Chapter New Insights and Horizons from the Linear Response Function in Conceptual DFT (Record no. 38058)
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| 000 -LEADER | |
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| fixed length control field | 03842naaaa2200313uu 4500 |
| 001 - CONTROL NUMBER | |
| control field | https://directory.doabooks.org/handle/20.500.12854/70678 |
| 020 ## - INTERNATIONAL STANDARD BOOK NUMBER | |
| International Standard Book Number | intechopen.80280 |
| 024 7# - OTHER STANDARD IDENTIFIER | |
| Standard number or code | 10.5772/intechopen.80280 |
| Terms of availability | doi |
| 041 0# - LANGUAGE CODE | |
| Language code of text/sound track or separate title | English |
| 042 ## - AUTHENTICATION CODE | |
| Authentication code | dc |
| 072 #7 - SUBJECT CATEGORY CODE | |
| Subject category code | PN |
| Source | bicssc |
| 100 1# - MAIN ENTRY--PERSONAL NAME | |
| Personal name | Stuyver, Thijs |
| Relationship | auth |
| 245 10 - TITLE STATEMENT | |
| Title | Chapter New Insights and Horizons from the Linear Response Function in Conceptual DFT |
| 260 ## - PUBLICATION, DISTRIBUTION, ETC. | |
| Name of publisher, distributor, etc. | InTechOpen |
| Date of publication, distribution, etc. | 2019 |
| 506 0# - RESTRICTIONS ON ACCESS NOTE | |
| Terms governing access | Open Access |
| Source of term | star |
| Standardized terminology for access restriction | Unrestricted online access |
| 520 ## - SUMMARY, ETC. | |
| Summary, etc. | An overview is given of our recent work on the linear response function (LRF) χrr′ and its congener, the softness kernel srr′, the second functional derivatives of the energy E and the grand potential Ω with respect to the external potential at constant N and μ, respectively. In a first section on new insights into the LRF in the context of conceptual DFT, the mathematical and physical properties of these kernels are scrutinized through the concavity of the E=ENv and Ω=Ωμv functionals in vr resulting, for example, in the negative semidefiniteness of χ. As an example of the analogy between the CDFT functionals and thermodynamic state functions, the analogy between the stability conditions of the macroscopic Gibbs free energy function and the concavity conditions for Ω is established, yielding a relationship between the global and local softness and the softness kernel. The role of LRF and especially the softness kernel in Kohn’s nearsightedness of electronic matter (NEM) principle is highlighted. The first numerical results on the softness kernel for molecules are reported and scrutinized for their nearsightedness, reconciling the physicists’ NEM view and the chemists’ transferability paradigm. The extension of LRF in the context of spin polarized conceptual DFT is presented. Finally, two sections are devoted to ‘new horizons’ for the LRF. The role of LRF in (evaluating) alchemical derivatives is stressed, the latter playing a promising role in exploring the chemical compound space. Examples for the transmutation of N2 and the CC→BN substitution pattern in 2D and 3D carbocyclic systems illustrate the computational efficiency of the use of alchemical derivatives in exploring nearest neighbours in the chemical compound space. As a second perspective, the role of LRF in evaluating and interpreting molecular conductivity is described. Returning to its forerunner, Coulson’s atom-atom polarizability, it is shown how in conjugated π systems (and within certain approximations) a remarkable integral-integrand relationship between the atom-atom polarizability and the transmission probability between the atoms/contacts exists, leading to similar trends in both properties. A simple selection rule for transmission probability in alternating hydrocarbons is derived based on the sign of the atom-atom polarizability. |
| 540 ## - TERMS GOVERNING USE AND REPRODUCTION NOTE | |
| Terms governing use and reproduction | Creative Commons |
| Use and reproduction rights | https://creativecommons.org/licenses/by/3.0/ |
| Source of term | cc |
| -- | https://creativecommons.org/licenses/by/3.0/ |
| 546 ## - LANGUAGE NOTE | |
| Language note | English |
| 650 #7 - SUBJECT ADDED ENTRY--TOPICAL TERM | |
| Topical term or geographic name entry element | Chemistry |
| Source of heading or term | bicssc |
| 653 ## - INDEX TERM--UNCONTROLLED | |
| Uncontrolled term | conceptual DFT, linear response function, nearsightedness of electronic matter, alchemical derivatives, molecular conductivity |
| 700 1# - ADDED ENTRY--PERSONAL NAME | |
| Personal name | De Proft, Frank |
| Relationship | auth |
| 700 1# - ADDED ENTRY--PERSONAL NAME | |
| Personal name | Fias, Stijn |
| Relationship | auth |
| 700 1# - ADDED ENTRY--PERSONAL NAME | |
| Personal name | Ayers, Paul |
| Relationship | auth |
| 700 1# - ADDED ENTRY--PERSONAL NAME | |
| Personal name | Geerlings, P. |
| Relationship | auth |
| 773 10 - HOST ITEM ENTRY | |
| Host Biblionumber | OAPEN Library ID: ONIX_20210602_10.5772/intechopen.80280_417 |
| Control subfield | nnaa |
| 856 40 - ELECTRONIC LOCATION AND ACCESS | |
| Host name | www.oapen.org |
| Uniform Resource Identifier | <a href="https://library.oapen.org/bitstream/20.500.12657/49303/1/63326.pdf">https://library.oapen.org/bitstream/20.500.12657/49303/1/63326.pdf</a> |
| Access status | 0 |
| Public note | DOAB: download the publication |
| 856 40 - ELECTRONIC LOCATION AND ACCESS | |
| Host name | www.oapen.org |
| Uniform Resource Identifier | <a href="https://library.oapen.org/bitstream/20.500.12657/49303/1/63326.pdf">https://library.oapen.org/bitstream/20.500.12657/49303/1/63326.pdf</a> |
| Access status | 0 |
| Public note | DOAB: download the publication |
| 856 40 - ELECTRONIC LOCATION AND ACCESS | |
| Host name | www.oapen.org |
| Uniform Resource Identifier | <a href="https://directory.doabooks.org/handle/20.500.12854/70678">https://directory.doabooks.org/handle/20.500.12854/70678</a> |
| Access status | 0 |
| Public note | DOAB: description of the publication |
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