Contents list for Physical Chemistry Chemical Physics, issue 22, 2009
The aim of this Themed Issue is to highlight the growing importance of time-dependent density-functional theory.
Time-dependent density functional theory of high excitations: to infinity, and beyond
Meta van Faassen and Kieron Burke, Phys. Chem. Chem. Phys., 2009, 11, 4437
Time-dependent density-functional theory (TDDFT) can accurately reproduce electron–atom scattering phase shifts.
Time-dependent density functional theory versus Bethe–Salpeter equation: an all-electron study
Stephan Sagmeister and Claudia Ambrosch-Draxl, Phys. Chem. Chem. Phys., 2009, 11, 4451
We show a comprehensive study of TDDFT and BSE within an all-electron framework for the example of GaAs.
TD-DFT calculations of electronic spectra of hydrogenated protonated polycyclic aromatic hydrocarbon (PAH) molecules: implications for the origin of the diffuse interstellar bands?
Mark Hammonds, Amit Pathak and Peter J. Sarre, Phys. Chem. Chem. Phys., 2009, 11, 4458
TD-DFT calculations on hydrogenated protonated PAH molecules predict optical transitions in the spectral region of the unidentified diffuse interstellar bands.
TDDFT diagnostic testing and functional assessment for triazene chromophores
Michael J. G. Peach, C. Ruth Le Sueur, Kenneth Ruud, Maxime Guillaume and David J. Tozer, Phys. Chem. Chem. Phys., 2009, 11, 4465
A TDDFT diagnostic test is illustrated for triazene chromophores and excellent CAM-B3LYP excitations are highlighted.
An ab initio and TD-DFT study of solvent effect contributions to the electronic spectrum of Nile Red
Patrick Owen Tuck, Robert Christopher Mawhinney and Manit Rappon, Phys. Chem. Chem. Phys., 2009, 11, 4471
TD-DFT used to partition solvent effects on a solvatochromic dye into a direct field effect and an indirect geometry effect.
Towards a gauge invariant method for molecular chiroptical properties in TDDFT
Daniele Varsano, Leonardo A. Espinosa-Leal, Xavier Andrade, Miguel A. L. Marques, Rosa di Felice and Angel Rubio, Phys. Chem. Chem. Phys., 2009, 11, 4481
We present a gauge-invariant scheme to calculate the chiroptical response of molecules within TDDFT using either real-time propagation or a frequency-dependent Sternheimer method.
Second-order nonlinear optical properties of transition metal clusters [MoS4Cu4X2Py2] (M = Mo, W; X = Br, I)
Qiaohong Li, Kechen Wu, Yongqin Wei, Rongjian Sa, Yiping Cui, Canggui Lu, Jing Zhu and Jiangang He, Phys. Chem. Chem. Phys., 2009, 11, 4490
The study reveals the sizable quadratic hyperpolarizabilities of these metal clusters with the unambiguous evidence of direct metal–metal interaction contributions.
Absorption and fluorescence properties of oligothiophene biomarkers from long-range-corrected time-dependent density functional theory
Bryan M. Wong, Manuel Piacenza and Fabio Della Sala, Phys. Chem. Chem. Phys., 2009, 11, 4498
Compared to conventional hybrid functionals, range-separated TDDFT methods give a more consistent picture of absorption and fluorescence in oligothiophene biomarkers.
Time-dependent current-density functional theory for generalized open quantum systems
Joel Yuen-Zhou, César Rodríguez-Rosario and Alán Aspuru-Guzik, Phys. Chem. Chem. Phys., 2009, 11, 4509
We have developed time-dependent current-density functional theory for open quantum systems which uses closed non-interacting auxiliary systems.
Optical and magnetic properties of boron fullerenes
Silvana Botti, Alberto Castro, Nektarios N. Lathiotakis, Xavier Andrade and Miguel A. L. Marques, Phys. Chem. Chem. Phys., 2009, 11, 4523
We calculate, from first principles within the time-dependent density-functional theory framework, the linear response properties of the recently proposed boron fullerenes.
This work proposes a class of new nonlocal dynamic exchange–correlation kernels for time dependent current density functional theory.
Bound states in time-dependent quantum transport: oscillations and memory effects in current and density
E. Khosravi, G. Stefanucci, S. Kurth and E.K.U. Gross, Phys. Chem. Chem. Phys., 2009, 11, 4535
Bound states in nano-scale junctions induce non-decaying current oscillations and their occupation strongly depends on the history of the applied potential.
Time-dependent density functional theory for resonant properties: resonance enhanced Raman scattering from the complex electric-dipole polarizability
Abdelsalam Mohammed, Hans Ågren and Patrick Norman, Phys. Chem. Chem. Phys., 2009, 11, 4539
Formulae for differential cross sections in resonant Raman spectroscopy are presented based on resonant-convergent electric-dipole polarizabilities.
On the proton transfer mechanism in ammonia-bridged 7-hydroxyquinoline: a TDDFT molecular dynamics study
Matteo Guglielmi, Ivano Tavernelli and Ursula Rothlisberger, Phys. Chem. Chem. Phys., 2009, 11, 4549
TDDFT-based molecular dynamics is used to investigate the concerted proton transfer mechanism in 1:3 ammonia-bridged complex of 7-hydroxyquinoline molecule. The importance of the n* excited state in the tautomerization mechanism is elucidated.
Chemical and protein shifts in the spectrum of the photoactive yellow protein: a time-dependent density functional theory/molecular mechanics study
Eneritz Muguruza González, Leonardo Guidoni and Carla Molteni, Phys. Chem. Chem. Phys., 2009, 11, 4556
How the light absorption properties of p-coumaric acid change from vacuum to the photoactive yellow protein within a TDDFT/MM scheme.
Excitation energies from ground-state density-functionals by means of generator coordinates
E. Orestes, A. B. F. da Silva and K. Capelle, Phys. Chem. Chem. Phys., 2009, 11, 4564
Excited-state energies calculated from ground-state density functionals via generator coordinates.
A time-dependent density-functional approach to nonadiabatic electron-nucleus dynamics: formulation and photochemical application
Hirotoshi Hirai and Osamu Sugino, Phys. Chem. Chem. Phys., 2009, 11, 4570
Ab initio schemes for nonadiabatic electron-nucleus simulation have been developed on the basis of TD-DFT and applied to photo-isomerization dynamics of a formaldimine molecule.
Wavepacket basis for time-dependent processes and its application to relaxation in resonant electronic transport
Peter Bokes, Phys. Chem. Chem. Phys., 2009, 11, 4579
Temporal behaviour of electronic current in a resonant barrier can be easily understood and qualitatively described using the stroboscopic wavepackets.
Can phthalocyanines and their substituted -para-(methoxy)phenyl derivatives act as photosensitizers in photodynamic therapy? A TD-DFT study
Angelo Domenico Quartarolo, Ida Lanzo, Emilia Sicilia and Nino Russo, Phys. Chem. Chem. Phys., 2009, 11, 4586
A TDDFT investigation for non-planar phthalocyanine derivatives as potential photosensitizers in photodynamic therapy.
Substituent effects on the light-induced C–C and C–Br bond activation in (bisphosphine)(2-tolane)Pt0 complexes. A TD-DFT study
Daniel Escudero, Mariana Assmann, Anne Pospiech, Wolfgang Weigand and Leticia González, Phys. Chem. Chem. Phys., 2009, 11, 4593
Using TD-DFT, the substituent effect on the photochemical reactivity of (bisphosphine)(2-tolane)Pt0 complexes is assessed.
Photodegradation mechanism of the common non-steroid anti-inflammatory drug diclofenac and its carbazole photoproduct
Klefah A. K. Musa and Leif A. Eriksson, Phys. Chem. Chem. Phys., 2009, 11, 4601
Spontaneous dechlorination from the first excited triplet state is the key initial step in the photodegradation of the non-steroidal anti-inflammatory drug (NSAID) diclofenac.
Computation of accurate excitation energies for large organic molecules with double-hybrid density functionals
Lars Goerigk, Jonas Moellmann and Stefan Grimme, Phys. Chem. Chem. Phys., 2009, 11, 4611
Time-dependent double-hybrid density functional theory is thoroughly evaluated for its application to organic and large dye molecules.
Time-dependent current density functional theory via time-dependent deformation functional theory: a constrained search formulation in the time domain
I. V. Tokatly, Phys. Chem. Chem. Phys., 2009, 11, 4621
Time-dependent current density functional theory is formulated in a form of searching for a constrained extremum of a universal action functional that describes many-body dynamics in the comoving frame.
Photoabsorption spectra from adiabatically exact time-dependent density-functional theory in real time
Mark Thiele and Stephan Kümmel, Phys. Chem. Chem. Phys., 2009, 11, 4631
Missing peaks in photoabsorption spectra from adiabatically exact TDDFT are related to double excitations.
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
Oleg V. Gritsenko and Evert Jan Baerends, Phys. Chem. Chem. Phys., 2009, 11, 4640
Double excitations, not included in linear response TDDFT, can be captured with proper frequency dependence in the xc kernel. A common-energy-denominator based derivation of this frequency dependence is given.
Physical signatures of discontinuities of the time-dependent exchange–correlation potential
Daniel Vieira, K. Capelle and C. A. Ullrich, Phys. Chem. Chem. Phys., 2009, 11, 4647
A real-time TDDFT simulation of the dissociation of a double quantum well demonstrates a strong influence of discontinuities of the exchange–correlation potential upon change of particle number.
Autoionizing resonances in time-dependent density functional theory
August J. Krueger and Neepa T. Maitra, Phys. Chem. Chem. Phys., 2009, 11, 4655
The TDDFT exchange–correlation kernel near an autoionizing resonance arising from a double-excitation has the strong frequency-dependent structure shown.
The polarizability in solution of tetra-phenyl-porphyrin derivatives in their excited electronic states: a PCM/TD-DFT study
Roberto Improta, Camilla Ferrante, Renato Bozio and Vincenzo Barone, Phys. Chem. Chem. Phys., 2009, 11, 4664
The excited state properties of large size molecules in solution can be accurately predicted by quantum mechanical calculations.
A new generalized Kohn–Sham method for fundamental band-gaps in solids
Helen R. Eisenberg and Roi Baer, Phys. Chem. Chem. Phys., 2009, 11, 4674
A method for calculating solid-state properties and fundamental band-gaps has been developed using a generalized Kohn–Sham approach, combining a local density approximation (LDA) functional with a long-range explicit exchange orbital functional.