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Forces, muffin-tin orbitals, and helical polymers
Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Quantum Chemistry.
1999 (English)In: JOURNAL OF PHYSICS-CONDENSED MATTER, ISSN 0953-8984, Vol. 11, no 38, 7243-7257 p.Article in journal (Other scientific) Published
Abstract [en]

We derive formulae for calculating forces within density-functional methods whereby we specifically take it into account that different parts of space may be treated differently. Special emphasis is put on correcting for various approximations, such as in

Place, publisher, year, edition, pages
1999. Vol. 11, no 38, 7243-7257 p.
Keyword [en]
PLANE-WAVE METHOD; TOTAL-ENERGY GRADIENTS; AB-INITIO APPROACH; LINEAR COMBINATION; TRANSPOLYACETYLENE; POLYACETYLENE; DIMERIZATION
Identifiers
URN: urn:nbn:se:uu:diva-41054OAI: oai:DiVA.org:uu-41054DiVA: diva2:68955
Note
Springborg M, Univ Konstanz, Dept Chem, D-78457 Constance, Germany. Univ Konstanz, Dept Chem, D-78457 Constance, Germany. Univ Uppsala, Inst Quantum Chem, S-75120 Uppsala, Sweden.Available from: 2008-10-17 Created: 2008-10-17 Last updated: 2011-01-14

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