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- W1969758370 abstract "We apply time-dependent density-functional quadratic response theory to investigate the static and dynamic second-order polarizabilities (first hyperpolarizability) beta. A new implementation using Slater-type basis functions, numerical integration, and density fitting techniques is reported. The second order coupled perturbed Kohn-Sham equations are solved and the second-order perturbed charge density is obtained. It is useful to highlight atomic and bond contributions to understand the relation between molecular structure and properties. Four moderately sized molecules (para-nitroaniline and derivatives thereof) are investigated to assess the accuracy of the time-dependent density-functional theory computations and to investigate the distribution of the second-order charge density as well as the beta density. Our results highlight the contributions from atoms and bonds on different functional groups to the total value of beta with Mulliken-type and natural bond orbital (NBO) analyses, and demonstrate in some cases how contributions from a particular bond may be identified easily by visual inspection of the beta density. In addition, the position of side group substitution on carbon-carbon bonds significantly affects the hyperpolarizability. A contribution analysis as performed here might be helpful for the design of new materials with desired properties." @default.
- W1969758370 created "2016-06-24" @default.
- W1969758370 creator A5007821807 @default.
- W1969758370 creator A5025345647 @default.
- W1969758370 date "2006-12-21" @default.
- W1969758370 modified "2023-10-16" @default.
- W1969758370 title "Study of static and dynamic first hyperpolarizabilities using time-dependent density functional quadratic response theory with local contribution and natural bond orbital analysis" @default.
- W1969758370 cites W1968604302 @default.
- W1969758370 cites W1970538973 @default.
- W1969758370 cites W1970955985 @default.
- W1969758370 cites W1975753409 @default.
- W1969758370 cites W1975879685 @default.
- W1969758370 cites W1978358818 @default.
- W1969758370 cites W1978843964 @default.
- W1969758370 cites W1979730564 @default.
- W1969758370 cites W1981232347 @default.
- W1969758370 cites W1981368803 @default.
- W1969758370 cites W1983427409 @default.
- W1969758370 cites W1983852130 @default.
- W1969758370 cites W1984694436 @default.
- W1969758370 cites W1986465334 @default.
- W1969758370 cites W1989001433 @default.
- W1969758370 cites W1989621675 @default.
- W1969758370 cites W1990650307 @default.
- W1969758370 cites W1993031410 @default.
- W1969758370 cites W1993227438 @default.
- W1969758370 cites W1998357289 @default.
- W1969758370 cites W2004877710 @default.
- W1969758370 cites W2004879641 @default.
- W1969758370 cites W2010600060 @default.
- W1969758370 cites W2012279747 @default.
- W1969758370 cites W2015866457 @default.
- W1969758370 cites W2016878112 @default.
- W1969758370 cites W2017551229 @default.
- W1969758370 cites W2019235763 @default.
- W1969758370 cites W2020114693 @default.
- W1969758370 cites W2020440076 @default.
- W1969758370 cites W2020986397 @default.
- W1969758370 cites W2027011380 @default.
- W1969758370 cites W2027542920 @default.
- W1969758370 cites W2028288889 @default.
- W1969758370 cites W2028603044 @default.
- W1969758370 cites W2030823007 @default.
- W1969758370 cites W2030962417 @default.
- W1969758370 cites W2032373722 @default.
- W1969758370 cites W2033505881 @default.
- W1969758370 cites W2037704740 @default.
- W1969758370 cites W2038533471 @default.
- W1969758370 cites W2040654708 @default.
- W1969758370 cites W2041578944 @default.
- W1969758370 cites W2042691303 @default.
- W1969758370 cites W2045778932 @default.
- W1969758370 cites W2046202047 @default.
- W1969758370 cites W2046834512 @default.
- W1969758370 cites W2047524879 @default.
- W1969758370 cites W2049575344 @default.
- W1969758370 cites W2052568700 @default.
- W1969758370 cites W2062488107 @default.
- W1969758370 cites W2066037763 @default.
- W1969758370 cites W2070542374 @default.
- W1969758370 cites W2070633254 @default.
- W1969758370 cites W2071084379 @default.
- W1969758370 cites W2071102901 @default.
- W1969758370 cites W2072219686 @default.
- W1969758370 cites W2072405411 @default.
- W1969758370 cites W2075383255 @default.
- W1969758370 cites W2078864082 @default.
- W1969758370 cites W2078875466 @default.
- W1969758370 cites W2080220464 @default.
- W1969758370 cites W2085561406 @default.
- W1969758370 cites W2085987514 @default.
- W1969758370 cites W2091167634 @default.
- W1969758370 cites W2092778591 @default.
- W1969758370 cites W2093498579 @default.
- W1969758370 cites W2094729955 @default.
- W1969758370 cites W2102576459 @default.
- W1969758370 cites W2110508988 @default.
- W1969758370 cites W2110734173 @default.
- W1969758370 cites W2114291913 @default.
- W1969758370 cites W2118913464 @default.
- W1969758370 cites W2129321824 @default.
- W1969758370 cites W2137174443 @default.
- W1969758370 cites W2147318724 @default.
- W1969758370 cites W2147364895 @default.
- W1969758370 cites W2159281694 @default.
- W1969758370 cites W2162490449 @default.
- W1969758370 cites W2164174959 @default.
- W1969758370 cites W2164325425 @default.
- W1969758370 cites W2165797779 @default.
- W1969758370 cites W2170503144 @default.
- W1969758370 cites W2335258340 @default.
- W1969758370 cites W2951917816 @default.
- W1969758370 cites W2952916715 @default.
- W1969758370 cites W4241983288 @default.
- W1969758370 cites W44922520 @default.
- W1969758370 cites W641411870 @default.
- W1969758370 cites W1978759306 @default.
- W1969758370 cites W2022435983 @default.