TIME DEPENDENT DENSITY FUNCTIONAL THEORY ... - TDDFT.org

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[3] “Conductance and polarization in quantum junctions”, P. Bokes and R.W. Godby, Phys. Rev. B 69 245420 (2004) Further details at http://www-users.york.ac.uk/∼rwg3/. 20
Plane-wave <strong>TDDFT</strong> calculations of molecules in solution Juerg Hutter Physical Chemistry Institute, University of Zurich A formulation of time dependent linear response density functional theory within the planewave pseudopotential framework has recently been introduced [J. Hutter, J. Chem. Phys., 118, 3928 (2003)]. This implementation allows for efficient calculations of excitation spectra, excited state properties and coupling to classical force fields in QM/MM approaches. The scheme has been applied in combination with Car-Parrinello molecular dynamics to study the solvent shift and intensity enhancement effects of the first electronic transition in acetone-water systems [L. Bernasconi et al., J. Chem. Phys., 119, 12417 (2003)]. In agreement with experiment a general increase in the mean oscillator strength and a blue shift of 0.19 eV of the transition was found. However, this analysis was severely hampered by shortcomings of traditional density functionals. Both, the poor eigenvalues of occupied and virtual Kohn-Sham orbitals and the lack of a correct representation of charge transfer (CT) in the response kernel result in many unphysical solutesolvent and solute-solute CT states overlapping with the acetone n-¿π ∗ transition. These problems are partially solved using hybrid functional, although only with drastically increased computational costs [L. Bernasconi et al., Chem. Phys. Lett., 394, 141 (2004)]. Another approach combines standard DFT calculations with <strong>TDDFT</strong> using the statistical average of orbital model exchangecorrelation potentials. The improved representation of orbital energies helps to isolate low-lying local transitions and is a first step towards an accurate description of CT states. 21
Page 1 and 2: TIME DEPENDENT DENSITY FUNCTIONAL T
Page 3 and 4: Propagators for the time-dependent
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Page 7 and 8: Applications of TDDFT: optical abso
Page 9 and 10: Workshop Day I: Wednesday 8th 09h00
Page 11 and 12: Time-dependent quantum transport by
Page 13 and 14: Rigorous DFT treatment of transport
Page 15 and 16: The time-dependent current-function
Page 17 and 18: Exact-exchange TDDFT methods for mo
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Page 25 and 26: Spontaneous Density Fluctuations, I
Page 27 and 28: Localization and polarization in th
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Page 31 and 32: Real-space multigrid methods for DF
Page 33 and 34: Advances in time-dependent spin den
Page 35 and 36: Ground state and excited state calc
Page 37 and 38: Linear response at the 4-component
Page 39 and 40: Time-dependent exchange-correlation
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Page 43 and 44: Hartree Fock exchange in Time Depen
Page 45 and 46: Photoionisation using DFT wave func
Page 47 and 48: Failure of time-dependent density f
Page 49 and 50: Understanding the dissociation of d

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