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Showing 1 to 4 of 4 for “"exchange-correlation potential"”.
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TDDFT calculations for excitation spectra of solids and superstructures utilizing mGGA
… augmented-slater-type orbits(LASTO) under full potential with the exchange-correlation potential functional given by meta-generalized gradient approximation(mGGA). Our theoretical results were compared to WIEN2K’s, and good agreement was obtained. As the application, we apply TDDFT plus mGGA to …
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Describing Charge Transfer in Extended Donor-Acceptor Systems with Density Functional Theory
… the splitting between long- and short-range exchange. It is obtained from first principles by enforcing the ionization potential theorem of GKS theory. We consider DA systems of various sizes that are composed of thiophene as donor and benzothiadiazole or naphthalene diimide as acceptor. We …
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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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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 …