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211 related items for PubMed ID: 15881581

  • 1. Dynamic evolution of Kohn-Sham electron density in the real-time domain with finite basis expansion.
    Hu A, Woo TK.
    Chemphyschem; 2005 Apr; 6(4):655-62. PubMed ID: 15881581
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  • 3. Real-time linear response for time-dependent density-functional theory.
    Baer R, Neuhauser D.
    J Chem Phys; 2004 Nov 22; 121(20):9803-7. PubMed ID: 15549853
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  • 4. Comparison of DFT methods for molecular orbital eigenvalue calculations.
    Zhang G, Musgrave CB.
    J Phys Chem A; 2007 Mar 01; 111(8):1554-61. PubMed ID: 17279730
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  • 8. Size- and shape-dependent polarizabilities of sandwich and rice-ball Co(n)Bz(m) clusters from density functional theory.
    Wang J, Zhu L, Zhang X, Yang M.
    J Phys Chem A; 2008 Sep 11; 112(36):8226-30. PubMed ID: 18700735
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  • 10. Theoretical description of charge migration with a single Slater-determinant and beyond.
    Kuleff AI, Dreuw A.
    J Chem Phys; 2009 Jan 21; 130(3):034102. PubMed ID: 19173505
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  • 11. Linear-scaling implementation of molecular response theory in self-consistent field electronic-structure theory.
    Coriani S, Høst S, Jansík B, Thøgersen L, Olsen J, Jørgensen P, Reine S, Pawłowski F, Helgaker T, Sałek P.
    J Chem Phys; 2007 Apr 21; 126(15):154108. PubMed ID: 17461615
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  • 12. Asymptotic correction of the exchange-correlation kernel of time-dependent density functional theory for long-range charge-transfer excitations.
    Gritsenko O, Baerends EJ.
    J Chem Phys; 2004 Jul 08; 121(2):655-60. PubMed ID: 15260591
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  • 13. Calculation of static and dynamic linear magnetic response in approximate time-dependent density functional theory.
    Krykunov M, Autschbach J.
    J Chem Phys; 2007 Jan 14; 126(2):024101. PubMed ID: 17228937
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  • 14. Single molecule conductivity: the role of junction-orbital degeneracy in the artificially high currents predicted by ab initio approaches.
    Solomon GC, Reimers JR, Hush NS.
    J Chem Phys; 2004 Oct 08; 121(14):6615-27. PubMed ID: 15473716
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  • 20. On the controversial nature of the 1 1B(u) and 2 1B(u) states of trans-stilbene: the n-electron valence state perturbation theory approach.
    Angeli C, Improta R, Santoro F.
    J Chem Phys; 2009 May 07; 130(17):174307. PubMed ID: 19425776
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