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J. Tozer, David, C. Handy, Nicholas, J. Cohen, Aron (2003) Fractional numbers of electrons in Kohn–Sham theory. Chemical Physics Letters, 382. 203-210 doi:10.1016/j.cplett.2003.10.025

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Reference TypeJournal (article/letter/editorial)
TitleFractional numbers of electrons in Kohn–Sham theory
JournalChemical Physics Letters
AuthorsJ. Tozer, DavidAuthor
C. Handy, NicholasAuthor
J. Cohen, AronAuthor
Year2003 (November)Volume382
PublisherElsevier BV
DOIdoi:10.1016/j.cplett.2003.10.025Search in ResearchGate
Generate Citation Formats
Mindat Ref. ID5909593Long-form Identifiermindat:1:5:5909593:0
GUID0
Full ReferenceJ. Tozer, David, C. Handy, Nicholas, J. Cohen, Aron (2003) Fractional numbers of electrons in Kohn–Sham theory. Chemical Physics Letters, 382. 203-210 doi:10.1016/j.cplett.2003.10.025
Plain TextJ. Tozer, David, C. Handy, Nicholas, J. Cohen, Aron (2003) Fractional numbers of electrons in Kohn–Sham theory. Chemical Physics Letters, 382. 203-210 doi:10.1016/j.cplett.2003.10.025
In(n.d.) Chemical Physics Letters Vol. 382. Elsevier BV

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Cohen, Aron J., Tozer, David J., Handy, Nicholas C. (2007) Evaluation of ⟨Ŝ2⟩ in density functional theory. The Journal of Chemical Physics, 126 (21). 214104pp. doi:10.1063/1.2737773
Chan, Garnet K-L., Tozer, David J., Handy, Nicholas C. (1997) Correlation potentials and functionals in Hartree-Fock-Kohn-Sham theory. The Journal of Chemical Physics, 107 (5). 1536-1543 doi:10.1063/1.474506
Cohen, Aron J., Handy, Nicholas C., Tozer, David J. (1999) Density functional calculations of the hyperpolarisabilities of small molecules. Chemical Physics Letters, 303. 391-398 doi:10.1016/s0009-2614(99)00248-1
TOZER, By DAVID J., HANDY, NICHOLAS C., PALMIERI, PAOLO (1997) Constrained minimizations for the calculation of Kohn-Sham and natural orbitals. Molecular Physics, 91. 567-572 doi:10.1080/002689797171463
Tozer, David J., Handy, Nicholas C. (1998) Improving virtual Kohn–Sham orbitals and eigenvalues: Application to excitation energies and static polarizabilities. The Journal of Chemical Physics, 109 (23). 10180-10189 doi:10.1063/1.477711
Teale, Andrew M, Tozer, David J (2004) Exchange representations in Kohn–Sham NMR shielding calculations. Chemical Physics Letters, 383. 109-114 doi:10.1016/j.cplett.2003.10.138
Hamprecht, Fred A., Cohen, Aron J., Tozer, David J., Handy, Nicholas C. (1998) Development and assessment of new exchange-correlation functionals. The Journal of Chemical Physics, 109 (15). 6264-6271 doi:10.1063/1.477267
Handy, Nicholas C., Tozer, David J. (1999) Excitation energies of benzene from Kohn-Sham theory. Journal of Computational Chemistry, 20 (1). 106-113 doi:10.1002/(sici)1096-987x(19990115)20:1<106::aid-jcc11>3.0.co;2-p
TOZER, DAVID, HANDY, NICHOLAS, PALMIERI, PAOLO (1997) Constrained minimizations for the calculation of Kohn—Sham and natural orbitals. Molecular Physics, 91. 567-571 doi:10.1080/00268979709482747
Galek, Peter T.A., Handy, Nicholas C., Cohen, Aron J., Chan, Garnet Kin-Lic (2005) Hartree–Fock orbitals which obey the nuclear cusp condition. Chemical Physics Letters, 404. 156-163 doi:10.1016/j.cplett.2005.01.071
TOZER, DAVID J., HANDY, NICHOLAS C. (2003) The importance of the asymptotic exchange-correlation potential in density functional theory. Molecular Physics, 101. 2669-2675 doi:10.1080/0026897031000094443
 
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