Determination of the chemical potential and HOMO/LUMO orbitals in density purification methods
2006 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 432, no 4-6, 591-594 p.Article in journal (Refereed) Published
Several density purification methods have been proposed to achieve linear scaling in Hartree-Fock and Kohn-Sham calculations. However, only the density is found, while in the traditional diagonalization method the orbitals are also obtained. This could be seen as a drawback as in many cases one would like at least the HOMO and LUMO orbitals and their orbital energies. In this letter, we show how a value for the chemical potential can be obtained as a by-product of density purification methods at negligible cost. Once the chemical potential is known, MO's around the HOMO-LUMO gap can be calculated with the Spectral Transformation Lanczos method.
Place, publisher, year, edition, pages
2006. Vol. 432, no 4-6, 591-594 p.
Chemical analysis, Cost effectiveness, Orbits, Purification
IdentifiersURN: urn:nbn:se:kth:diva-6545DOI: 10.1016/j.cplett.2006.10.090ISI: 000243067000039ScopusID: 2-s2.0-34547868145OAI: oai:DiVA.org:kth-6545DiVA: diva2:11287
QC 20101123. Uppdaterad från In press till Published (20101123).2006-12-112006-12-112010-11-23Bibliographically approved