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506 related items for PubMed ID: 26588541

  • 1. Derivation of the RPA (Random Phase Approximation) Equation of ATDDFT (Adiabatic Time Dependent Density Functional Ground State Response Theory) from an Excited State Variational Approach Based on the Ground State Functional.
    Ziegler T, Krykunov M, Autschbach J.
    J Chem Theory Comput; 2014 Sep 09; 10(9):3980-6. PubMed ID: 26588541
    [Abstract] [Full Text] [Related]

  • 2. On the relation between time-dependent and variational density functional theory approaches for the determination of excitation energies and transition moments.
    Ziegler T, Seth M, Krykunov M, Autschbach J, Wang F.
    J Chem Phys; 2009 Apr 21; 130(15):154102. PubMed ID: 19388731
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  • 3. On the calculation of charge transfer transitions with standard density functionals using constrained variational density functional theory.
    Ziegler T, Krykunov M.
    J Chem Phys; 2010 Aug 21; 133(7):074104. PubMed ID: 20726632
    [Abstract] [Full Text] [Related]

  • 4. Accurate Theoretical Description of the (1)La and (1)Lb Excited States in Acenes Using the All Order Constricted Variational Density Functional Theory Method and the Local Density Approximation.
    Krykunov M, Grimme S, Ziegler T.
    J Chem Theory Comput; 2012 Nov 13; 8(11):4434-40. PubMed ID: 26605603
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  • 5. Orthogonality constrained density functional theory for electronic excited states.
    Evangelista FA, Shushkov P, Tully JC.
    J Phys Chem A; 2013 Aug 15; 117(32):7378-92. PubMed ID: 23590595
    [Abstract] [Full Text] [Related]

  • 6. Valence excitation energies of alkenes, carbonyl compounds, and azabenzenes by time-dependent density functional theory: linear response of the ground state compared to collinear and noncollinear spin-flip TDDFT with the Tamm-Dancoff approximation.
    Isegawa M, Truhlar DG.
    J Chem Phys; 2013 Apr 07; 138(13):134111. PubMed ID: 23574212
    [Abstract] [Full Text] [Related]

  • 7. Propagator corrections to adiabatic time-dependent density-functional theory linear response theory.
    Casida ME.
    J Chem Phys; 2005 Feb 01; 122(5):54111. PubMed ID: 15740314
    [Abstract] [Full Text] [Related]

  • 8. Analytic gradients, geometry optimization and excited state potential energy surfaces from the particle-particle random phase approximation.
    Zhang D, Peng D, Zhang P, Yang W.
    Phys Chem Chem Phys; 2015 Jan 14; 17(2):1025-38. PubMed ID: 25410624
    [Abstract] [Full Text] [Related]

  • 9. Double excitation effect in non-adiabatic time-dependent density functional theory with an analytic construction of the exchange-correlation kernel in the common energy denominator approximation.
    Gritsenko OV, Baerends EJ.
    Phys Chem Chem Phys; 2009 Jun 14; 11(22):4640-6. PubMed ID: 19475185
    [Abstract] [Full Text] [Related]

  • 10. Testing Noncollinear Spin-Flip, Collinear Spin-Flip, and Conventional Time-Dependent Density Functional Theory for Predicting Electronic Excitation Energies of Closed-Shell Atoms.
    Xu X, Yang KR, Truhlar DG.
    J Chem Theory Comput; 2014 May 13; 10(5):2070-84. PubMed ID: 26580534
    [Abstract] [Full Text] [Related]

  • 11. Introducing constricted variational density functional theory in its relaxed self-consistent formulation (RSCF-CV-DFT) as an alternative to adiabatic time dependent density functional theory for studies of charge transfer transitions.
    Krykunov M, Seth M, Ziegler T.
    J Chem Phys; 2014 May 14; 140(18):18A502. PubMed ID: 24832310
    [Abstract] [Full Text] [Related]

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  • 13. Double excitations in finite systems.
    Romaniello P, Sangalli D, Berger JA, Sottile F, Molinari LG, Reining L, Onida G.
    J Chem Phys; 2009 Jan 28; 130(4):044108. PubMed ID: 19191378
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  • 16. Singlet-triplet energy gaps for diradicals from particle-particle random phase approximation.
    Yang Y, Peng D, Davidson ER, Yang W.
    J Phys Chem A; 2015 May 21; 119(20):4923-32. PubMed ID: 25891638
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