Journal ArticleDOI
Density-Functional Theory for Time-Dependent Systems
Erich Runge,E. K. U. Gross +1 more
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In this article, a time-dependent version of density functional theory was proposed to deal with the non-perturbative quantum mechanical description of interacting many-body systems moving in a very strong timedependent external field.Abstract:
The response of an interacting many-particle system to a time-dependent external field can usually be treated within linear response theory. Due to rapid experimental progress in the field of laser physics, however, ultra-short laser pulses of very high intensity have become available in recent years. The electric field produced in such pulses can reach the strength of the electric field caused by atomic nuclei. If an atomic system is placed in the focus of such a laser pulse one observes a wealth of new phenomena [1] which cannot be explained by traditional perturbation theory. The non-perturbative quantum mechanical description of interacting particles moving in a very strong time-dependent external field therefore has become a prominent problem of theoretical physics. In principle, it requires a full solution of the time-dependent Schrodinger equation for the interacting many-body system, which is an exceedingly difficult task. In view of the success of density functional methods in the treatment of stationary many-body systems and in view of their numerical simplicity, a time-dependent version of density functional theory appears highly desirable, both within and beyond the regime of linear response.read more
Citations
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An Extremely High Molar Extinction Coefficient Ruthenium Sensitizer in Dye-Sensitized Solar Cells: The Effects of π-Conjugation Extension
TL;DR: In this paper, a heteroleptic ruthenium complex (C107) featuring the electron-rich 5-octyl-2,2,bis(3,4-ethylenedioxythiophene) moiety conjugated with 2,2′-bipyridine and exhibiting 10.7% power conversion efficiency measured at the AM1.5G conditions was reported.
Journal ArticleDOI
Phosphorescence color tuning of cyclometalated iridium complexes by o-carborane substitution.
TL;DR: Electrochemical and theoretical studies suggest that carborane substitution on the 4-position of the phenyl ring lowers the (3)MLCT energy by a large contribution to lowest unoccupied molecular orbital (LUMO) delocalization, which in turn assigns the lowest triplet state of 1 as [d(π)(Ir)→π*(C(^)N)] (3]MLCT in character.
Journal ArticleDOI
Theoretical investigation of substituted anthraquinone dyes.
Denis Jacquemin,Julien Preat,Magali Charlot,Valérie Wathelet,Jean-Marie André,Eric A. Perpète +5 more
TL;DR: It turns out that the hybrid Becke-Lee-Yang-Parr and Perdew-Burke-Erzenrhof functionals with the 6-31G (d,p) atomic basis set provide reliable lambda(max) when the solvent effects are included in the model.
Journal ArticleDOI
Time-Dependent Density Functional Tight Binding: New Formulation and Benchmark of Excited States.
TL;DR: A new formulation of time-dependent density functional tight binding (TD-DFTB) is reported, derived from the application of the linear response theory to the ground state DFTB Hamiltonian, without the introduction of additional parameters for the description of the excited states.
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QM/MM Car-Parrinello molecular dynamics study of the solvent effects on the ground state and on the first excited singlet state of acetone in water
Ute F. Röhrig,Irmgard Frank,Jürg Hutter,Alessandro Laio,Joost VandeVondele,Ursula Rothlisberger +5 more
TL;DR: The results demonstrate that for this system a purely classical description of the solvent is sufficient, since inclusion of the first solvent shell of 12 water molecules into the quantum system does not show a significant effect on this transition.
References
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Journal ArticleDOI
Self-Consistent Equations Including Exchange and Correlation Effects
Walter Kohn,L. J. Sham +1 more
TL;DR: In this paper, the Hartree and Hartree-Fock equations are applied to a uniform electron gas, where the exchange and correlation portions of the chemical potential of the gas are used as additional effective potentials.
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Inhomogeneous Electron Gas
P. C. Hohenberg,Walter Kohn +1 more
TL;DR: In this article, the ground state of an interacting electron gas in an external potential was investigated and it was proved that there exists a universal functional of the density, called F[n(mathrm{r})], independent of the potential of the electron gas.
Journal ArticleDOI
Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis
TL;DR: The authors assess various approximate forms for the correlation energy per particle of the spin-polarized homogeneous electron gas that have frequently been used in applications of the local spin density a...
Journal ArticleDOI
Universal variational functionals of electron densities, first-order density matrices, and natural spin-orbitals and solution of the v-representability problem
TL;DR: The v-representability problem, which is especially severe for trial first-order density matrices, has been solved and universal variational functionals in Hartree-Fock and other restricted wavefunction theories are presented.