Calculating the Response of Molecular Chains with Semi-Local Density Functional Theory
2009 (English)In: Computational Methods in Modern Science and Engineering: Advances in Computational Science: Lectures presented at the International Conference on Computational Methods in Sciences and Engineering 2008 (ICCMSE 2008) / [ed] Maroulis, G; Simos, TE, American Institute of Physics , 2009, Vol. 1108, 98-107 p.Conference paper (Other academic)
Density functional theory using accepted semi-local exchange-correlation functionals is generally successful for structural properties. However, for electrical response calculations of extended molecular systems, like e.g. polyacetylene, they make large errors; for the hyperpolarizability the error can be several orders of magnitude. The errors can be traced to qualitative differences between the exchange potentials of semi-local and exact exchange methods. A recent effort has been successful in using a corrective term based on semi-local quantities to introduce the missing features directly into the exchange potential (as opposed to modeling the exchange-correlation energy). The resulting potential reproduces the derivative discontinuity, step structure, and counteracting field slope of exact exchange. It gives the polarizability of hydrogen chains with similar accuracy as exact exchange methods.
Place, publisher, year, edition, pages
American Institute of Physics , 2009. Vol. 1108, 98-107 p.
, AIP Conference Proceedings, ISSN 0094-243X ; 1108
Molecular response; molecular chains; density functional theory; hydrogen chains; nonlinear optical properties
Engineering and Technology
IdentifiersURN: urn:nbn:se:liu:diva-86293DOI: 10.1063/1.3117145ISI: 000265172400009ISBN: 978-0-7354-0644-5OAI: oai:DiVA.org:liu-86293DiVA: diva2:576379
Sixth International Conference of Computational Methods in Sciences and Engineering(ICCMSE 2008), 25–30 September 2008, Heraklion, Crete, Greece