1995
DOI: 10.1103/physreva.52.178
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Electron-correlation effects on the static longitudinal polarizability of polymeric chains

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Cited by 49 publications
(31 citation statements)
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“…The KLI results for both a and g considerably improve upon LDA (for g the improvement is a factor of 6). However, the results are still not close to the HF and higher-level ab initio results [27]. In smaller chains, such as H 6 , we find g 31.3, 29.7 6 0.2, 36.7 6 0.2, and 99.7 6 0.2 3 10 3 a.u., for, respectively, MP4 [27], HF, KLI, and LDA, while for H 12 these numbers are 179, 147 6 2, 300 6 50, and 1250 6 50 3 10 3 a.u., showing that the LDA failure increases with chain length and that the problem is not restricted to conjugated molecules such as PA.…”
mentioning
confidence: 61%
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“…The KLI results for both a and g considerably improve upon LDA (for g the improvement is a factor of 6). However, the results are still not close to the HF and higher-level ab initio results [27]. In smaller chains, such as H 6 , we find g 31.3, 29.7 6 0.2, 36.7 6 0.2, and 99.7 6 0.2 3 10 3 a.u., for, respectively, MP4 [27], HF, KLI, and LDA, while for H 12 these numbers are 179, 147 6 2, 300 6 50, and 1250 6 50 3 10 3 a.u., showing that the LDA failure increases with chain length and that the problem is not restricted to conjugated molecules such as PA.…”
mentioning
confidence: 61%
“…However, the results are still not close to the HF and higher-level ab initio results [27]. In smaller chains, such as H 6 , we find g 31.3, 29.7 6 0.2, 36.7 6 0.2, and 99.7 6 0.2 3 10 3 a.u., for, respectively, MP4 [27], HF, KLI, and LDA, while for H 12 these numbers are 179, 147 6 2, 300 6 50, and 1250 6 50 3 10 3 a.u., showing that the LDA failure increases with chain length and that the problem is not restricted to conjugated molecules such as PA. In all cases, the KLI results partially correct the LDA͞GGA overpolarization (which we largely attribute to the linear term in this potential), but are still larger than the benchmark values.…”
mentioning
confidence: 61%
“…It is now well-known that Kohn-Sham time-dependent linear-response theory is not quantitatively accurate for heavily delocalized systems, with polarizabilities typically overestimated [29][30][31], and hyperpolarizabilities even more so. One may therefore question the validity of our calculations.…”
Section: Computational Details and Resultsmentioning
confidence: 99%
“…1 and are compared with previous results [28,23,42]. For sake of a fair comparison, we have taken care of using the same pseudopotential as used in former calculations because we found that using different pseudopotentials leads to different absolute values of the highly sensitive polarizabilities.…”
Section: Hydrogen Chainsmentioning
confidence: 97%