abstract: The adiabatic-connection framework has been widely used to explore the properties of the correlation energy in density-functional theory. The integrand in this formula may be expressed in terms of the electron-electron interactions directly, involving intrinsically two-particle expectation values. Alternatively, it may be expressed in terms of the kinetic energy, involving only one-particle quantities. In this work, we explore this alternative representation for the correlation energy and highlight some of its… Show more

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Cited by 11 publications
(11 citation statements)
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“…Eq. ( 15) generalizes results for the ground state-only case [39][40][41] to the ensembles considered in this work.…”
supporting
confidence: 81%
“…Eq. ( 15) generalizes results for the ground state-only case [39][40][41] to the ensembles considered in this work.…”
supporting
confidence: 81%
“…Models based on DFT are continuously improved, Fig. 4 (h), 98,99 e.g., to incorporate new concepts for excited state simulations. [100][101][102] Many people are working on improving the functional via alternative formulations [103][104][105] for better predictions of transition metals, stretched bonds, and Mott insulators.…”
Section: Reliable and Predictivementioning
confidence: 99%
“…This requires the integration of an appropriate kernel along a path where the potential for the electronic system is interpolated between the potential of a non-interacting system to the one of the fully interacting system. This approach can feature kernels of various kinds, such as derived from the electron-electron interaction or from the electronic kinetic energy 38 . Following Refs.…”
Section: B the Adiabatic Connectionmentioning
confidence: 99%
“…One involves formulating the smearing distribution function (here below we will choose Fermi-Dirac), and the other involves choosing a path connecting the Aufbau solution to the statically correlated one. In regards to the latter, because the occupations are monotonic functions of the coupling strength 38 , λ, the integral Eq. ( 12) can be expressed in terms of an integration over the value of the occupations, from P 0 i to P s,1 i .…”
Section: Change Of Variable λ → P For the Adiabatic Connection Integralmentioning
confidence: 99%