Fractional charge behavior and band gap predictions with the XYG3 type of doubly hybrid density functionals
In this work, we examine the fractional charge behaviors of doubly hybrid (DH) functionals. By plotting the ground-state energies E and energy derivatives for atoms and molecules with fractional electron numbers N, we directly quantify the delocalization errors of some representative DH functionals...
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| Published in: | The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Vol. 118; no. 39; p. 9201 |
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| Main Authors: | , , , |
| Format: | Journal Article |
| Language: | English |
| Published: |
United States
02.10.2014
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| ISSN: | 1520-5215, 1520-5215 |
| Online Access: | Get more information |
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