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Showing 1 to 7 of 7 for “"Exchange-correlation energy"”.
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Construction of first-principles density functional approximations and their applications to materials
… requires approximation of one term in its total energy expression: the exchange-correlation energy. This work elucidates systematic methods for constructing approximations to the exchange-correlation energy solely from first-principles physics. We review the constraints that can be built into …
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Real time density functional simulations of quantum scale conductance
… are highly dependent upon the amount of exact exchange included in the approximate exchange-correlation energy functional. This functional dependence is further illustrated when we demonstrate that the conductance gap of a device imperfectly coupled to wires varies based upon the non-local …
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Assessment of the scaled Perdew-Zunger self-interaction correction applied to three levels of density functional approximations
… the many-electron problem for the ground state energy and density by solving the self-consistent one-electron Schr\"{o}dinger equations. KS-DFT would be an exact theory if we could find the precise form of exchange-correlation energy $(E_{xc})$. However, this would not be computationally …
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Correcting the Self-Interaction Error of Approximate Density Functionals
… density functional approximations (DFAs) for the exchange-correlation energy suffer from self-interaction error (SIE), which is believed to be the cause of many of the failures of these approximations, such as poor description of charge transfer and transition states of chemical reactions. The …
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Orbital Polarization in Relativistic Density Functional Theory
… In the framework of DFT, usually the total energy is decomposed into kinetic energy, Coulomb energy, and a term called the exchange-correlation energy. Taking into account the relativistic kinetic energy leads to direct and indirect relativistic effects on the electronic structure of a …
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Importance of Self-Interaction Correction in Hydrogen-Bonded Water Clusters and Water-Ion Clusters
… cancellation of the self-Hartree and the self exchange correlation energy, has long been identified as a major limitation of practical density functional approximations. We develop and test the performance of different self-interaction corrected functionals in accurately predicting a wide range …
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Theoretical and Computational Aspects of the Optimized Effective Potential Approach within Density Functional Theory
… construction of suitable approximations to the exchange-correlation energy functional. Use of functional approximations depending explicitly upon the density alone appear unable to address all aspects of many-body interactions, such as the fundamental constraint that the ground state energy is a …